LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.62977 5.62977 5.62977 Created orthogonal box = (0 0 0) to (6.89504 3.98085 188.52) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.19338 7.9617 9.75105 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 = 23.3 ghost atom cutoff = 23.3 binsize = 11.65, bins = 1 1 17 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) = 5.024 | 5.024 | 5.024 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -13.572697 -13.572697 372.79393 -29.936694 -29.936694 1178.2552 -13.572697 0 100 -13.779017 -13.779017 -1.1691907 -9.6678321 9.6514147 -3.4911546 -13.779017 0 200 -13.78048 -13.78048 1.4821268 5.0430709 -0.52276332 -0.073927147 -13.78048 0 300 -13.780792 -13.780792 6.9235646 6.1924252 12.160322 2.4179463 -13.780792 0 400 -13.780951 -13.780951 -0.26028505 -0.29888081 -0.23769008 -0.24428427 -13.780951 0 500 -13.780966 -13.780966 1.9543312 1.7223654 2.8521692 1.288459 -13.780966 0 600 -13.78097 -13.78097 -0.047636621 0.035042885 0.0040424829 -0.18199523 -13.78097 0 700 -13.783453 -13.783453 -5.2413423 -11.475776 -2.7095811 -1.5386703 -13.783453 0 800 -13.812672 -13.812672 -12.370706 -7.349504 -22.305852 -7.4567611 -13.812672 0 900 -13.822386 -13.822386 2.1103277 -0.65870602 5.76523 1.2244593 -13.822386 0 1000 -13.826557 -13.826557 1.8677841 4.1791637 -1.5208811 2.9450697 -13.826557 0 1100 -13.827259 -13.827259 -0.39182181 -0.56161815 0.70722737 -1.3210746 -13.827259 0 1200 -13.829878 -13.829878 -1.4505342 -10.305905 4.0727135 1.8815893 -13.829878 0 1300 -13.830364 -13.830364 0.14624986 -1.4877424 2.4814026 -0.55491055 -13.830364 0 1400 -13.830531 -13.830531 -0.076380365 -0.23376227 -0.13802455 0.14264572 -13.830531 0 1500 -13.830637 -13.830637 0.34771475 1.5142674 -0.42800219 -0.04312092 -13.830637 0 1600 -13.830717 -13.830717 0.16383533 -0.20531182 2.2736361 -1.5768182 -13.830717 0 1700 -13.830775 -13.830775 0.17524637 0.19080885 0.014119997 0.32081028 -13.830775 0 1800 -13.830798 -13.830798 -0.14165989 0.88860769 -0.86773277 -0.4458546 -13.830798 0 1900 -13.8308 -13.8308 0.051587849 0.023728201 0.020313045 0.1107223 -13.8308 0 2000 -13.830801 -13.830801 0.049569018 -0.031731269 0.156973 0.023465327 -13.830801 0 2100 -13.830801 -13.830801 0.10055703 0.17094558 -0.065985911 0.19671141 -13.830801 0 2200 -13.830804 -13.830804 0.014300063 0.16179588 0.33484648 -0.45374217 -13.830804 0 2300 -13.830804 -13.830804 0.014591874 -0.031486298 -0.034492439 0.10975436 -13.830804 0 2400 -13.830804 -13.830804 -0.0046425506 0.0013880253 0.011032834 -0.026348511 -13.830804 0 2500 -13.830805 -13.830805 -0.0097037236 -0.070224533 -0.027916385 0.069029747 -13.830805 0 2600 -13.830805 -13.830805 0.0026418102 -0.0064500128 0.0026929172 0.011682526 -13.830805 0 2700 -13.830805 -13.830805 0.0067354278 0.0089380811 0.011346554 -7.8352247e-05 -13.830805 0 2800 -13.830805 -13.830805 -8.858811e-05 0.00031636294 -9.1706142e-05 -0.00049042113 -13.830805 0 2811 -13.830805 -13.830805 5.1574148e-06 -7.2007806e-06 5.6363385e-05 -3.369036e-05 -13.830805 0 Loop time of 116.939 on 1 procs for 2811 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.572697439 -13.8308045482 -13.8308045482 Force two-norm initial, final = 3.98374 3.33825e-07 Force max component initial, final = 3.8054 1.81651e-07 Final line search alpha, max atom move = 0.5 9.08257e-08 Iterations, force evaluations = 2811 5609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.16 | 111.16 | 111.16 | 0.0 | 95.05 Neigh | 3.4309 | 3.4309 | 3.4309 | 0.0 | 2.93 Comm | 0.80943 | 0.80943 | 0.80943 | 0.0 | 0.69 Output | 0.0010614 | 0.0010614 | 0.0010614 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.542 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14136 ave 14136 max 14136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137526 ave 137526 max 137526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137526 Ave neighs/atom = 1185.57 Neighbor list builds = 731 Dangerous builds = 467 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2811 -13.570898 -13.570898 371.48026 77.59935 -133.95103 1170.7924 -13.570898 0 2900 -13.774307 -13.774307 -9.8853827 1.8049345 -22.267377 -9.1937059 -13.774307 0 3000 -13.776191 -13.776191 -0.074698335 -0.61319826 -0.31416497 0.70326823 -13.776191 0 3100 -13.77668 -13.77668 -0.16675121 0.21279085 -0.36438266 -0.34866183 -13.77668 0 3200 -13.777038 -13.777038 -6.7310299 -12.350919 1.472212 -9.3143825 -13.777038 0 3300 -13.80957 -13.80957 142.27245 98.79618 192.93832 135.08285 -13.80957 0 3400 -13.823343 -13.823343 -1.1684892 -1.78909 -1.2943685 -0.42200915 -13.823343 0 3500 -13.82858 -13.82858 -7.2725016 -7.5041318 1.2515993 -15.564972 -13.82858 0 3600 -13.830576 -13.830576 -2.9981309 -2.9406929 -5.926691 -0.12700883 -13.830576 0 3700 -13.83201 -13.83201 -0.69610161 -0.50365124 -0.46415411 -1.1204995 -13.83201 0 3800 -13.832564 -13.832564 2.1359242 4.5932861 1.1597265 0.65475983 -13.832564 0 3900 -13.832888 -13.832888 1.5790641 -2.5060315 1.632973 5.6102506 -13.832888 0 4000 -13.833591 -13.833591 -2.8726108 -6.0309365 -1.6005215 -0.98637428 -13.833591 0 4100 -13.833732 -13.833732 0.18361295 0.036480746 0.75606478 -0.24170669 -13.833732 0 4200 -13.833766 -13.833766 0.16771228 0.38489832 0.96809144 -0.84985291 -13.833766 0 4300 -13.833835 -13.833835 0.034684868 0.10032636 0.067175242 -0.063447001 -13.833835 0 4400 -13.833858 -13.833858 -0.1219925 -0.12034366 -0.17630472 -0.069329142 -13.833858 0 4500 -13.833859 -13.833859 -0.23627044 -0.12724018 -0.21907528 -0.36249587 -13.833859 0 4600 -13.833861 -13.833861 -0.0025385561 -0.01553485 -0.00068319362 0.0086023758 -13.833861 0 4700 -13.833861 -13.833861 0.004264059 -0.01975443 -0.094516261 0.12706287 -13.833861 0 4800 -13.833862 -13.833862 -0.081461416 -0.083390244 -0.0040631912 -0.15693081 -13.833862 0 4900 -13.833862 -13.833862 -0.013169552 0.0070684176 -0.043893606 -0.0026834683 -13.833862 0 5000 -13.833863 -13.833863 -0.018321408 0.17865215 -0.054237702 -0.17937867 -13.833863 0 5100 -13.833863 -13.833863 0.096743713 0.26802403 0.04376639 -0.02155928 -13.833863 0 5200 -13.833863 -13.833863 -0.0047674781 -0.0069833504 -0.0018528639 -0.0054662199 -13.833863 0 5300 -13.833863 -13.833863 0.01179492 0.011474103 0.01226285 0.011647806 -13.833863 0 5400 -13.833863 -13.833863 -0.00056914266 -0.001834458 -0.0026106861 0.0027377161 -13.833863 0 5500 -13.833863 -13.833863 -0.0020528022 -0.0012138049 -0.001547467 -0.0033971347 -13.833863 0 5600 -13.833863 -13.833863 0.00046252563 0.00092319317 0.0012306661 -0.00076628241 -13.833863 0 5700 -13.833863 -13.833863 0.00083897318 0.0011943588 -0.0014257208 0.0027482816 -13.833863 0 5800 -13.833863 -13.833863 0.00052563989 0.0023856713 -0.0011616833 0.00035293166 -13.833863 0 5900 -13.833863 -13.833863 -0.001760627 -0.00348385 -0.0022445921 0.00044656099 -13.833863 0 5974 -13.833863 -13.833863 -1.7796341e-07 9.8052281e-07 -8.5824542e-07 -6.5616763e-07 -13.833863 0 Loop time of 163.666 on 1 procs for 3163 steps with 116 atoms 40.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5708980726 -13.8338630652 -13.8338630652 Force two-norm initial, final = 3.98577 3.76775e-07 Force max component initial, final = 3.78179 8.6322e-08 Final line search alpha, max atom move = 0.5 4.3161e-08 Iterations, force evaluations = 3163 6315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.34 | 156.34 | 156.34 | 0.0 | 95.52 Neigh | 4.0405 | 4.0405 | 4.0405 | 0.0 | 2.47 Comm | 1.1769 | 1.1769 | 1.1769 | 0.0 | 0.72 Output | 0.0012107 | 0.0012107 | 0.0012107 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.111 | | | 1.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137926 ave 137926 max 137926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137926 Ave neighs/atom = 1189.02 Neighbor list builds = 724 Dangerous builds = 442 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5974 -13.833863 -13.833863 -1.7796516e-07 9.8052438e-07 -8.5824605e-07 -6.5617383e-07 -13.833863 0 5975 -13.833863 -13.833863 -1.7796516e-07 9.8052438e-07 -8.5824605e-07 -6.5617383e-07 -13.833863 0 Loop time of 0.100204 on 1 procs for 1 steps with 116 atoms 31.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8338630652 -13.8338630652 -13.8338630652 Force two-norm initial, final = 3.21287e-07 3.21287e-07 Force max component initial, final = 8.6322e-08 8.6322e-08 Final line search alpha, max atom move = 0.5 4.3161e-08 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099775 | 0.099775 | 0.099775 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 3.8147e-06 | 3.8147e-06 | 0.0 | 0.00 Other | | 0.000253 | | | 0.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137921 ave 137921 max 137921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137921 Ave neighs/atom = 1188.97 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5975 -13.832348 -13.832348 2.3038886 -11.72216 12.53692 6.0969052 -13.832348 0 6000 -13.832377 -13.832377 -0.24725834 -0.41467947 -0.51702286 0.18992729 -13.832377 0 6100 -13.832381 -13.832381 0.19272293 0.22651604 0.18673787 0.16491486 -13.832381 0 6200 -13.832381 -13.832381 -0.011440312 0.038584114 -0.005927185 -0.066977864 -13.832381 0 6300 -13.832381 -13.832381 -0.00098504112 -0.0030668816 -0.015531203 0.015642961 -13.832381 0 6400 -13.832381 -13.832381 -0.017481025 -0.036913781 -0.013061067 -0.0024682267 -13.832381 0 6500 -13.832381 -13.832381 -0.00043252845 -0.00012077505 -0.00094791718 -0.00022889313 -13.832381 0 6600 -13.832381 -13.832381 4.6530221e-07 6.3392097e-06 -5.1074898e-06 1.6418674e-07 -13.832381 0 6681 -13.832381 -13.832381 9.4798284e-09 1.511946e-07 -5.2883812e-08 -6.9871299e-08 -13.832381 0 Loop time of 47.8313 on 1 procs for 706 steps with 116 atoms 31.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8323481413 -13.8323811326 -13.8323811326 Force two-norm initial, final = 0.058982 1.42874e-08 Force max component initial, final = 0.0404904 3.21526e-09 Final line search alpha, max atom move = 0.5 1.60763e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.756 | 46.756 | 46.756 | 0.0 | 97.75 Neigh | 0.019553 | 0.019553 | 0.019553 | 0.0 | 0.04 Comm | 0.32933 | 0.32933 | 0.32933 | 0.0 | 0.69 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0017474 | 0.0017474 | 0.0017474 | 0.0 | 0.00 Other | | 0.7242 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137865 ave 137865 max 137865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137865 Ave neighs/atom = 1188.49 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 : 6681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6681 -13.828612 -13.828612 5.7230317 -10.552387 12.604602 15.11688 -13.828612 0 6700 -13.828735 -13.828735 0.20884939 0.27663014 0.13958107 0.21033696 -13.828735 0 6800 -13.828755 -13.828755 0.36643646 0.37549327 0.35452431 0.36929179 -13.828755 0 6900 -13.828755 -13.828755 0.0047001592 -0.039752469 0.010002186 0.043850761 -13.828755 0 7000 -13.828755 -13.828755 -0.0073307625 -0.0043762054 -0.013348341 -0.0042677409 -13.828755 0 7100 -13.828755 -13.828755 0.0012241229 0.00010701878 -0.00025955748 0.0038249075 -13.828755 0 7200 -13.828755 -13.828755 0.0032877706 0.0034884265 0.0035193124 0.0028555728 -13.828755 0 7300 -13.828755 -13.828755 0.0003464415 0.00070830885 0.00076535771 -0.00043434205 -13.828755 0 7400 -13.828755 -13.828755 -0.00050870417 -0.0010522842 -0.00096489706 0.00049106878 -13.828755 0 7500 -13.828755 -13.828755 -5.2456461e-05 4.9537638e-05 4.5252881e-05 -0.0002521599 -13.828755 0 7600 -13.828755 -13.828755 8.1869457e-06 7.3143622e-06 7.5148209e-06 9.731654e-06 -13.828755 0 7700 -13.828755 -13.828755 -2.3287053e-07 -4.453856e-07 -4.2941687e-07 1.7619088e-07 -13.828755 0 7736 -13.828755 -13.828755 1.739252e-08 4.7145881e-09 6.2440566e-09 4.1218916e-08 -13.828755 0 Loop time of 65.9753 on 1 procs for 1055 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8286117578 -13.82875513 -13.82875513 Force two-norm initial, final = 0.0729133 2.49863e-10 Force max component initial, final = 0.0488261 1.33126e-10 Final line search alpha, max atom move = 0.5 6.65632e-11 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.482 | 64.482 | 64.482 | 0.0 | 97.74 Neigh | 0.11011 | 0.11011 | 0.11011 | 0.0 | 0.17 Comm | 0.34641 | 0.34641 | 0.34641 | 0.0 | 0.53 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Modify | 0.0025673 | 0.0025673 | 0.0025673 | 0.0 | 0.00 Other | | 1.034 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137689 ave 137689 max 137689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137689 Ave neighs/atom = 1186.97 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 : 7736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7736 -13.823957 -13.823957 7.4137653 -8.8088806 11.580395 19.469782 -13.823957 0 7800 -13.824177 -13.824177 0.087132844 -1.0207072 0.074963769 1.2071419 -13.824177 0 7900 -13.824179 -13.824179 0.00133242 0.0040944107 0.0042267859 -0.0043239365 -13.824179 0 8000 -13.824179 -13.824179 0.0079071281 0.0181557 0.020276385 -0.014710701 -13.824179 0 8100 -13.824179 -13.824179 -0.0052013794 -0.0057545055 -0.0088282149 -0.001021418 -13.824179 0 8200 -13.824179 -13.824179 0.00084671739 0.0053546815 0.0019134261 -0.0047279555 -13.824179 0 8300 -13.824179 -13.824179 0.0011271511 0.00055855259 9.2659598e-05 0.002730241 -13.824179 0 8400 -13.824179 -13.824179 -0.00020547373 -0.00018358243 -0.00029099039 -0.00014184835 -13.824179 0 8457 -13.824179 -13.824179 1.5937338e-07 -1.5776273e-05 -7.53567e-07 1.7007961e-05 -13.824179 0 Loop time of 44.1312 on 1 procs for 721 steps with 116 atoms 33.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8239569573 -13.8241794653 -13.8241794653 Force two-norm initial, final = 0.079681 9.76557e-08 Force max component initial, final = 0.0628958 5.494e-08 Final line search alpha, max atom move = 0.5 2.747e-08 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.314 | 43.314 | 43.314 | 0.0 | 98.15 Neigh | 0.058431 | 0.058431 | 0.058431 | 0.0 | 0.13 Comm | 0.22228 | 0.22228 | 0.22228 | 0.0 | 0.50 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0018075 | 0.0018075 | 0.0018075 | 0.0 | 0.00 Other | | 0.534 | | | 1.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137625 ave 137625 max 137625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137625 Ave neighs/atom = 1186.42 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 : 8457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8457 -13.81935 -13.81935 7.538081 -7.0742541 9.8486808 19.839816 -13.81935 0 8500 -13.819562 -13.819562 -0.1420996 -0.18151822 -0.56326969 0.31848911 -13.819562 0 8600 -13.819573 -13.819573 -0.10925115 0.20241157 -0.270913 -0.25925203 -13.819573 0 8700 -13.819574 -13.819574 0.0064550718 0.054365328 -0.084822222 0.049822109 -13.819574 0 8800 -13.819574 -13.819574 0.0060913399 -0.028708491 0.054274056 -0.0072915451 -13.819574 0 8900 -13.819574 -13.819574 0.015631364 0.016798052 0.030019927 7.6113964e-05 -13.819574 0 9000 -13.819574 -13.819574 0.0066758184 0.0019303782 0.013415521 0.0046815563 -13.819574 0 9100 -13.819574 -13.819574 0.0045854352 0.0079893049 0.0036916652 0.0020753354 -13.819574 0 9200 -13.819574 -13.819574 0.00045800641 0.00034171288 0.00053777716 0.00049452919 -13.819574 0 9300 -13.819574 -13.819574 0.00012657996 0.00015054059 2.0510927e-05 0.00020868836 -13.819574 0 9400 -13.819574 -13.819574 4.0979065e-05 4.8966681e-05 4.1932426e-05 3.2038089e-05 -13.819574 0 9500 -13.819574 -13.819574 2.7977039e-06 5.8142279e-06 2.8788402e-06 -2.9995629e-07 -13.819574 0 9514 -13.819574 -13.819574 -2.8483041e-09 3.1643183e-07 -5.3300264e-07 2.080259e-07 -13.819574 0 Loop time of 64.6252 on 1 procs for 1057 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8193500525 -13.8195743941 -13.8195743941 Force two-norm initial, final = 0.0763651 1.30357e-08 Force max component initial, final = 0.0641048 2.13311e-09 Final line search alpha, max atom move = 0.5 1.06655e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.31 | 63.31 | 63.31 | 0.0 | 97.96 Neigh | 0.0758 | 0.0758 | 0.0758 | 0.0 | 0.12 Comm | 0.43728 | 0.43728 | 0.43728 | 0.0 | 0.68 Output | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.00 Modify | 0.0024807 | 0.0024807 | 0.0024807 | 0.0 | 0.00 Other | | 0.7993 | | | 1.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 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 : 9514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9514 -13.815369 -13.815369 6.5899905 -5.3578102 7.7792806 17.348501 -13.815369 0 9600 -13.815539 -13.815539 0.10834822 0.13331646 -0.066575538 0.25830375 -13.815539 0 9700 -13.81554 -13.81554 -0.03956177 -0.085980784 -0.025696526 -0.0070080012 -13.81554 0 9800 -13.81554 -13.81554 -0.0068741878 -0.011657706 -0.0083755887 -0.00058926884 -13.81554 0 9900 -13.81554 -13.81554 -0.0015316342 0.010435667 -0.016458323 0.001427753 -13.81554 0 10000 -13.81554 -13.81554 -5.640569e-05 0.00012255059 -0.00025612826 -3.5639394e-05 -13.81554 0 10100 -13.81554 -13.81554 -0.00028889285 -0.00085984101 -0.00012704278 0.00012020523 -13.81554 0 10200 -13.81554 -13.81554 -3.3327403e-06 -1.8471519e-05 -4.5717345e-07 8.9304712e-06 -13.81554 0 10220 -13.81554 -13.81554 -1.2799298e-08 -1.4292291e-08 4.1045553e-09 -2.8210158e-08 -13.81554 0 Loop time of 43.4052 on 1 procs for 706 steps with 116 atoms 33.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8153686458 -13.8155403867 -13.8155403867 Force two-norm initial, final = 0.0649473 1.84738e-08 Force max component initial, final = 0.0560675 4.3945e-09 Final line search alpha, max atom move = 0.5 2.19725e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.477 | 42.477 | 42.477 | 0.0 | 97.86 Neigh | 0.060703 | 0.060703 | 0.060703 | 0.0 | 0.14 Comm | 0.25407 | 0.25407 | 0.25407 | 0.0 | 0.59 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.0016329 | 0.0016329 | 0.0016329 | 0.0 | 0.00 Other | | 0.6119 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137377 ave 137377 max 137377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137377 Ave neighs/atom = 1184.28 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 : 10220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10220 -13.812326 -13.812326 5.084785 -3.7503208 5.6104157 13.39426 -13.812326 0 10300 -13.812424 -13.812424 -0.34751377 -0.31280792 -0.33795449 -0.3917789 -13.812424 0 10400 -13.812426 -13.812426 0.029761255 0.098161741 0.038239862 -0.04711784 -13.812426 0 10500 -13.812427 -13.812427 -0.20596003 -0.26460617 -0.39715266 0.043878743 -13.812427 0 10600 -13.812428 -13.812428 0.016252279 0.010971373 0.047589469 -0.0098040071 -13.812428 0 10700 -13.812428 -13.812428 0.005807105 -0.0062672882 0.040068445 -0.016379841 -13.812428 0 10800 -13.812428 -13.812428 0.0072118144 0.00041394337 0.042857847 -0.021636347 -13.812428 0 10900 -13.812428 -13.812428 0.0031496152 -0.0079903983 0.017983265 -0.00054402092 -13.812428 0 11000 -13.812428 -13.812428 -0.0021626548 -0.00086750872 -0.0044808962 -0.0011395594 -13.812428 0 11100 -13.812428 -13.812428 -4.9936741e-05 3.6988434e-05 -0.00017678262 -1.0016035e-05 -13.812428 0 11200 -13.812428 -13.812428 -1.0716313e-05 -1.0158677e-05 -1.0280307e-05 -1.1709955e-05 -13.812428 0 11205 -13.812428 -13.812428 9.1450847e-06 1.318932e-05 4.4807219e-06 9.7652124e-06 -13.812428 0 Loop time of 58.3807 on 1 procs for 985 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8123256456 -13.812427962 -13.812427962 Force two-norm initial, final = 0.0493395 6.89597e-08 Force max component initial, final = 0.0432966 4.26433e-08 Final line search alpha, max atom move = 1 4.26433e-08 Iterations, force evaluations = 985 1967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.117 | 57.117 | 57.117 | 0.0 | 97.84 Neigh | 0.10763 | 0.10763 | 0.10763 | 0.0 | 0.18 Comm | 0.31335 | 0.31335 | 0.31335 | 0.0 | 0.54 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.00 Modify | 0.0021546 | 0.0021546 | 0.0021546 | 0.0 | 0.00 Other | | 0.84 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137297 ave 137297 max 137297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137297 Ave neighs/atom = 1183.59 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 : 11205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11205 -13.810382 -13.810382 3.2697934 -2.2715524 3.4748138 8.6061187 -13.810382 0 11300 -13.810424 -13.810424 0.022162013 0.087359173 0.018191844 -0.039064977 -13.810424 0 11400 -13.810424 -13.810424 0.0065521521 -0.025885317 0.011652758 0.033889015 -13.810424 0 11500 -13.810424 -13.810424 0.034757443 0.043103324 0.067411933 -0.0062429278 -13.810424 0 11600 -13.810424 -13.810424 0.0054935213 0.0010132962 0.012040136 0.0034271314 -13.810424 0 11700 -13.810424 -13.810424 0.00029732246 0.0014172221 0.00038549951 -0.00091075425 -13.810424 0 11800 -13.810424 -13.810424 4.2666986e-05 0.00013669364 -7.1870809e-05 6.3178127e-05 -13.810424 0 11900 -13.810424 -13.810424 2.4649772e-07 -1.3579517e-07 -1.8421763e-09 8.7713051e-07 -13.810424 0 12000 -13.810424 -13.810424 -9.2473578e-08 2.9750962e-08 -3.13923e-07 6.7513075e-09 -13.810424 0 12100 -13.810424 -13.810424 -7.2280332e-08 -9.5360111e-08 -5.0749252e-08 -7.0731633e-08 -13.810424 0 12103 -13.810424 -13.810424 -2.9366102e-08 3.7778624e-08 -1.0675031e-07 -1.9126623e-08 -13.810424 0 Loop time of 54.8186 on 1 procs for 898 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8103820893 -13.8104244946 -13.8104244946 Force two-norm initial, final = 0.0314407 3.82757e-10 Force max component initial, final = 0.0278234 3.45151e-10 Final line search alpha, max atom move = 1 3.45151e-10 Iterations, force evaluations = 898 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.873 | 53.873 | 53.873 | 0.0 | 98.28 Neigh | 0.013545 | 0.013545 | 0.013545 | 0.0 | 0.02 Comm | 0.28847 | 0.28847 | 0.28847 | 0.0 | 0.53 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.00 Modify | 0.022731 | 0.022731 | 0.022731 | 0.0 | 0.04 Other | | 0.6203 | | | 1.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137265 ave 137265 max 137265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137265 Ave neighs/atom = 1183.32 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 : 12103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12103 -13.809612 -13.809612 1.3063272 -0.87973836 1.3768384 3.4218816 -13.809612 0 12200 -13.809619 -13.809619 -0.056387419 -0.074839186 -0.072383426 -0.021939646 -13.809619 0 12300 -13.809619 -13.809619 -0.0013998023 -0.016615703 0.0029131387 0.0095031575 -13.809619 0 12400 -13.809619 -13.809619 0.0033450826 0.0017196805 0.0011686019 0.0071469655 -13.809619 0 12500 -13.809619 -13.809619 -0.0014187731 -0.0024680974 -0.0027831482 0.00099492634 -13.809619 0 12600 -13.809619 -13.809619 0.00070874172 6.9302546e-05 -7.3459077e-05 0.0021303817 -13.809619 0 12700 -13.809619 -13.809619 0.00074998838 0.00096576267 0.0010216555 0.00026254693 -13.809619 0 12800 -13.809619 -13.809619 -8.1771299e-05 0.00011192955 0.00016628638 -0.00052352983 -13.809619 0 12809 -13.809619 -13.809619 -5.3536462e-09 1.3281505e-06 -1.4870183e-06 1.4280684e-07 -13.809619 0 Loop time of 43.5978 on 1 procs for 706 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8096118579 -13.8096186979 -13.8096186979 Force two-norm initial, final = 0.0124808 8.46492e-08 Force max component initial, final = 0.011064 1.91405e-08 Final line search alpha, max atom move = 0.5 9.57026e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.821 | 42.821 | 42.821 | 0.0 | 98.22 Neigh | 0.0093808 | 0.0093808 | 0.0093808 | 0.0 | 0.02 Comm | 0.19799 | 0.19799 | 0.19799 | 0.0 | 0.45 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.00 Modify | 0.0016768 | 0.0016768 | 0.0016768 | 0.0 | 0.00 Other | | 0.5678 | | | 1.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12809 -13.810039 -13.810039 -0.64200094 0.46469158 -0.65966962 -1.7310248 -13.810039 0 12900 -13.810041 -13.810041 0.057900515 0.046831498 0.019259648 0.1076104 -13.810041 0 13000 -13.810041 -13.810041 -0.007452595 -1.02727e-05 -0.0076828165 -0.014664696 -13.810041 0 13100 -13.810041 -13.810041 0.0031478886 -0.0010280531 0.0029102774 0.0075614417 -13.810041 0 13200 -13.810041 -13.810041 0.00041259103 -0.0019899254 0.00025050736 0.0029771911 -13.810041 0 13300 -13.810041 -13.810041 -0.00036041272 -3.1733628e-05 -0.00038444971 -0.00066505481 -13.810041 0 13400 -13.810041 -13.810041 0.00049237517 0.0003868989 0.00027387429 0.00081635232 -13.810041 0 13500 -13.810041 -13.810041 -1.1470691e-05 6.7590433e-06 -8.8840244e-06 -3.2287093e-05 -13.810041 0 13514 -13.810041 -13.810041 -5.8992787e-07 2.1571569e-08 -6.9203457e-06 5.1289906e-06 -13.810041 0 Loop time of 42.6193 on 1 procs for 705 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8100391954 -13.8100410153 -13.8100410153 Force two-norm initial, final = 0.00628933 3.30829e-08 Force max component initial, final = 0.00559717 2.23762e-08 Final line search alpha, max atom move = 0.5 1.11881e-08 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.018 | 42.018 | 42.018 | 0.0 | 98.59 Neigh | 0.028632 | 0.028632 | 0.028632 | 0.0 | 0.07 Comm | 0.17739 | 0.17739 | 0.17739 | 0.0 | 0.42 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.0016479 | 0.0016479 | 0.0016479 | 0.0 | 0.00 Other | | 0.3937 | | | 0.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137399 ave 137399 max 137399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137399 Ave neighs/atom = 1184.47 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13514 -13.81165 -13.81165 -2.5175106 1.8066719 -2.6318161 -6.7273876 -13.81165 0 13600 -13.811676 -13.811676 0.15216111 0.20072559 0.25024401 0.0055137502 -13.811676 0 13700 -13.811677 -13.811677 -0.018368325 0.0016968561 0.035624538 -0.092426368 -13.811677 0 13800 -13.811677 -13.811677 -0.077351729 -0.067213064 0.013710862 -0.17855298 -13.811677 0 13900 -13.811677 -13.811677 -0.030996445 -0.12583859 -0.022124582 0.054973843 -13.811677 0 14000 -13.811677 -13.811677 0.0017179278 0.0039100466 0.0011714248 7.2311864e-05 -13.811677 0 14100 -13.811677 -13.811677 -0.00089628296 -0.0009475862 -0.00018872209 -0.0015525406 -13.811677 0 14200 -13.811677 -13.811677 0.00029228817 0.00025408797 -0.00035865503 0.00098143157 -13.811677 0 14220 -13.811677 -13.811677 3.8425432e-08 6.049309e-07 -2.9053638e-07 -1.9911822e-07 -13.811677 0 Loop time of 41.2976 on 1 procs for 706 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8116495202 -13.8116768875 -13.8116768875 Force two-norm initial, final = 0.0245098 1.24697e-07 Force max component initial, final = 0.0217522 2.41388e-08 Final line search alpha, max atom move = 0.5 1.20694e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.26 | 40.26 | 40.26 | 0.0 | 97.49 Neigh | 0.056084 | 0.056084 | 0.056084 | 0.0 | 0.14 Comm | 0.25281 | 0.25281 | 0.25281 | 0.0 | 0.61 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.001523 | 0.001523 | 0.001523 | 0.0 | 0.00 Other | | 0.7266 | | | 1.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 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 : 14220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14220 -13.814381 -13.814381 -4.2808818 3.1474793 -4.6263836 -11.363741 -13.814381 0 14300 -13.814458 -13.814458 -0.075226609 -0.066755606 -0.12041175 -0.038512473 -13.814458 0 14400 -13.814459 -13.814459 0.01548273 0.032192353 0.027377682 -0.013121845 -13.814459 0 14500 -13.814459 -13.814459 -0.0018300726 -0.0074610459 -0.00571593 0.0076867581 -13.814459 0 14600 -13.814459 -13.814459 -0.0049145369 -0.0062019348 -0.0062666718 -0.0022750042 -13.814459 0 14700 -13.814459 -13.814459 -0.00048397923 -0.0010709249 -0.0007786282 0.00039761539 -13.814459 0 14800 -13.814459 -13.814459 0.00025308512 -0.00032557343 -0.0005221078 0.0016069366 -13.814459 0 14900 -13.814459 -13.814459 0.00011173334 5.7558115e-05 8.5926497e-05 0.00019171542 -13.814459 0 15000 -13.814459 -13.814459 -1.2593558e-05 -1.9634487e-05 -1.1393568e-05 -6.7526189e-06 -13.814459 0 15100 -13.814459 -13.814459 -3.3102637e-07 -1.3019784e-07 8.0577923e-07 -1.6686605e-06 -13.814459 0 15200 -13.814459 -13.814459 1.7590925e-08 2.506406e-08 1.2034044e-08 1.5674669e-08 -13.814459 0 15282 -13.814459 -13.814459 -8.1493679e-11 -1.1891154e-10 -1.3308525e-11 -1.1226097e-10 -13.814459 0 Loop time of 60.3323 on 1 procs for 1062 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8143806215 -13.8144591511 -13.8144591511 Force two-norm initial, final = 0.0416713 1.28912e-12 Force max component initial, final = 0.0367403 4.32601e-13 Final line search alpha, max atom move = 0.5 2.163e-13 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.083 | 59.083 | 59.083 | 0.0 | 97.93 Neigh | 0.15618 | 0.15618 | 0.15618 | 0.0 | 0.26 Comm | 0.30973 | 0.30973 | 0.30973 | 0.0 | 0.51 Output | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.00 Modify | 0.020343 | 0.020343 | 0.020343 | 0.0 | 0.03 Other | | 0.7626 | | | 1.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137303 ave 137303 max 137303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137303 Ave neighs/atom = 1183.65 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 : 15282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15282 -13.818095 -13.818095 -5.6926728 4.5447541 -6.5147605 -15.108012 -13.818095 0 15300 -13.818216 -13.818216 1.6672967 5.8183218 2.277507 -3.0939388 -13.818216 0 15400 -13.818236 -13.818236 0.27626552 0.62642081 0.31848872 -0.11611297 -13.818236 0 15500 -13.818238 -13.818238 -0.14230667 -0.11585241 -0.33858261 0.027515023 -13.818238 0 15600 -13.818238 -13.818238 0.0048252424 0.00097276752 0.075737766 -0.062234807 -13.818238 0 15700 -13.818238 -13.818238 -0.0012055469 0.002383396 -0.00016788568 -0.0058321511 -13.818238 0 15800 -13.818238 -13.818238 -0.00078431001 -0.00018683188 -0.00087411728 -0.0012919809 -13.818238 0 15900 -13.818238 -13.818238 -7.8673372e-07 2.3509042e-07 3.2730258e-07 -2.9225942e-06 -13.818238 0 15988 -13.818238 -13.818238 8.4135093e-10 1.0858582e-09 -3.3757643e-10 1.775771e-09 -13.818238 0 Loop time of 39.8071 on 1 procs for 706 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8180953686 -13.818238131 -13.818238131 Force two-norm initial, final = 0.0561384 9.89776e-10 Force max component initial, final = 0.0488391 3.04219e-10 Final line search alpha, max atom move = 0.5 1.52109e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.881 | 38.881 | 38.881 | 0.0 | 97.67 Neigh | 0.070732 | 0.070732 | 0.070732 | 0.0 | 0.18 Comm | 0.22791 | 0.22791 | 0.22791 | 0.0 | 0.57 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0014157 | 0.0014157 | 0.0014157 | 0.0 | 0.00 Other | | 0.6255 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137303 ave 137303 max 137303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137303 Ave neighs/atom = 1183.65 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 : 15988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15988 -13.822523 -13.822523 -6.7146364 5.945583 -8.3522229 -17.737269 -13.822523 0 16000 -13.822683 -13.822683 -7.9560994 -9.7004766 -9.6634356 -4.5043861 -13.822683 0 16100 -13.822719 -13.822719 -0.15342203 0.38233366 -0.17158622 -0.67101353 -13.822719 0 16200 -13.82272 -13.82272 0.15622984 0.22483868 0.0093317773 0.23451907 -13.82272 0 16300 -13.822721 -13.822721 -0.10600327 -0.12755216 0.080516475 -0.27097412 -13.822721 0 16400 -13.822723 -13.822723 0.00016878837 0.016813468 -0.004627014 -0.011680089 -13.822723 0 16500 -13.822723 -13.822723 0.012340841 0.0020251784 0.016037012 0.018960333 -13.822723 0 16600 -13.822723 -13.822723 -0.00016258406 0.0010040766 -0.0013199857 -0.00017184311 -13.822723 0 16700 -13.822723 -13.822723 3.8969894e-07 -4.3814936e-07 5.0332845e-05 -4.8725598e-05 -13.822723 0 16800 -13.822723 -13.822723 3.0410533e-06 3.6035988e-06 -1.8115622e-06 7.3311235e-06 -13.822723 0 16900 -13.822723 -13.822723 -8.3728855e-08 -9.2071977e-08 -5.2558308e-08 -1.0655628e-07 -13.822723 0 17000 -13.822723 -13.822723 4.6012026e-10 5.0302295e-10 5.6569322e-10 3.1164462e-10 -13.822723 0 17100 -13.822723 -13.822723 -4.5938535e-11 5.6916309e-11 1.5918808e-11 -2.1065072e-10 -13.822723 0 17150 -13.822723 -13.822723 -4.2890388e-11 -4.37333e-11 -4.1851194e-11 -4.3086668e-11 -13.822723 0 Loop time of 70.3051 on 1 procs for 1162 steps with 116 atoms 33.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8225230031 -13.8227227183 -13.8227227183 Force two-norm initial, final = 0.0673229 3.08998e-13 Force max component initial, final = 0.057328 1.41301e-13 Final line search alpha, max atom move = 1 1.41301e-13 Iterations, force evaluations = 1162 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.938 | 68.938 | 68.938 | 0.0 | 98.06 Neigh | 0.057853 | 0.057853 | 0.057853 | 0.0 | 0.08 Comm | 0.41361 | 0.41361 | 0.41361 | 0.0 | 0.59 Output | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.00 Modify | 0.014271 | 0.014271 | 0.014271 | 0.0 | 0.02 Other | | 0.8809 | | | 1.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137415 ave 137415 max 137415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137415 Ave neighs/atom = 1184.61 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 : 17150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17150 -13.827186 -13.827186 -6.9321721 7.5447385 -10.036992 -18.304263 -13.827186 0 17200 -13.827393 -13.827393 -0.24058902 0.039029531 0.0023414298 -0.76313802 -13.827393 0 17300 -13.827401 -13.827401 -0.53554357 -0.38554069 -0.37703738 -0.84405264 -13.827401 0 17400 -13.827402 -13.827402 -0.19947739 -0.14257824 -0.17045564 -0.28539827 -13.827402 0 17500 -13.827403 -13.827403 -0.09591394 -0.064414966 -0.048889793 -0.17443706 -13.827403 0 17600 -13.827403 -13.827403 -0.005728755 0.0003566191 -0.017323776 -0.00021910844 -13.827403 0 17700 -13.827403 -13.827403 0.017149597 0.058853535 0.017428421 -0.024833165 -13.827403 0 17800 -13.827403 -13.827403 -0.0028736527 -0.0110157 0.0088708683 -0.0064761262 -13.827403 0 17900 -13.827403 -13.827403 0.0017963876 0.0031633127 0.0025080312 -0.00028218096 -13.827403 0 18000 -13.827403 -13.827403 -5.7996098e-05 0.00045797796 0.00036320153 -0.00099516778 -13.827403 0 18100 -13.827403 -13.827403 -0.00074132111 -0.00042177093 -0.00036457506 -0.0014376173 -13.827403 0 18200 -13.827403 -13.827403 -0.00034350271 -0.00055106674 -0.00023069961 -0.00024874179 -13.827403 0 18215 -13.827403 -13.827403 -1.1680252e-05 5.6650205e-05 -7.421635e-05 -1.7474613e-05 -13.827403 0 Loop time of 66.3698 on 1 procs for 1065 steps with 116 atoms 33.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8271855157 -13.827403021 -13.827403021 Force two-norm initial, final = 0.072832 4.46461e-07 Force max component initial, final = 0.0591478 2.39797e-07 Final line search alpha, max atom move = 0.5 1.19899e-07 Iterations, force evaluations = 1065 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.774 | 64.774 | 64.774 | 0.0 | 97.60 Neigh | 0.11919 | 0.11919 | 0.11919 | 0.0 | 0.18 Comm | 0.30015 | 0.30015 | 0.30015 | 0.0 | 0.45 Output | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.00 Modify | 0.038163 | 0.038163 | 0.038163 | 0.0 | 0.06 Other | | 1.138 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137511 ave 137511 max 137511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137511 Ave neighs/atom = 1185.44 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18215 -13.831295 -13.831295 -6.0560711 9.170204 -11.372522 -15.965895 -13.831295 0 18300 -13.83146 -13.83146 0.18595923 -1.4653432 0.30623499 1.7169859 -13.83146 0 18400 -13.831463 -13.831463 0.070976814 -0.050908006 0.16201997 0.10181847 -13.831463 0 18500 -13.831463 -13.831463 -0.087546417 -0.022130409 -0.15296107 -0.087547768 -13.831463 0 18600 -13.831463 -13.831463 0.01448235 0.086254269 -0.0030882175 -0.039719002 -13.831463 0 18700 -13.831463 -13.831463 -0.002804005 -0.003510508 -0.00081479515 -0.0040867117 -13.831463 0 18800 -13.831463 -13.831463 -4.3523645e-05 -6.5914515e-05 -0.00013855344 7.389702e-05 -13.831463 0 18900 -13.831463 -13.831463 1.1263301e-07 3.6946104e-08 1.2825035e-07 1.7270257e-07 -13.831463 0 19000 -13.831463 -13.831463 8.7303449e-08 1.2705163e-07 1.1914053e-07 1.5718194e-08 -13.831463 0 19100 -13.831463 -13.831463 -5.7531302e-08 -3.4391609e-08 4.3632184e-08 -1.8183448e-07 -13.831463 0 19200 -13.831463 -13.831463 -8.2251148e-09 -3.3732349e-08 -3.195613e-08 4.1013135e-08 -13.831463 0 19277 -13.831463 -13.831463 -1.2411061e-10 -3.9006562e-10 -1.2627522e-09 1.280486e-09 -13.831463 0 Loop time of 65.9794 on 1 procs for 1062 steps with 116 atoms 33.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8312951515 -13.8314629835 -13.8314629835 Force two-norm initial, final = 0.0707768 4.34074e-11 Force max component initial, final = 0.0515804 9.52425e-12 Final line search alpha, max atom move = 0.5 4.76212e-12 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.458 | 64.458 | 64.458 | 0.0 | 97.69 Neigh | 0.17612 | 0.17612 | 0.17612 | 0.0 | 0.27 Comm | 0.41921 | 0.41921 | 0.41921 | 0.0 | 0.64 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0022089 | 0.0022089 | 0.0022089 | 0.0 | 0.00 Other | | 0.9237 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137575 ave 137575 max 137575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137575 Ave neighs/atom = 1185.99 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 : 19277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19277 -13.833712 -13.833712 -3.4149664 10.865465 -12.067697 -9.0426675 -13.833712 0 19300 -13.833767 -13.833767 -1.1385793 -1.0891326 -0.099935342 -2.22667 -13.833767 0 19400 -13.833773 -13.833773 0.15497873 0.24730227 0.15336261 0.064271312 -13.833773 0 19500 -13.833774 -13.833774 -0.016169308 0.0015436004 -0.023539832 -0.026511692 -13.833774 0 19600 -13.833774 -13.833774 -0.012404758 -0.015071461 -0.004679533 -0.01746328 -13.833774 0 19700 -13.833774 -13.833774 0.00609262 0.0062840146 0.0068821424 0.005111703 -13.833774 0 19748 -13.833774 -13.833774 0.00059353923 -0.0011318866 0.0008344886 0.0020780157 -13.833774 0 Loop time of 28.5359 on 1 procs for 471 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8337118353 -13.833773856 -13.833773856 Force two-norm initial, final = 0.0603715 1.104e-05 Force max component initial, final = 0.0389794 6.71235e-06 Final line search alpha, max atom move = 1 6.71235e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.868 | 27.868 | 27.868 | 0.0 | 97.66 Neigh | 0.08335 | 0.08335 | 0.08335 | 0.0 | 0.29 Comm | 0.18367 | 0.18367 | 0.18367 | 0.0 | 0.64 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.00 Other | | 0.3996 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137487 ave 137487 max 137487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137487 Ave neighs/atom = 1185.23 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 : 19748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19748 -13.833113 -13.833113 0.96675044 12.206832 -11.927239 2.6206579 -13.833113 0 19800 -13.833127 -13.833127 0.02620473 0.024571736 0.027018023 0.027024431 -13.833127 0 19900 -13.833128 -13.833128 0.0035899502 0.0029284434 0.0057865741 0.0020548332 -13.833128 0 20000 -13.833128 -13.833128 0.00098513791 0.0020734987 0.00066157217 0.0002203429 -13.833128 0 20089 -13.833128 -13.833128 0.001236208 0.0018750007 -0.00038868862 0.0022223119 -13.833128 0 Loop time of 20.9459 on 1 procs for 341 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8331125981 -13.8331275859 -13.8331275859 Force two-norm initial, final = 0.0557981 9.54379e-06 Force max component initial, final = 0.0394248 7.17739e-06 Final line search alpha, max atom move = 1 7.17739e-06 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.507 | 20.507 | 20.507 | 0.0 | 97.90 Neigh | 0.032374 | 0.032374 | 0.032374 | 0.0 | 0.15 Comm | 0.13133 | 0.13133 | 0.13133 | 0.0 | 0.63 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.00 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.00 Other | | 0.2744 | | | 1.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137589 ave 137589 max 137589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137589 Ave neighs/atom = 1186.11 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 : 20089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20089 -13.828551 -13.828551 6.9254708 12.684352 -10.571005 18.663065 -13.828551 0 20100 -13.828721 -13.828721 -0.64183141 -0.17624979 -0.84681237 -0.90243208 -13.828721 0 20200 -13.828755 -13.828755 1.0689149 1.6282189 0.84197976 0.73654613 -13.828755 0 20300 -13.82876 -13.82876 -0.28764127 -0.26897177 -0.077437402 -0.51651464 -13.82876 0 20400 -13.828761 -13.828761 -0.19705523 -0.13557362 -0.16501967 -0.29057241 -13.828761 0 20500 -13.828762 -13.828762 0.0076201724 0.011886698 0.00041736962 0.01055645 -13.828762 0 20600 -13.828762 -13.828762 0.0034246045 0.0071105151 0.0012813341 0.0018819645 -13.828762 0 20700 -13.828762 -13.828762 -0.0029141076 -0.0026991442 -0.0045781821 -0.0014649966 -13.828762 0 20800 -13.828762 -13.828762 -0.00027145703 -0.00030217506 -0.00078295456 0.00027075853 -13.828762 0 20900 -13.828762 -13.828762 5.4730076e-05 3.8645828e-05 0.00012016307 5.3813291e-06 -13.828762 0 21000 -13.828762 -13.828762 -4.9781024e-07 1.4402147e-06 -7.9860184e-08 -2.8537852e-06 -13.828762 0 21100 -13.828762 -13.828762 -4.7824333e-07 -5.4737796e-07 4.6091027e-07 -1.3482623e-06 -13.828762 0 21109 -13.828762 -13.828762 3.403398e-07 2.3332416e-07 4.7040968e-07 3.1728556e-07 -13.828762 0 Loop time of 61.5921 on 1 procs for 1020 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8285506979 -13.8287615743 -13.8287615743 Force two-norm initial, final = 0.0815398 2.01792e-09 Force max component initial, final = 0.0602783 1.52003e-09 Final line search alpha, max atom move = 1 1.52003e-09 Iterations, force evaluations = 1020 2037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.581 | 60.581 | 60.581 | 0.0 | 98.36 Neigh | 0.11054 | 0.11054 | 0.11054 | 0.0 | 0.18 Comm | 0.28088 | 0.28088 | 0.28088 | 0.0 | 0.46 Output | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.00 Modify | 0.0020828 | 0.0020828 | 0.0020828 | 0.0 | 0.00 Other | | 0.6177 | | | 1.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137637 ave 137637 max 137637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137637 Ave neighs/atom = 1186.53 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 : 21109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21109 -13.820149 -13.820149 13.05551 11.769758 -8.3903019 35.787073 -13.820149 0 21200 -13.820841 -13.820841 -1.1122594 -1.7559299 -1.3810209 -0.19982739 -13.820841 0 21300 -13.820849 -13.820849 0.089201599 -0.016438737 0.15090822 0.13313531 -13.820849 0 21400 -13.820849 -13.820849 0.043185681 0.095805642 -0.01658383 0.050335231 -13.820849 0 21500 -13.820849 -13.820849 0.032486332 0.039506861 0.036756805 0.021195332 -13.820849 0 21600 -13.820849 -13.820849 0.012847805 0.010782713 0.0097716272 0.017989076 -13.820849 0 21700 -13.820849 -13.820849 0.005571374 -0.00077219126 0.00025905415 0.017227259 -13.820849 0 21800 -13.820849 -13.820849 -0.00024519705 -0.0066947214 -0.0058568196 0.01181595 -13.820849 0 21900 -13.820849 -13.820849 0.0024123825 0.0010688978 0.0037141772 0.0024540725 -13.820849 0 22000 -13.820849 -13.820849 -0.0014829726 -0.0028411934 -0.00036076731 -0.0012469571 -13.820849 0 22100 -13.820849 -13.820849 -1.4042875e-05 0.00037449857 -0.00036408666 -5.2540536e-05 -13.820849 0 22200 -13.820849 -13.820849 -5.8511939e-05 -4.6379183e-05 -2.8243339e-05 -0.0001009133 -13.820849 0 22300 -13.820849 -13.820849 -1.307655e-05 -1.9562756e-05 -2.1889504e-05 2.2226089e-06 -13.820849 0 22400 -13.820849 -13.820849 1.1298352e-05 2.528204e-06 -8.0886927e-06 3.9455545e-05 -13.820849 0 22500 -13.820849 -13.820849 1.5688438e-05 1.8596662e-05 2.1349835e-05 7.1188176e-06 -13.820849 0 22517 -13.820849 -13.820849 -6.0298226e-10 9.2897332e-08 -6.507083e-08 -2.9635449e-08 -13.820849 0 Loop time of 85.7222 on 1 procs for 1408 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8201493035 -13.8208493879 -13.8208493879 Force two-norm initial, final = 0.127136 7.80353e-09 Force max component initial, final = 0.115608 1.56403e-09 Final line search alpha, max atom move = 0.5 7.82017e-10 Iterations, force evaluations = 1408 2812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.942 | 83.942 | 83.942 | 0.0 | 97.92 Neigh | 0.11955 | 0.11955 | 0.11955 | 0.0 | 0.14 Comm | 0.45827 | 0.45827 | 0.45827 | 0.0 | 0.53 Output | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.00 Modify | 0.0029309 | 0.0029309 | 0.0029309 | 0.0 | 0.00 Other | | 1.199 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137542 ave 137542 max 137542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137542 Ave neighs/atom = 1185.71 Neighbor list builds = 31 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22517 -13.809165 -13.809165 17.757846 9.5603412 -6.0065597 49.719757 -13.809165 0 22600 -13.810414 -13.810414 -1.4231335 -2.3777171 -0.47399442 -1.4176888 -13.810414 0 22700 -13.810428 -13.810428 0.02288716 0.012459073 -0.11935237 0.17555478 -13.810428 0 22800 -13.810429 -13.810429 0.042299426 0.038985607 0.071978047 0.015934623 -13.810429 0 22900 -13.810429 -13.810429 -0.00068912223 9.8744357e-05 -0.0048693068 0.0027031958 -13.810429 0 23000 -13.810429 -13.810429 -0.0011283282 0.0047687345 -0.011886589 0.0037328703 -13.810429 0 23100 -13.810429 -13.810429 0.0072513922 0.0089129609 0.001807791 0.011033425 -13.810429 0 23200 -13.810429 -13.810429 -0.0016843474 -0.0041183225 -0.0011202565 0.00018553666 -13.810429 0 23223 -13.810429 -13.810429 9.9544356e-07 -3.3470972e-06 -1.4772347e-05 2.1105775e-05 -13.810429 0 Loop time of 42.8033 on 1 procs for 706 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8091648167 -13.81042879 -13.81042879 Force two-norm initial, final = 0.168272 9.67527e-07 Force max component initial, final = 0.160676 1.66757e-07 Final line search alpha, max atom move = 0.5 8.33784e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.713 | 41.713 | 41.713 | 0.0 | 97.45 Neigh | 0.26122 | 0.26122 | 0.26122 | 0.0 | 0.61 Comm | 0.31149 | 0.31149 | 0.31149 | 0.0 | 0.73 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.0014663 | 0.0014663 | 0.0014663 | 0.0 | 0.00 Other | | 0.516 | | | 1.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137366 ave 137366 max 137366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137366 Ave neighs/atom = 1184.19 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23223 -13.79719 -13.79719 20.229354 6.6631489 -3.921387 57.946301 -13.79719 0 23300 -13.798792 -13.798792 -0.2892444 -0.43661948 0.155387 -0.58650071 -13.798792 0 23400 -13.798821 -13.798821 0.20359703 0.86662441 -0.15183868 -0.10399465 -13.798821 0 23500 -13.798825 -13.798825 -0.042756436 -0.066819053 0.14093844 -0.20238869 -13.798825 0 23600 -13.798825 -13.798825 -0.0037916293 -0.02651073 -0.034441269 0.04957711 -13.798825 0 23700 -13.798825 -13.798825 -0.0040935837 -0.025097069 -0.010956637 0.023772954 -13.798825 0 23800 -13.798825 -13.798825 0.028259963 0.0064961194 0.037795608 0.040488163 -13.798825 0 23900 -13.798825 -13.798825 -0.003883579 -0.012506161 0.0054210128 -0.0045655888 -13.798825 0 24000 -13.798825 -13.798825 0.052137851 0.059379023 0.05217435 0.04486018 -13.798825 0 24100 -13.798825 -13.798825 0.013002477 0.019245782 0.013038015 0.0067236331 -13.798825 0 24200 -13.798825 -13.798825 0.0043771238 0.0073677516 0.0049497723 0.00081384765 -13.798825 0 24300 -13.798825 -13.798825 0.00029775148 -0.00098651909 0.00018471411 0.0016950594 -13.798825 0 24400 -13.798825 -13.798825 4.3714474e-05 -8.0359711e-05 -0.00077639714 0.00098790027 -13.798825 0 24500 -13.798825 -13.798825 -1.2454418e-05 -2.988957e-06 -2.9278211e-05 -5.096087e-06 -13.798825 0 24600 -13.798825 -13.798825 -2.194644e-05 -1.6689085e-05 -2.8158148e-05 -2.0992086e-05 -13.798825 0 24696 -13.798825 -13.798825 2.1975671e-07 4.6615335e-08 4.6429856e-07 1.4835624e-07 -13.798825 0 Loop time of 89.1612 on 1 procs for 1473 steps with 116 atoms 33.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7971900113 -13.7988254329 -13.7988254329 Force two-norm initial, final = 0.193055 1.92778e-09 Force max component initial, final = 0.187356 1.50212e-09 Final line search alpha, max atom move = 1 1.50212e-09 Iterations, force evaluations = 1473 2940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.991 | 86.991 | 86.991 | 0.0 | 97.57 Neigh | 0.52797 | 0.52797 | 0.52797 | 0.0 | 0.59 Comm | 0.36962 | 0.36962 | 0.36962 | 0.0 | 0.41 Output | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.00 Modify | 0.0030293 | 0.0030293 | 0.0030293 | 0.0 | 0.00 Other | | 1.27 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137254 ave 137254 max 137254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137254 Ave neighs/atom = 1183.22 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 : 24696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24696 -13.785428 -13.785428 20.726049 3.872357 -2.348433 60.654222 -13.785428 0 24700 -13.785681 -13.785681 -28.039768 -48.52352 -51.307506 15.711722 -13.785681 0 24800 -13.787144 -13.787144 -0.44425291 -0.52040836 -1.7307438 0.91839342 -13.787144 0 24900 -13.787155 -13.787155 0.086664031 0.090685798 0.06526237 0.10404392 -13.787155 0 25000 -13.787155 -13.787155 0.051911104 0.064950461 0.05740208 0.03338077 -13.787155 0 25100 -13.787155 -13.787155 0.0012282661 0.00098254419 0.00037695774 0.0023252964 -13.787155 0 25200 -13.787155 -13.787155 0.00067138305 0.00035753393 -0.00074993209 0.0024065473 -13.787155 0 25300 -13.787155 -13.787155 -9.1218389e-07 -9.3353697e-06 -1.1109435e-06 7.7097615e-06 -13.787155 0 25338 -13.787155 -13.787155 -2.5258387e-05 9.7394718e-06 -1.4080912e-05 -7.1433722e-05 -13.787155 0 Loop time of 38.6726 on 1 procs for 642 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7854280598 -13.7871554785 -13.7871554785 Force two-norm initial, final = 0.200876 2.39421e-07 Force max component initial, final = 0.196228 2.31083e-07 Final line search alpha, max atom move = 1 2.31083e-07 Iterations, force evaluations = 642 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.72 | 37.72 | 37.72 | 0.0 | 97.54 Neigh | 0.2135 | 0.2135 | 0.2135 | 0.0 | 0.55 Comm | 0.21789 | 0.21789 | 0.21789 | 0.0 | 0.56 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.0012865 | 0.0012865 | 0.0012865 | 0.0 | 0.00 Other | | 0.5193 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137094 ave 137094 max 137094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137094 Ave neighs/atom = 1181.84 Neighbor list builds = 39 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25338 -13.774541 -13.774541 19.709303 1.4339869 -1.2813192 58.975242 -13.774541 0 25400 -13.776087 -13.776087 -3.2464067 -6.7804683 -3.8402013 0.88144958 -13.776087 0 25500 -13.776144 -13.776144 0.10245961 0.18758341 -0.026843908 0.14663934 -13.776144 0 25600 -13.776144 -13.776144 0.074082435 0.040429641 0.036217868 0.1455998 -13.776144 0 25700 -13.776145 -13.776145 -0.26480813 -0.089980007 -0.35284884 -0.35159553 -13.776145 0 25800 -13.776145 -13.776145 -0.03164186 0.034362986 -0.02539103 -0.10389754 -13.776145 0 25900 -13.776145 -13.776145 -0.02348787 -0.02325613 -0.04216915 -0.0050383286 -13.776145 0 26000 -13.776145 -13.776145 0.010158396 -0.019390553 0.0035065633 0.046359179 -13.776145 0 26100 -13.776145 -13.776145 -0.020211295 -0.0077303525 -0.038150149 -0.014753382 -13.776145 0 26200 -13.776145 -13.776145 -0.0074847496 -0.0073800564 -0.0069263902 -0.0081478023 -13.776145 0 26300 -13.776145 -13.776145 -0.00022937424 -0.00045556378 0.00076818304 -0.001000742 -13.776145 0 26400 -13.776145 -13.776145 0.0029346187 0.0032101461 0.0025505732 0.0030431369 -13.776145 0 26406 -13.776145 -13.776145 -7.5395863e-05 -0.00019926923 -0.00023081607 0.00020389771 -13.776145 0 Loop time of 64.6664 on 1 procs for 1068 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7745414433 -13.7761451628 -13.7761451628 Force two-norm initial, final = 0.194887 1.84114e-06 Force max component initial, final = 0.190918 7.47643e-07 Final line search alpha, max atom move = 0.5 3.73821e-07 Iterations, force evaluations = 1068 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.951 | 62.951 | 62.951 | 0.0 | 97.35 Neigh | 0.29138 | 0.29138 | 0.29138 | 0.0 | 0.45 Comm | 0.50299 | 0.50299 | 0.50299 | 0.0 | 0.78 Output | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.00 Modify | 0.0021467 | 0.0021467 | 0.0021467 | 0.0 | 0.00 Other | | 0.9183 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137014 ave 137014 max 137014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137014 Ave neighs/atom = 1181.16 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 : 26406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26406 -13.764818 -13.764818 17.94694 -0.2216034 -0.66294776 54.725372 -13.764818 0 26500 -13.766169 -13.766169 0.2040067 -0.004834146 0.4212448 0.19560944 -13.766169 0 26600 -13.766184 -13.766184 0.019378493 0.0074425593 0.011275548 0.039417373 -13.766184 0 26700 -13.766185 -13.766185 -0.00062337318 0.010010859 -0.0038575935 -0.0080233855 -13.766185 0 26800 -13.766185 -13.766185 -0.014314156 -0.031231543 -0.0018027279 -0.0099081978 -13.766185 0 26900 -13.766185 -13.766185 -3.3898835e-05 -4.850875e-05 -2.9735068e-05 -2.3452686e-05 -13.766185 0 27000 -13.766185 -13.766185 -1.5196349e-05 -1.0301422e-06 -3.3453831e-05 -1.1105073e-05 -13.766185 0 27100 -13.766185 -13.766185 -7.7343876e-08 -1.8275732e-07 2.3595114e-08 -7.2869421e-08 -13.766185 0 27200 -13.766185 -13.766185 -7.5472411e-09 2.8245538e-09 -7.7696348e-09 -1.7696642e-08 -13.766185 0 27220 -13.766185 -13.766185 -4.5288385e-09 -3.3966408e-09 -7.4827509e-09 -2.7071237e-09 -13.766185 0 Loop time of 49.0013 on 1 procs for 814 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7648180451 -13.7661846029 -13.7661846029 Force two-norm initial, final = 0.180756 3.05884e-11 Force max component initial, final = 0.177273 2.42521e-11 Final line search alpha, max atom move = 1 2.42521e-11 Iterations, force evaluations = 814 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.822 | 47.822 | 47.822 | 0.0 | 97.59 Neigh | 0.20739 | 0.20739 | 0.20739 | 0.0 | 0.42 Comm | 0.19948 | 0.19948 | 0.19948 | 0.0 | 0.41 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0016549 | 0.0016549 | 0.0016549 | 0.0 | 0.00 Other | | 0.7705 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137005 ave 137005 max 137005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137005 Ave neighs/atom = 1181.08 Neighbor list builds = 39 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27220 -13.756342 -13.756342 15.796383 -1.3119618 -0.28664457 48.987754 -13.756342 0 27300 -13.757415 -13.757415 -0.028508883 -0.13416278 0.0064977016 0.042138434 -13.757415 0 27400 -13.757433 -13.757433 0.08645489 0.1074086 0.38950206 -0.23754599 -13.757433 0 27500 -13.757435 -13.757435 0.2631134 0.2331828 0.1400584 0.41609901 -13.757435 0 27600 -13.757436 -13.757436 0.32866152 0.13872366 0.47845855 0.36880233 -13.757436 0 27700 -13.757437 -13.757437 0.0016533542 0.0027123653 0.0081851332 -0.0059374358 -13.757437 0 27800 -13.757437 -13.757437 -0.00034469059 -0.00082537791 0.016165089 -0.016373783 -13.757437 0 27900 -13.757437 -13.757437 -0.0012495614 0.0010825512 -0.0026512188 -0.0021800167 -13.757437 0 28000 -13.757437 -13.757437 9.6740701e-05 -9.9840033e-05 0.00098465236 -0.00059459022 -13.757437 0 28100 -13.757437 -13.757437 6.2135697e-06 -3.252594e-05 1.01632e-05 4.1003449e-05 -13.757437 0 28200 -13.757437 -13.757437 -7.4444065e-06 -8.7341306e-06 9.1449724e-06 -2.2744061e-05 -13.757437 0 28277 -13.757437 -13.757437 -1.4289938e-08 -3.9770412e-08 -2.9926181e-08 2.6826779e-08 -13.757437 0 Loop time of 64.0416 on 1 procs for 1057 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7563419403 -13.7574365072 -13.7574365072 Force two-norm initial, final = 0.161856 9.0188e-09 Force max component initial, final = 0.158783 2.02637e-09 Final line search alpha, max atom move = 0.5 1.01318e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.421 | 62.421 | 62.421 | 0.0 | 97.47 Neigh | 0.30454 | 0.30454 | 0.30454 | 0.0 | 0.48 Comm | 0.38721 | 0.38721 | 0.38721 | 0.0 | 0.60 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.0021536 | 0.0021536 | 0.0021536 | 0.0 | 0.00 Other | | 0.9261 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136813 ave 136813 max 136813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136813 Ave neighs/atom = 1179.42 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 : 28277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28277 -13.749099 -13.749099 13.591698 -1.8652926 -0.070514733 42.710903 -13.749099 0 28300 -13.749852 -13.749852 -0.31718507 -0.49029931 -0.72146099 0.26020508 -13.749852 0 28400 -13.749929 -13.749929 -0.062577136 -0.086770472 0.14482095 -0.24578189 -13.749929 0 28500 -13.749933 -13.749933 0.011381546 0.0018201395 -0.0027065604 0.03503106 -13.749933 0 28600 -13.749933 -13.749933 0.053876846 0.095810011 0.0076409746 0.058179552 -13.749933 0 28700 -13.749933 -13.749933 0.0017832088 0.00063928213 -0.0026695968 0.0073799412 -13.749933 0 28800 -13.749933 -13.749933 -0.0071281088 -0.0099435476 -0.011846295 0.00040551654 -13.749933 0 28900 -13.749933 -13.749933 -0.00048348139 -0.00053035949 -0.00037492052 -0.00054516415 -13.749933 0 28983 -13.749933 -13.749933 -5.1977583e-09 -7.3284468e-07 6.0231632e-07 1.1493509e-07 -13.749933 0 Loop time of 42.2493 on 1 procs for 706 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7490990402 -13.7499330875 -13.7499330875 Force two-norm initial, final = 0.141195 2.92633e-08 Force max component initial, final = 0.138515 6.20291e-09 Final line search alpha, max atom move = 0.5 3.10145e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.326 | 41.326 | 41.326 | 0.0 | 97.82 Neigh | 0.27107 | 0.27107 | 0.27107 | 0.0 | 0.64 Comm | 0.21603 | 0.21603 | 0.21603 | 0.0 | 0.51 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.0014384 | 0.0014384 | 0.0014384 | 0.0 | 0.00 Other | | 0.434 | | | 1.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136749 ave 136749 max 136749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136749 Ave neighs/atom = 1178.87 Neighbor list builds = 35 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 : 28983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28983 -13.743042 -13.743042 11.422416 -2.0528717 0.015040672 36.305078 -13.743042 0 29000 -13.743572 -13.743572 0.63671009 4.9976315 4.8998176 -7.9873189 -13.743572 0 29100 -13.743646 -13.743646 -0.032257764 0.01192464 -0.03603807 -0.072659862 -13.743646 0 29200 -13.743646 -13.743646 0.099570028 0.12762062 0.14388735 0.027202112 -13.743646 0 29300 -13.743646 -13.743646 0.011788984 0.0075308481 0.0088338848 0.019002219 -13.743646 0 29400 -13.743646 -13.743646 0.0071003942 -0.0010877891 0.015533251 0.0068557209 -13.743646 0 29500 -13.743646 -13.743646 0.0015081982 0.00011919657 0.0029354417 0.0014699563 -13.743646 0 29600 -13.743646 -13.743646 0.00042822934 0.00043411011 0.00044927041 0.0004013075 -13.743646 0 29700 -13.743646 -13.743646 -0.0011543031 -0.0014806504 9.9394326e-05 -0.0020816531 -13.743646 0 29800 -13.743646 -13.743646 5.7955653e-05 5.1339781e-05 4.5759408e-05 7.6767769e-05 -13.743646 0 29900 -13.743646 -13.743646 -1.1988652e-06 -1.0616071e-06 -1.1168163e-06 -1.4181722e-06 -13.743646 0 30000 -13.743646 -13.743646 1.3485577e-07 4.3518666e-07 7.1546045e-08 -1.021654e-07 -13.743646 0 30014 -13.743646 -13.743646 -1.6740922e-07 -2.0179503e-07 -1.6372497e-07 -1.3670765e-07 -13.743646 0 Loop time of 62.726 on 1 procs for 1031 steps with 116 atoms 33.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7430416254 -13.7436463185 -13.7436463185 Force two-norm initial, final = 0.120088 9.54864e-10 Force max component initial, final = 0.117799 6.5508e-10 Final line search alpha, max atom move = 1 6.5508e-10 Iterations, force evaluations = 1031 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.357 | 61.357 | 61.357 | 0.0 | 97.82 Neigh | 0.1657 | 0.1657 | 0.1657 | 0.0 | 0.26 Comm | 0.29876 | 0.29876 | 0.29876 | 0.0 | 0.48 Output | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.00 Modify | 0.0020778 | 0.0020778 | 0.0020778 | 0.0 | 0.00 Other | | 0.9016 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136829 ave 136829 max 136829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136829 Ave neighs/atom = 1179.56 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30014 -13.738103 -13.738103 9.2566238 -2.0521851 0.080913515 29.741143 -13.738103 0 30100 -13.738512 -13.738512 0.087682594 -0.19277173 0.99959399 -0.54377448 -13.738512 0 30200 -13.738515 -13.738515 0.025391454 0.011163867 0.038170833 0.026839662 -13.738515 0 30300 -13.738515 -13.738515 0.055564264 0.13161911 0.006867343 0.02820634 -13.738515 0 30400 -13.738516 -13.738516 -0.014141178 -0.084148391 0.0097760184 0.031948839 -13.738516 0 30500 -13.738516 -13.738516 0.0096005829 0.00017875136 -0.0029326887 0.031555686 -13.738516 0 30600 -13.738516 -13.738516 0.020606419 0.027859565 0.016004907 0.017954787 -13.738516 0 30700 -13.738516 -13.738516 0.0011852238 -7.001241e-05 0.0040952512 -0.0004695675 -13.738516 0 30731 -13.738516 -13.738516 -2.0201854e-05 -1.3605073e-05 -1.5330815e-05 -3.1669673e-05 -13.738516 0 Loop time of 43.2256 on 1 procs for 717 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7381029878 -13.738515611 -13.738515611 Force two-norm initial, final = 0.0984683 7.0451e-07 Force max component initial, final = 0.0965431 1.15097e-07 Final line search alpha, max atom move = 0.5 5.75486e-08 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.222 | 42.222 | 42.222 | 0.0 | 97.68 Neigh | 0.13351 | 0.13351 | 0.13351 | 0.0 | 0.31 Comm | 0.33989 | 0.33989 | 0.33989 | 0.0 | 0.79 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0014794 | 0.0014794 | 0.0014794 | 0.0 | 0.00 Other | | 0.5287 | | | 1.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136845 ave 136845 max 136845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136845 Ave neighs/atom = 1179.7 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 : 30731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30731 -13.734214 -13.734214 7.2151237 -1.8588348 0.044126979 23.460079 -13.734214 0 30800 -13.734471 -13.734471 0.58029217 0.8512563 -0.0447921 0.9344123 -13.734471 0 30900 -13.734474 -13.734474 -0.12453244 -0.18869981 -0.04955569 -0.13534183 -13.734474 0 31000 -13.734474 -13.734474 0.011348191 0.0054653946 0.010136387 0.01844279 -13.734474 0 31100 -13.734474 -13.734474 0.00045582258 8.4203942e-05 0.00087463194 0.00040863185 -13.734474 0 31130 -13.734474 -13.734474 -1.5457024e-05 -5.0857789e-05 -1.4388985e-05 1.8875701e-05 -13.734474 0 Loop time of 24.2733 on 1 procs for 399 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7342136007 -13.7344744253 -13.7344744253 Force two-norm initial, final = 0.0777384 6.49823e-07 Force max component initial, final = 0.0761818 1.65203e-07 Final line search alpha, max atom move = 0.5 8.26014e-08 Iterations, force evaluations = 399 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.67 | 23.67 | 23.67 | 0.0 | 97.52 Neigh | 0.13087 | 0.13087 | 0.13087 | 0.0 | 0.54 Comm | 0.12067 | 0.12067 | 0.12067 | 0.0 | 0.50 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.00 Other | | 0.3504 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136813 ave 136813 max 136813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136813 Ave neighs/atom = 1179.42 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 : 31130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31130 -13.731318 -13.731318 5.321534 -1.4803582 0.024670735 17.42029 -13.731318 0 31200 -13.731463 -13.731463 -0.94997412 -1.189136 0.18722626 -1.8480126 -13.731463 0 31300 -13.731464 -13.731464 0.023661575 -0.011488028 0.064971335 0.017501417 -13.731464 0 31400 -13.731464 -13.731464 0.017066267 0.025084517 0.0037855796 0.022328704 -13.731464 0 31500 -13.731464 -13.731464 -0.015694461 0.027501222 0.0086172532 -0.083201858 -13.731464 0 31600 -13.731464 -13.731464 -0.0005527717 0.00049012793 -0.00057803507 -0.001570408 -13.731464 0 31700 -13.731464 -13.731464 0.00016551084 0.0002784514 0.00014358632 7.4494815e-05 -13.731464 0 31800 -13.731464 -13.731464 -3.0201608e-05 -1.3948445e-06 -3.6184243e-05 -5.3025735e-05 -13.731464 0 31846 -13.731464 -13.731464 6.0538476e-09 7.6803547e-08 1.1149155e-08 -6.979116e-08 -13.731464 0 Loop time of 42.782 on 1 procs for 716 steps with 116 atoms 33.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7313178992 -13.7314644967 -13.7314644967 Force two-norm initial, final = 0.0577594 6.38646e-09 Force max component initial, final = 0.0565854 1.3895e-09 Final line search alpha, max atom move = 0.5 6.94752e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.771 | 41.771 | 41.771 | 0.0 | 97.64 Neigh | 0.1191 | 0.1191 | 0.1191 | 0.0 | 0.28 Comm | 0.13469 | 0.13469 | 0.13469 | 0.0 | 0.31 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.00 Modify | 0.0014522 | 0.0014522 | 0.0014522 | 0.0 | 0.00 Other | | 0.7557 | | | 1.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136685 ave 136685 max 136685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136685 Ave neighs/atom = 1178.32 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 : 31846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31846 -13.729372 -13.729372 3.5876089 -1.0040765 0.067989672 11.698914 -13.729372 0 31900 -13.729438 -13.729438 0.024172344 0.042901712 -0.0074386328 0.037053954 -13.729438 0 32000 -13.729439 -13.729439 -0.0088880802 -0.0025163996 -0.01929017 -0.004857671 -13.729439 0 32100 -13.729439 -13.729439 -0.024969277 -0.091045315 0.015934212 0.00020327124 -13.729439 0 32200 -13.729439 -13.729439 0.00016984573 -0.0008134768 -0.00052535054 0.0018483645 -13.729439 0 32300 -13.729439 -13.729439 -0.0012560737 -0.00010881855 -0.002022307 -0.0016370957 -13.729439 0 32400 -13.729439 -13.729439 0.0029739042 0.0046399305 -0.00051437775 0.0047961599 -13.729439 0 32500 -13.729439 -13.729439 -0.00011395012 -0.00018626312 -8.6273881e-05 -6.9313347e-05 -13.729439 0 32552 -13.729439 -13.729439 -1.0954895e-08 2.3563478e-08 -9.0938078e-08 3.4509915e-08 -13.729439 0 Loop time of 42.3917 on 1 procs for 706 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7293716776 -13.7294386799 -13.7294386799 Force two-norm initial, final = 0.0387931 1.84005e-08 Force max component initial, final = 0.0380094 3.81654e-09 Final line search alpha, max atom move = 0.5 1.90827e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.398 | 41.398 | 41.398 | 0.0 | 97.66 Neigh | 0.05664 | 0.05664 | 0.05664 | 0.0 | 0.13 Comm | 0.21003 | 0.21003 | 0.21003 | 0.0 | 0.50 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.012785 | 0.012785 | 0.012785 | 0.0 | 0.03 Other | | 0.714 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136749 ave 136749 max 136749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136749 Ave neighs/atom = 1178.87 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32552 -13.728344 -13.728344 1.9227424 -0.47664708 0.046685288 6.1981889 -13.728344 0 32600 -13.728363 -13.728363 -0.056403059 -0.18131023 0.058121721 -0.046020673 -13.728363 0 32700 -13.728363 -13.728363 0.098235204 0.13879496 0.091337416 0.064573234 -13.728363 0 32800 -13.728363 -13.728363 -0.002038889 -0.039851365 0.020858792 0.012875905 -13.728363 0 32900 -13.728363 -13.728363 -0.0098110217 -0.01046958 -0.01313965 -0.0058238353 -13.728363 0 33000 -13.728363 -13.728363 -0.00091465779 -0.00037014127 -0.0018663907 -0.00050744139 -13.728363 0 33100 -13.728363 -13.728363 -4.8310146e-05 -1.1450232e-05 -6.4809318e-05 -6.8670889e-05 -13.728363 0 33200 -13.728363 -13.728363 -2.4968048e-05 -2.2917936e-05 -6.7726084e-06 -4.5213599e-05 -13.728363 0 33280 -13.728363 -13.728363 -4.2577935e-09 2.9934822e-09 -1.6322103e-08 5.5524041e-10 -13.728363 0 Loop time of 44.5202 on 1 procs for 728 steps with 116 atoms 33.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.728344372 -13.7283633493 -13.7283633493 Force two-norm initial, final = 0.0205361 1.08295e-09 Force max component initial, final = 0.0201408 2.15191e-10 Final line search alpha, max atom move = 0.5 1.07595e-10 Iterations, force evaluations = 728 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.712 | 43.712 | 43.712 | 0.0 | 98.18 Neigh | 0.032954 | 0.032954 | 0.032954 | 0.0 | 0.07 Comm | 0.28597 | 0.28597 | 0.28597 | 0.0 | 0.64 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.00 Modify | 0.0015259 | 0.0015259 | 0.0015259 | 0.0 | 0.00 Other | | 0.4877 | | | 1.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136701 ave 136701 max 136701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136701 Ave neighs/atom = 1178.46 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33280 -13.72822 -13.72822 0.23486154 -0.1015549 -0.0043970506 0.81053658 -13.72822 0 33300 -13.72822 -13.72822 0.073187725 0.10551687 0.08776743 0.026278873 -13.72822 0 33400 -13.72822 -13.72822 0.016566259 0.039902251 0.016302001 -0.0065054761 -13.72822 0 33500 -13.72822 -13.72822 9.2449666e-05 0.0045384034 -0.0079592259 0.0036981715 -13.72822 0 33600 -13.72822 -13.72822 -0.0014997974 -0.0023594486 -0.0007242207 -0.001415723 -13.72822 0 33700 -13.72822 -13.72822 -0.003715189 -0.0031823454 -0.0036009906 -0.004362231 -13.72822 0 33800 -13.72822 -13.72822 -0.0013845955 -0.0012917829 -0.00065517865 -0.0022068251 -13.72822 0 33900 -13.72822 -13.72822 -0.00018062668 -8.8045942e-05 -4.0371821e-05 -0.00041346228 -13.72822 0 34000 -13.72822 -13.72822 -1.6288712e-05 -1.1436711e-05 -2.5912047e-05 -1.1517379e-05 -13.72822 0 34023 -13.72822 -13.72822 3.0454252e-06 3.6761888e-06 4.0927414e-06 1.3673454e-06 -13.72822 0 Loop time of 45.984 on 1 procs for 743 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7282195756 -13.7282199087 -13.7282199087 Force two-norm initial, final = 0.00269868 5.9781e-08 Force max component initial, final = 0.00263402 1.33004e-08 Final line search alpha, max atom move = 0.5 6.65021e-09 Iterations, force evaluations = 743 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.111 | 45.111 | 45.111 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32942 | 0.32942 | 0.32942 | 0.0 | 0.72 Output | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.00 Modify | 0.0015578 | 0.0015578 | 0.0015578 | 0.0 | 0.00 Other | | 0.5416 | | | 1.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136687 ave 136687 max 136687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136687 Ave neighs/atom = 1178.34 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34023 -13.728996 -13.728996 -1.3448558 0.39280295 -0.028908255 -4.398462 -13.728996 0 34100 -13.729006 -13.729006 -0.012830788 -0.022214321 -0.0014403676 -0.014837675 -13.729006 0 34200 -13.729006 -13.729006 -0.006230264 -0.014705096 -0.0005353237 -0.0034503727 -13.729006 0 34300 -13.729006 -13.729006 -0.00013983515 0.003797382 0.0079746586 -0.012191546 -13.729006 0 34400 -13.729006 -13.729006 0.00061333223 0.0045215871 -0.0015832927 -0.0010982978 -13.729006 0 34500 -13.729006 -13.729006 0.00015687584 0.0014827072 0.00021945626 -0.0012315359 -13.729006 0 34600 -13.729006 -13.729006 1.0685121e-06 -4.4966996e-07 3.4040097e-06 2.5119656e-07 -13.729006 0 34700 -13.729006 -13.729006 3.5905914e-08 4.8602668e-08 1.0792924e-07 -4.8814169e-08 -13.729006 0 34795 -13.729006 -13.729006 -2.7076641e-09 3.7741392e-10 -1.2481524e-09 -7.2522537e-09 -13.729006 0 Loop time of 47.4894 on 1 procs for 772 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7289957679 -13.7290057143 -13.7290057143 Force two-norm initial, final = 0.0145893 2.42275e-11 Force max component initial, final = 0.014294 2.35681e-11 Final line search alpha, max atom move = 1 2.35681e-11 Iterations, force evaluations = 772 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.375 | 46.375 | 46.375 | 0.0 | 97.65 Neigh | 0.014156 | 0.014156 | 0.014156 | 0.0 | 0.03 Comm | 0.31999 | 0.31999 | 0.31999 | 0.0 | 0.67 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.030037 | 0.030037 | 0.030037 | 0.0 | 0.06 Other | | 0.7501 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136703 ave 136703 max 136703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136703 Ave neighs/atom = 1178.47 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34795 -13.730688 -13.730688 -2.8842752 0.87875409 -0.08482445 -9.4467554 -13.730688 0 34800 -13.730719 -13.730719 1.8279933 2.0191159 4.4168768 -0.95201272 -13.730719 0 34900 -13.730734 -13.730734 0.008086281 0.0630559 -0.08943212 0.050635063 -13.730734 0 35000 -13.730735 -13.730735 -0.010727631 0.050237004 -0.079855356 -0.0025645411 -13.730735 0 35100 -13.730735 -13.730735 0.047120988 0.087664922 0.0049470642 0.048750979 -13.730735 0 35200 -13.730735 -13.730735 0.0077755113 0.039292326 -0.0057103738 -0.010255419 -13.730735 0 35300 -13.730735 -13.730735 -0.0084186561 -0.0089664876 -0.007752636 -0.0085368448 -13.730735 0 35400 -13.730735 -13.730735 -0.0016359898 -0.0056600154 -0.0017880863 0.0025401323 -13.730735 0 35500 -13.730735 -13.730735 -9.9897336e-07 2.4135918e-05 2.386758e-06 -2.9519596e-05 -13.730735 0 35600 -13.730735 -13.730735 0.00085405137 0.00098237935 0.00098627422 0.00059350053 -13.730735 0 35700 -13.730735 -13.730735 -0.00011096953 -0.00029604918 -0.00028885031 0.0002519909 -13.730735 0 35800 -13.730735 -13.730735 -1.0084873e-06 1.730671e-06 1.6545417e-06 -6.4106746e-06 -13.730735 0 35862 -13.730735 -13.730735 3.5197832e-09 1.2323959e-06 -1.2913536e-06 6.9516995e-08 -13.730735 0 Loop time of 65.2665 on 1 procs for 1067 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7306879563 -13.7307351187 -13.7307351187 Force two-norm initial, final = 0.0313493 6.64929e-09 Force max component initial, final = 0.0306979 4.19586e-09 Final line search alpha, max atom move = 0.5 2.09793e-09 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.02 | 64.02 | 64.02 | 0.0 | 98.09 Neigh | 0.096397 | 0.096397 | 0.096397 | 0.0 | 0.15 Comm | 0.37655 | 0.37655 | 0.37655 | 0.0 | 0.58 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.0022228 | 0.0022228 | 0.0022228 | 0.0 | 0.00 Other | | 0.7705 | | | 1.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136623 ave 136623 max 136623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136623 Ave neighs/atom = 1177.78 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 : 35862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35862 -13.733323 -13.733323 -4.4612063 1.2173368 -0.08351863 -14.517437 -13.733323 0 35900 -13.73342 -13.73342 0.1908447 -0.45144673 0.96003585 0.063944976 -13.73342 0 36000 -13.733435 -13.733435 -0.03977418 -0.16134622 0.0031470351 0.038876643 -13.733435 0 36100 -13.733435 -13.733435 0.037764399 -0.0058233458 0.013011138 0.1061054 -13.733435 0 36200 -13.733436 -13.733436 0.021887609 0.00091356648 0.044478817 0.020270445 -13.733436 0 36300 -13.733436 -13.733436 0.06513726 -0.011078942 0.049218094 0.15727263 -13.733436 0 36400 -13.733436 -13.733436 -0.015671074 -0.0081970567 -0.030422303 -0.0083938617 -13.733436 0 36500 -13.733436 -13.733436 0.0025639203 0.0068502663 0.0089343465 -0.0080928519 -13.733436 0 36600 -13.733436 -13.733436 -0.0006218807 4.5225511e-05 -0.0021976634 0.00028679576 -13.733436 0 36700 -13.733436 -13.733436 0.0003446741 0.0004364057 -0.00019680721 0.00079442379 -13.733436 0 36800 -13.733436 -13.733436 4.5469001e-06 -8.219109e-05 1.3583292e-05 8.2248499e-05 -13.733436 0 36900 -13.733436 -13.733436 -4.0411741e-06 -5.4961184e-06 7.3589824e-07 -7.363302e-06 -13.733436 0 37000 -13.733436 -13.733436 -1.2527482e-07 -1.3771195e-07 1.629525e-08 -2.5440776e-07 -13.733436 0 37100 -13.733436 -13.733436 6.7069399e-09 9.1615556e-09 2.8790707e-09 8.0801933e-09 -13.733436 0 37108 -13.733436 -13.733436 -4.698532e-09 -2.4868331e-08 2.748782e-09 8.0239527e-09 -13.733436 0 Loop time of 76.1551 on 1 procs for 1246 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7333234343 -13.7334359917 -13.7334359917 Force two-norm initial, final = 0.0481276 8.59121e-11 Force max component initial, final = 0.0471693 8.07834e-11 Final line search alpha, max atom move = 1 8.07834e-11 Iterations, force evaluations = 1246 2489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.579 | 74.579 | 74.579 | 0.0 | 97.93 Neigh | 0.061512 | 0.061512 | 0.061512 | 0.0 | 0.08 Comm | 0.39553 | 0.39553 | 0.39553 | 0.0 | 0.52 Output | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.00 Modify | 0.0026071 | 0.0026071 | 0.0026071 | 0.0 | 0.00 Other | | 1.116 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136655 ave 136655 max 136655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136655 Ave neighs/atom = 1178.06 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 : 37108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37108 -13.736946 -13.736946 -5.9933339 1.5347915 -0.07512029 -19.439673 -13.736946 0 37200 -13.73715 -13.73715 0.10761796 -0.15032411 0.41032186 0.062856127 -13.73715 0 37300 -13.737152 -13.737152 -0.049862368 -0.16150239 -0.0054448073 0.017360093 -13.737152 0 37400 -13.737152 -13.737152 -0.0013324991 -0.008706172 0.0014769058 0.0032317688 -13.737152 0 37500 -13.737152 -13.737152 -0.002666591 -0.0022532359 -0.0029511272 -0.0027954099 -13.737152 0 37600 -13.737152 -13.737152 -9.9137732e-06 -9.6852062e-05 -3.4882465e-05 0.00010199321 -13.737152 0 37700 -13.737152 -13.737152 -5.5328427e-06 -1.0308138e-05 1.0675688e-06 -7.3579583e-06 -13.737152 0 37800 -13.737152 -13.737152 8.5826724e-09 -2.156902e-07 1.3704922e-07 1.04389e-07 -13.737152 0 37820 -13.737152 -13.737152 -1.6885103e-09 -1.9076837e-09 -1.2038514e-09 -1.9539957e-09 -13.737152 0 Loop time of 43.55 on 1 procs for 712 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7369456348 -13.7371522086 -13.7371522086 Force two-norm initial, final = 0.0644204 1.17874e-10 Force max component initial, final = 0.0631497 2.95571e-11 Final line search alpha, max atom move = 0.5 1.47786e-11 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.354 | 42.354 | 42.354 | 0.0 | 97.25 Neigh | 0.16713 | 0.16713 | 0.16713 | 0.0 | 0.38 Comm | 0.2205 | 0.2205 | 0.2205 | 0.0 | 0.51 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0014672 | 0.0014672 | 0.0014672 | 0.0 | 0.00 Other | | 0.8069 | | | 1.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136719 ave 136719 max 136719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136719 Ave neighs/atom = 1178.61 Neighbor list builds = 21 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37820 -13.741608 -13.741608 -7.6012133 1.6721011 -0.10453548 -24.371205 -13.741608 0 37900 -13.741935 -13.741935 0.13416774 0.025200281 1.0809823 -0.70367934 -13.741935 0 38000 -13.741938 -13.741938 0.14685175 0.35824415 0.12907452 -0.046763424 -13.741938 0 38100 -13.741939 -13.741939 0.091485619 0.13738575 0.10788999 0.029181118 -13.741939 0 38200 -13.741939 -13.741939 0.10716324 0.018036736 0.11993142 0.18352158 -13.741939 0 38300 -13.741939 -13.741939 0.029659531 0.022477982 0.041509008 0.024991602 -13.741939 0 38400 -13.741939 -13.741939 0.00023651637 0.00026288639 0.00071614418 -0.00026948145 -13.741939 0 38500 -13.741939 -13.741939 -8.7123884e-05 -3.1504488e-05 2.1979677e-05 -0.00025184684 -13.741939 0 38535 -13.741939 -13.741939 3.5008835e-05 3.5638258e-05 3.520192e-05 3.4186327e-05 -13.741939 0 Loop time of 43.7365 on 1 procs for 715 steps with 116 atoms 33.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7416080803 -13.7419388463 -13.7419388463 Force two-norm initial, final = 0.0806947 2.44494e-07 Force max component initial, final = 0.0791482 1.15696e-07 Final line search alpha, max atom move = 0.5 5.7848e-08 Iterations, force evaluations = 715 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.773 | 42.773 | 42.773 | 0.0 | 97.80 Neigh | 0.16073 | 0.16073 | 0.16073 | 0.0 | 0.37 Comm | 0.26389 | 0.26389 | 0.26389 | 0.0 | 0.60 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.017762 | 0.017762 | 0.017762 | 0.0 | 0.04 Other | | 0.5208 | | | 1.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136727 ave 136727 max 136727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136727 Ave neighs/atom = 1178.68 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 : 38535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38535 -13.747373 -13.747373 -9.1694855 1.7412989 -0.068346864 -29.181409 -13.747373 0 38600 -13.747839 -13.747839 -0.45289261 2.3271882 -2.6225022 -1.0633638 -13.747839 0 38700 -13.747858 -13.747858 -0.010228223 -0.027228844 0.034231244 -0.037687069 -13.747858 0 38800 -13.747859 -13.747859 0.0068731818 0.0095699966 0.0039833112 0.0070662376 -13.747859 0 38900 -13.747859 -13.747859 -0.0011803007 -0.0044961771 -0.0027152844 0.0036705594 -13.747859 0 39000 -13.747859 -13.747859 3.6052777e-05 0.00023148895 0.00025429156 -0.00037762218 -13.747859 0 39100 -13.747859 -13.747859 2.9445636e-07 -1.3149832e-06 -3.1219817e-06 5.320334e-06 -13.747859 0 39200 -13.747859 -13.747859 -1.9279448e-08 3.6631483e-08 7.7349338e-09 -1.0220476e-07 -13.747859 0 39300 -13.747859 -13.747859 8.5689278e-08 2.0794873e-07 8.4462921e-09 4.0672812e-08 -13.747859 0 39385 -13.747859 -13.747859 -8.0099611e-10 -1.2441471e-09 3.7035318e-11 -1.1958766e-09 -13.747859 0 Loop time of 52.4877 on 1 procs for 850 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7473731607 -13.7478586192 -13.7478586192 Force two-norm initial, final = 0.0965629 5.78371e-12 Force max component initial, final = 0.0947375 4.03729e-12 Final line search alpha, max atom move = 1 4.03729e-12 Iterations, force evaluations = 850 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.939 | 50.939 | 50.939 | 0.0 | 97.05 Neigh | 0.32727 | 0.32727 | 0.32727 | 0.0 | 0.62 Comm | 0.30189 | 0.30189 | 0.30189 | 0.0 | 0.58 Output | 0.019995 | 0.019995 | 0.019995 | 0.0 | 0.04 Modify | 0.0017331 | 0.0017331 | 0.0017331 | 0.0 | 0.00 Other | | 0.8979 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136779 ave 136779 max 136779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136779 Ave neighs/atom = 1179.13 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 : 39385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39385 -13.754307 -13.754307 -10.845324 1.4752505 -0.034013204 -33.977209 -13.754307 0 39400 -13.754874 -13.754874 -0.17474698 -5.1939426 2.5028192 2.1668824 -13.754874 0 39500 -13.754975 -13.754975 0.025181002 0.02748835 -0.10448376 0.15253842 -13.754975 0 39600 -13.754977 -13.754977 0.04742018 0.046754746 0.017935503 0.077570289 -13.754977 0 39700 -13.754977 -13.754977 0.032016173 0.028264912 0.030336711 0.037446896 -13.754977 0 39800 -13.754977 -13.754977 0.0080490355 0.0027908303 -0.0028389474 0.024195224 -13.754977 0 39900 -13.754977 -13.754977 0.00010419182 -0.00032458889 -0.0012980084 0.0019351727 -13.754977 0 40000 -13.754977 -13.754977 -1.9076925e-05 -4.646977e-05 -0.00010040587 8.9644866e-05 -13.754977 0 40091 -13.754977 -13.754977 -1.3147147e-09 -2.6517784e-08 -4.9518634e-09 2.7525503e-08 -13.754977 0 Loop time of 43.3774 on 1 procs for 706 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7543065608 -13.7549771335 -13.7549771335 Force two-norm initial, final = 0.112324 2.1468e-08 Force max component initial, final = 0.110262 5.56453e-09 Final line search alpha, max atom move = 0.5 2.78227e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.066 | 42.066 | 42.066 | 0.0 | 96.98 Neigh | 0.36072 | 0.36072 | 0.36072 | 0.0 | 0.83 Comm | 0.2334 | 0.2334 | 0.2334 | 0.0 | 0.54 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0014365 | 0.0014365 | 0.0014365 | 0.0 | 0.00 Other | | 0.7158 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136827 ave 136827 max 136827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136827 Ave neighs/atom = 1179.54 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 : 40091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40091 -13.762457 -13.762457 -12.366958 1.1448391 0.11264321 -38.358357 -13.762457 0 40100 -13.763045 -13.763045 1.3381493 6.1348546 7.232543 -9.3529498 -13.763045 0 40200 -13.763326 -13.763326 -2.2789668 -1.7151946 -1.7187635 -3.4029424 -13.763326 0 40300 -13.763336 -13.763336 -0.022120658 0.10229689 -0.094233329 -0.074425541 -13.763336 0 40400 -13.763336 -13.763336 0.012471837 0.032436167 0.029290898 -0.024311553 -13.763336 0 40500 -13.763336 -13.763336 0.0088104926 -0.00033060787 0.012801859 0.013960227 -13.763336 0 40600 -13.763336 -13.763336 0.0026976964 0.0061453741 -0.00051540605 0.0024631211 -13.763336 0 40700 -13.763336 -13.763336 -0.00020924427 0.00043739426 -0.00087937755 -0.00018574954 -13.763336 0 40800 -13.763336 -13.763336 -0.00012456018 -0.00015367825 -0.00010182321 -0.00011817907 -13.763336 0 40900 -13.763336 -13.763336 5.9013838e-05 0.00013950458 -7.1132772e-05 0.00010866971 -13.763336 0 41000 -13.763336 -13.763336 -1.8783517e-05 3.3968506e-05 -2.2805058e-05 -6.7513999e-05 -13.763336 0 41100 -13.763336 -13.763336 -2.9477276e-07 -1.9670679e-06 1.1383046e-06 -5.5555009e-08 -13.763336 0 41148 -13.763336 -13.763336 3.9661361e-09 1.9613855e-09 5.2608112e-10 9.4109418e-09 -13.763336 0 Loop time of 65.2776 on 1 procs for 1057 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7624566075 -13.7633358056 -13.7633358056 Force two-norm initial, final = 0.126748 6.559e-10 Force max component initial, final = 0.124419 1.60254e-10 Final line search alpha, max atom move = 0.5 8.01269e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.829 | 63.829 | 63.829 | 0.0 | 97.78 Neigh | 0.22886 | 0.22886 | 0.22886 | 0.0 | 0.35 Comm | 0.29542 | 0.29542 | 0.29542 | 0.0 | 0.45 Output | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.00 Modify | 0.0022314 | 0.0022314 | 0.0022314 | 0.0 | 0.00 Other | | 0.9221 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137025 ave 137025 max 137025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137025 Ave neighs/atom = 1181.25 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 : 41148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41148 -13.771827 -13.771827 -13.858212 0.42408897 0.35666246 -42.355387 -13.771827 0 41200 -13.772871 -13.772871 -0.80612113 0.5501042 -0.48779173 -2.4806759 -13.772871 0 41300 -13.772912 -13.772912 -0.95130724 -0.98706554 -1.3959392 -0.47091702 -13.772912 0 41400 -13.772922 -13.772922 -0.28265333 -0.35808711 -0.20047906 -0.28939382 -13.772922 0 41500 -13.772924 -13.772924 0.12706589 0.1937652 -0.022462708 0.20989518 -13.772924 0 41600 -13.772926 -13.772926 0.013244774 0.042001919 0.0081594698 -0.010427067 -13.772926 0 41700 -13.772926 -13.772926 -0.0084348533 0.0040828352 -0.0099782986 -0.019409097 -13.772926 0 41800 -13.772926 -13.772926 -0.006085542 -0.0045260939 -0.018936662 0.0052061294 -13.772926 0 41857 -13.772926 -13.772926 2.9853839e-06 3.6751096e-05 -3.7142182e-05 9.3472376e-06 -13.772926 0 Loop time of 44.0742 on 1 procs for 709 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7718272018 -13.7729259154 -13.7729259154 Force two-norm initial, final = 0.1399 8.12506e-07 Force max component initial, final = 0.13731 1.44038e-07 Final line search alpha, max atom move = 0.5 7.20192e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.645 | 42.645 | 42.645 | 0.0 | 96.76 Neigh | 0.48085 | 0.48085 | 0.48085 | 0.0 | 1.09 Comm | 0.25754 | 0.25754 | 0.25754 | 0.0 | 0.58 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.030999 | 0.030999 | 0.030999 | 0.0 | 0.07 Other | | 0.6594 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137134 ave 137134 max 137134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137134 Ave neighs/atom = 1182.19 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41857 -13.782332 -13.782332 -15.147057 -0.68895451 0.77345608 -45.525673 -13.782332 0 41900 -13.783556 -13.783556 -1.6427718 -3.2150975 -1.001523 -0.71169507 -13.783556 0 42000 -13.783632 -13.783632 0.031146213 0.055851801 0.023686825 0.013900014 -13.783632 0 42100 -13.783633 -13.783633 -0.033959524 0.067894779 -0.18533064 0.015557288 -13.783633 0 42200 -13.783633 -13.783633 -0.024175074 0.030289734 -0.050834602 -0.051980354 -13.783633 0 42300 -13.783633 -13.783633 0.012865558 0.023777158 -0.0044384717 0.019257987 -13.783633 0 42400 -13.783633 -13.783633 0.00061189473 0.0011094961 0.00047115552 0.00025503259 -13.783633 0 42500 -13.783633 -13.783633 2.4314333e-06 2.5403285e-07 6.5008687e-06 5.3939822e-07 -13.783633 0 42600 -13.783633 -13.783633 1.4000161e-07 1.7074844e-07 8.9111496e-09 2.4034523e-07 -13.783633 0 42700 -13.783633 -13.783633 1.1573491e-08 6.4819987e-09 -1.1096164e-08 3.9334638e-08 -13.783633 0 42800 -13.783633 -13.783633 3.1860499e-10 5.5300236e-10 2.6282568e-10 1.3998695e-10 -13.783633 0 42829 -13.783633 -13.783633 -2.7537392e-11 -1.6639417e-11 -1.3898672e-12 -6.4582893e-11 -13.783633 0 Loop time of 59.6957 on 1 procs for 972 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7823318686 -13.7836332326 -13.7836332326 Force two-norm initial, final = 0.150392 3.06124e-13 Force max component initial, final = 0.1475 2.09254e-13 Final line search alpha, max atom move = 1 2.09254e-13 Iterations, force evaluations = 972 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.155 | 58.155 | 58.155 | 0.0 | 97.42 Neigh | 0.27492 | 0.27492 | 0.27492 | 0.0 | 0.46 Comm | 0.32884 | 0.32884 | 0.32884 | 0.0 | 0.55 Output | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.00 Modify | 0.0020435 | 0.0020435 | 0.0020435 | 0.0 | 0.00 Other | | 0.9348 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137166 ave 137166 max 137166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137166 Ave neighs/atom = 1182.47 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 : 42829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42829 -13.793714 -13.793714 -16.027863 -2.2986924 1.4387543 -47.223652 -13.793714 0 42900 -13.795112 -13.795112 0.47371864 0.55951216 0.29095995 0.57068381 -13.795112 0 43000 -13.795148 -13.795148 0.034024159 -0.097241625 0.054818203 0.1444959 -13.795148 0 43100 -13.795149 -13.795149 0.035021425 -0.077295255 0.12543271 0.056926827 -13.795149 0 43200 -13.795149 -13.795149 0.023550441 0.031590368 0.11596632 -0.076905361 -13.795149 0 43300 -13.795149 -13.795149 0.0023501748 0.0063526032 0.001766992 -0.0010690708 -13.795149 0 43400 -13.795149 -13.795149 0.003793151 -0.00092778938 0.0016032283 0.010704014 -13.795149 0 43500 -13.795149 -13.795149 0.0022427548 0.0077636686 0.0046144057 -0.0056498099 -13.795149 0 43552 -13.795149 -13.795149 2.7355791e-05 -3.5682703e-05 1.3538662e-05 0.00010421141 -13.795149 0 Loop time of 44.6328 on 1 procs for 723 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7937138226 -13.7951493798 -13.7951493798 Force two-norm initial, final = 0.156213 1.22629e-06 Force max component initial, final = 0.152905 3.37451e-07 Final line search alpha, max atom move = 0.5 1.68725e-07 Iterations, force evaluations = 723 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.141 | 43.141 | 43.141 | 0.0 | 96.66 Neigh | 0.45186 | 0.45186 | 0.45186 | 0.0 | 1.01 Comm | 0.31901 | 0.31901 | 0.31901 | 0.0 | 0.71 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.001523 | 0.001523 | 0.001523 | 0.0 | 0.00 Other | | 0.7195 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137246 ave 137246 max 137246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137246 Ave neighs/atom = 1183.16 Neighbor list builds = 66 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43552 -13.80544 -13.80544 -16.136683 -4.4092284 2.5670197 -46.567839 -13.80544 0 43600 -13.806785 -13.806785 -0.26692077 0.52087497 -0.65298353 -0.66865376 -13.806785 0 43700 -13.806862 -13.806862 -1.4862243 -2.0782427 -0.74103922 -1.6393909 -13.806862 0 43800 -13.806866 -13.806866 -0.058186965 -0.011619109 -0.20341725 0.040475467 -13.806866 0 43900 -13.806866 -13.806866 -0.12380942 -0.20308705 -0.045128388 -0.12321283 -13.806866 0 44000 -13.806866 -13.806866 0.093570556 0.11456969 0.013647954 0.15249403 -13.806866 0 44100 -13.806867 -13.806867 0.0029136156 -0.039514497 0.016059343 0.032196001 -13.806867 0 44200 -13.806867 -13.806867 -0.027103659 -0.019317871 -0.069047138 0.0070540314 -13.806867 0 44300 -13.806867 -13.806867 0.0031128958 0.0040155387 0.00089746001 0.0044256887 -13.806867 0 44400 -13.806867 -13.806867 -0.0028375741 -0.0016771137 -0.0052094762 -0.0016261326 -13.806867 0 44500 -13.806867 -13.806867 -0.00016539445 -0.00075936341 0.00091728525 -0.00065410519 -13.806867 0 44600 -13.806867 -13.806867 0.00013028706 0.00015922453 0.00012162972 0.00011000693 -13.806867 0 44619 -13.806867 -13.806867 1.1062399e-07 3.0939926e-07 -3.3057178e-08 5.5529892e-08 -13.806867 0 Loop time of 65.3228 on 1 procs for 1067 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.805439758 -13.8068666216 -13.8068666216 Force two-norm initial, final = 0.154699 1.76413e-08 Force max component initial, final = 0.150685 4.02767e-09 Final line search alpha, max atom move = 0.5 2.01384e-09 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.575 | 63.575 | 63.575 | 0.0 | 97.32 Neigh | 0.32455 | 0.32455 | 0.32455 | 0.0 | 0.50 Comm | 0.38432 | 0.38432 | 0.38432 | 0.0 | 0.59 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.0022938 | 0.0022938 | 0.0022938 | 0.0 | 0.00 Other | | 1.036 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137454 ave 137454 max 137454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137454 Ave neighs/atom = 1184.95 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 : 44619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44619 -13.816579 -13.816579 -14.980088 -6.701522 4.2087699 -42.447511 -13.816579 0 44700 -13.817758 -13.817758 0.1852246 0.1989759 0.21926306 0.13743483 -13.817758 0 44800 -13.817779 -13.817779 0.057570955 -0.025265059 0.16228374 0.035694183 -13.817779 0 44900 -13.81778 -13.81778 -0.085577325 0.077400378 -0.016031456 -0.3181009 -13.81778 0 45000 -13.817782 -13.817782 -0.030251601 -0.078029458 0.01190953 -0.024634875 -13.817782 0 45100 -13.817782 -13.817782 -0.02172876 0.0058437537 -0.061362955 -0.0096670793 -13.817782 0 45200 -13.817782 -13.817782 0.018577278 0.017893501 0.01768391 0.020154422 -13.817782 0 45300 -13.817782 -13.817782 0.0001923428 -0.005363363 0.0042352712 0.0017051202 -13.817782 0 45400 -13.817782 -13.817782 0.00011850535 0.00038107509 -0.00038879775 0.00036323872 -13.817782 0 45435 -13.817782 -13.817782 -8.7946586e-05 -0.00018504515 -0.00029673107 0.00021793647 -13.817782 0 Loop time of 49.5503 on 1 procs for 816 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8165791246 -13.8177822756 -13.8177822756 Force two-norm initial, final = 0.142547 1.67644e-06 Force max component initial, final = 0.137268 9.58993e-07 Final line search alpha, max atom move = 1 9.58993e-07 Iterations, force evaluations = 816 1631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.208 | 48.208 | 48.208 | 0.0 | 97.29 Neigh | 0.39354 | 0.39354 | 0.39354 | 0.0 | 0.79 Comm | 0.3181 | 0.3181 | 0.3181 | 0.0 | 0.64 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0017865 | 0.0017865 | 0.0017865 | 0.0 | 0.00 Other | | 0.6289 | | | 1.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137742 ave 137742 max 137742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137742 Ave neighs/atom = 1187.43 Neighbor list builds = 68 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45435 -13.82582 -13.82582 -12.2923 -9.1846337 6.3801596 -34.072427 -13.82582 0 45500 -13.826575 -13.826575 -0.45535591 0.36120789 -0.97591819 -0.75135742 -13.826575 0 45600 -13.826587 -13.826587 0.014645665 0.35690062 -0.4819105 0.16894688 -13.826587 0 45700 -13.82659 -13.82659 -0.10109524 -0.52064791 -0.21902408 0.43638628 -13.82659 0 45800 -13.826595 -13.826595 0.053876461 0.11620895 0.31378106 -0.26836063 -13.826595 0 45900 -13.826596 -13.826596 -0.016349417 -0.027517201 -0.0065290229 -0.015002028 -13.826596 0 46000 -13.826596 -13.826596 0.0010480287 4.7968131e-05 0.001587435 0.001508683 -13.826596 0 46100 -13.826596 -13.826596 -5.4172341e-05 -0.00011327551 2.6430714e-07 -4.950582e-05 -13.826596 0 46200 -13.826596 -13.826596 0.00022958033 0.00015521693 0.00053862004 -5.0959875e-06 -13.826596 0 46300 -13.826596 -13.826596 -2.3887647e-05 -1.5329333e-05 -3.5720916e-05 -2.0612693e-05 -13.826596 0 46400 -13.826596 -13.826596 3.9086121e-06 3.6916402e-06 3.7791583e-06 4.2550377e-06 -13.826596 0 46500 -13.826596 -13.826596 4.7190309e-07 1.7458473e-07 3.7583878e-07 8.6528576e-07 -13.826596 0 46600 -13.826596 -13.826596 4.440127e-09 3.5896891e-08 -8.4854271e-09 -1.4091083e-08 -13.826596 0 46654 -13.826596 -13.826596 2.615226e-09 3.7413311e-09 -8.6642582e-10 4.9707727e-09 -13.826596 0 Loop time of 74.8707 on 1 procs for 1219 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8258197013 -13.8265956639 -13.8265956639 Force two-norm initial, final = 0.118241 2.78491e-11 Force max component initial, final = 0.110125 1.60679e-11 Final line search alpha, max atom move = 1 1.60679e-11 Iterations, force evaluations = 1219 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.827 | 72.827 | 72.827 | 0.0 | 97.27 Neigh | 0.24683 | 0.24683 | 0.24683 | 0.0 | 0.33 Comm | 0.45982 | 0.45982 | 0.45982 | 0.0 | 0.61 Output | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.00 Modify | 0.0029359 | 0.0029359 | 0.0029359 | 0.0 | 0.00 Other | | 1.334 | | | 1.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137646 ave 137646 max 137646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137646 Ave neighs/atom = 1186.6 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 : 46654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46654 -13.831805 -13.831805 -7.9019028 -11.11292 8.9442511 -21.53704 -13.831805 0 46700 -13.832099 -13.832099 -0.69916865 -0.75102805 -1.0786479 -0.26783 -13.832099 0 46800 -13.832114 -13.832114 0.037546694 -0.038094913 0.050420257 0.10031474 -13.832114 0 46900 -13.832115 -13.832115 -0.055136464 -0.03155482 -0.25868337 0.1248288 -13.832115 0 47000 -13.832115 -13.832115 0.022554834 0.017083503 -0.046408667 0.096989665 -13.832115 0 47100 -13.832115 -13.832115 -0.0095598708 0.016367298 -0.038000013 -0.0070468971 -13.832115 0 47200 -13.832115 -13.832115 0.013255505 0.013224825 0.012218079 0.014323611 -13.832115 0 47300 -13.832115 -13.832115 -0.00093547743 -0.0027889321 0.00088487861 -0.00090237882 -13.832115 0 47400 -13.832115 -13.832115 -1.0452754e-05 0.00010181668 -0.00014185121 8.6762701e-06 -13.832115 0 47500 -13.832115 -13.832115 -1.705728e-05 -2.7993076e-05 -1.3496172e-06 -2.1829147e-05 -13.832115 0 47600 -13.832115 -13.832115 -1.7047689e-06 -1.5646296e-06 -2.2077252e-06 -1.3419518e-06 -13.832115 0 47700 -13.832115 -13.832115 -8.242499e-07 1.856764e-07 -1.3034181e-06 -1.355008e-06 -13.832115 0 47714 -13.832115 -13.832115 1.8151902e-10 2.5053855e-08 3.2439071e-08 -5.6948369e-08 -13.832115 0 Loop time of 63.988 on 1 procs for 1060 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8318051237 -13.8321147367 -13.8321147367 Force two-norm initial, final = 0.0847916 3.81946e-10 Force max component initial, final = 0.0695807 1.84001e-10 Final line search alpha, max atom move = 0.5 9.20007e-11 Iterations, force evaluations = 1060 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.476 | 62.476 | 62.476 | 0.0 | 97.64 Neigh | 0.27756 | 0.27756 | 0.27756 | 0.0 | 0.43 Comm | 0.53187 | 0.53187 | 0.53187 | 0.0 | 0.83 Output | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.00 Modify | 0.0026696 | 0.0026696 | 0.0026696 | 0.0 | 0.00 Other | | 0.6997 | | | 1.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137793 ave 137793 max 137793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137793 Ave neighs/atom = 1187.87 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 : 47714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47714 -13.833822 -13.833822 -2.5856278 -12.026512 11.209654 -6.9400255 -13.833822 0 47800 -13.833862 -13.833862 -0.049816685 -0.25442966 0.027190248 0.077789362 -13.833862 0 47900 -13.833863 -13.833863 0.030556705 0.064870773 -0.017897877 0.044697221 -13.833863 0 48000 -13.833863 -13.833863 0.054910782 0.069826782 0.042980015 0.051925549 -13.833863 0 48100 -13.833863 -13.833863 -0.020395281 -0.0072127672 -0.027210825 -0.026762252 -13.833863 0 48200 -13.833863 -13.833863 -0.00057396028 -0.00028646387 -0.00029944805 -0.0011359689 -13.833863 0 48300 -13.833863 -13.833863 -0.00074298908 -0.00081207948 -0.00043818867 -0.00097869909 -13.833863 0 48400 -13.833863 -13.833863 -0.0002612722 -0.00041466617 -0.0002046353 -0.00016451515 -13.833863 0 48435 -13.833863 -13.833863 -3.6853905e-06 -1.3796114e-05 -8.0678204e-06 1.0807763e-05 -13.833863 0 Loop time of 44.4131 on 1 procs for 721 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8338222663 -13.8338628175 -13.8338628175 Force two-norm initial, final = 0.0578444 1.01922e-07 Force max component initial, final = 0.038845 4.45685e-08 Final line search alpha, max atom move = 0.5 2.22842e-08 Iterations, force evaluations = 721 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.385 | 43.385 | 43.385 | 0.0 | 97.68 Neigh | 0.076167 | 0.076167 | 0.076167 | 0.0 | 0.17 Comm | 0.24503 | 0.24503 | 0.24503 | 0.0 | 0.55 Output | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.00 Modify | 0.0020056 | 0.0020056 | 0.0020056 | 0.0 | 0.00 Other | | 0.7048 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137921 ave 137921 max 137921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137921 Ave neighs/atom = 1188.97 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 : 48435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48435 -13.833302 -13.833302 0.85033097 0.15917378 0.12795037 2.2638688 -13.833302 0 48500 -13.833305 -13.833305 0.081803851 0.098646366 0.10142155 0.045343641 -13.833305 0 48600 -13.833305 -13.833305 -1.6226046e-05 -0.0020842017 -0.0018094213 0.0038449448 -13.833305 0 48700 -13.833305 -13.833305 -0.0017948347 -0.00042342832 -0.00063615658 -0.0043249193 -13.833305 0 48800 -13.833305 -13.833305 5.5812067e-05 9.3695525e-05 3.4585608e-06 7.0282115e-05 -13.833305 0 48900 -13.833305 -13.833305 -4.0967701e-07 1.3383849e-05 8.7796819e-07 -1.5490848e-05 -13.833305 0 49000 -13.833305 -13.833305 -7.5389842e-06 -1.0562719e-05 -5.0785982e-06 -6.9756351e-06 -13.833305 0 49100 -13.833305 -13.833305 4.1887855e-08 2.7388507e-08 -4.5455963e-08 1.4373102e-07 -13.833305 0 49136 -13.833305 -13.833305 1.0182751e-07 -3.6235926e-08 -1.1273876e-07 4.5445721e-07 -13.833305 0 Loop time of 44.0702 on 1 procs for 701 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8333020923 -13.8333052667 -13.8333052667 Force two-norm initial, final = 0.00751169 1.60304e-09 Force max component initial, final = 0.00731161 1.46775e-09 Final line search alpha, max atom move = 1 1.46775e-09 Iterations, force evaluations = 701 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.154 | 43.154 | 43.154 | 0.0 | 97.92 Neigh | 0.0091929 | 0.0091929 | 0.0091929 | 0.0 | 0.02 Comm | 0.27079 | 0.27079 | 0.27079 | 0.0 | 0.61 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.00 Modify | 0.0021813 | 0.0021813 | 0.0021813 | 0.0 | 0.00 Other | | 0.6332 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137926 ave 137926 max 137926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137926 Ave neighs/atom = 1189.02 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49136 -13.831614 -13.831614 2.5585949 -11.57499 12.409955 6.8408203 -13.831614 0 49200 -13.83165 -13.83165 0.21366397 -0.29536944 -0.057604247 0.99396561 -13.83165 0 49300 -13.831652 -13.831652 0.18358877 0.24730798 0.24723596 0.056222352 -13.831652 0 49400 -13.831652 -13.831652 0.02629143 0.062008773 0.063659669 -0.046794153 -13.831652 0 49500 -13.831652 -13.831652 -0.00087095243 0.0012248487 -0.0034482097 -0.00038949632 -13.831652 0 49600 -13.831652 -13.831652 -0.001541805 -0.00093059101 -0.0028142687 -0.00088055526 -13.831652 0 49700 -13.831652 -13.831652 -0.0014306604 -0.0015467719 -0.0016943698 -0.0010508395 -13.831652 0 49800 -13.831652 -13.831652 -0.00024023287 -0.0003277765 -0.00026598278 -0.00012693935 -13.831652 0 49848 -13.831652 -13.831652 3.6002123e-06 1.3216148e-05 -1.602773e-06 -8.127385e-07 -13.831652 0 Loop time of 47.7145 on 1 procs for 712 steps with 116 atoms 32.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8316138301 -13.8316522784 -13.8316522784 Force two-norm initial, final = 0.0592905 5.93231e-07 Force max component initial, final = 0.0400814 1.48524e-07 Final line search alpha, max atom move = 0.5 7.42622e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.536 | 46.536 | 46.536 | 0.0 | 97.53 Neigh | 0.03424 | 0.03424 | 0.03424 | 0.0 | 0.07 Comm | 0.2838 | 0.2838 | 0.2838 | 0.0 | 0.59 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.00 Modify | 0.0081604 | 0.0081604 | 0.0081604 | 0.0 | 0.02 Other | | 0.8517 | | | 1.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137742 ave 137742 max 137742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137742 Ave neighs/atom = 1187.43 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49848 -13.827765 -13.827765 5.9307443 -10.343846 12.43753 15.698549 -13.827765 0 49900 -13.827911 -13.827911 -0.0080248133 0.033435585 -0.12652661 0.069016584 -13.827911 0 50000 -13.827917 -13.827917 0.018007632 0.024711549 0.031492038 -0.0021806906 -13.827917 0 50100 -13.827917 -13.827917 0.0024195883 0.037550845 0.016483529 -0.046775609 -13.827917 0 50200 -13.827917 -13.827917 0.0016558322 0.002899986 0.0056882674 -0.0036207568 -13.827917 0 50300 -13.827917 -13.827917 -0.0045163169 -0.0059723482 -0.0072103604 -0.00036624198 -13.827917 0 50400 -13.827917 -13.827917 -9.6443727e-05 -0.00032030438 -0.00022446877 0.00025544197 -13.827917 0 50500 -13.827917 -13.827917 3.0001173e-05 2.4012254e-05 -4.6348258e-06 7.0626091e-05 -13.827917 0 50600 -13.827917 -13.827917 7.0465258e-06 5.9855078e-06 5.4028515e-06 9.7512182e-06 -13.827917 0 50700 -13.827917 -13.827917 -3.5647997e-07 -7.6798337e-08 -1.5429505e-08 -9.7721206e-07 -13.827917 0 50800 -13.827917 -13.827917 9.7357995e-10 -1.5184814e-08 -7.0352873e-09 2.5140842e-08 -13.827917 0 50876 -13.827917 -13.827917 1.3496911e-10 3.2357204e-10 4.1383362e-10 -3.3249834e-10 -13.827917 0 Loop time of 66.3919 on 1 procs for 1028 steps with 116 atoms 33.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8277646634 -13.8279170166 -13.8279170166 Force two-norm initial, final = 0.0736374 2.612e-12 Force max component initial, final = 0.0507065 1.33665e-12 Final line search alpha, max atom move = 1 1.33665e-12 Iterations, force evaluations = 1028 2053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.883 | 64.883 | 64.883 | 0.0 | 97.73 Neigh | 0.095829 | 0.095829 | 0.095829 | 0.0 | 0.14 Comm | 0.4521 | 0.4521 | 0.4521 | 0.0 | 0.68 Output | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.00 Modify | 0.051664 | 0.051664 | 0.051664 | 0.0 | 0.08 Other | | 0.9084 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137678 ave 137678 max 137678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137678 Ave neighs/atom = 1186.88 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 : 50876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50876 -13.823056 -13.823056 7.4835048 -8.6902381 11.387345 19.753407 -13.823056 0 50900 -13.823261 -13.823261 -0.25023966 0.31439548 -1.0036969 -0.061417519 -13.823261 0 51000 -13.82328 -13.82328 -0.21043253 0.48141135 -0.71208178 -0.40062717 -13.82328 0 51100 -13.823283 -13.823283 0.012542026 -0.16620473 0.32879729 -0.12496648 -13.823283 0 51200 -13.823284 -13.823284 0.052337213 0.0009656254 -0.097272364 0.25331838 -13.823284 0 51300 -13.823285 -13.823285 0.0044395665 0.051695528 -0.016205888 -0.022170941 -13.823285 0 51400 -13.823285 -13.823285 -1.6286698e-05 -2.0016124e-05 -4.2806672e-05 1.39627e-05 -13.823285 0 51500 -13.823285 -13.823285 4.8620853e-05 1.6751791e-05 7.068769e-05 5.8423077e-05 -13.823285 0 51592 -13.823285 -13.823285 -9.5835895e-09 -1.1175178e-07 2.7398039e-08 5.5602969e-08 -13.823285 0 Loop time of 47.3269 on 1 procs for 716 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8230559021 -13.8232845242 -13.8232845242 Force two-norm initial, final = 0.0800215 5.63391e-09 Force max component initial, final = 0.0638145 1.23358e-09 Final line search alpha, max atom move = 0.5 6.1679e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.081 | 46.081 | 46.081 | 0.0 | 97.37 Neigh | 0.12795 | 0.12795 | 0.12795 | 0.0 | 0.27 Comm | 0.34193 | 0.34193 | 0.34193 | 0.0 | 0.72 Output | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.00 Modify | 0.0027587 | 0.0027587 | 0.0027587 | 0.0 | 0.01 Other | | 0.773 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137622 ave 137622 max 137622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137622 Ave neighs/atom = 1186.4 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 : 51592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51592 -13.818432 -13.818432 7.5527444 -6.9655358 9.6652582 19.958511 -13.818432 0 51600 -13.818589 -13.818589 -0.81942937 -0.76666747 -0.5690751 -1.1225455 -13.818589 0 51700 -13.818658 -13.818658 0.059594848 -0.027092083 0.06297387 0.14290276 -13.818658 0 51800 -13.818659 -13.818659 -0.006655725 -0.054824255 0.0011361277 0.033720952 -13.818659 0 51900 -13.818659 -13.818659 0.01202113 0.01270086 0.011178837 0.012183692 -13.818659 0 52000 -13.818659 -13.818659 -0.0017485015 4.1093138e-05 -0.001884282 -0.0034023156 -13.818659 0 52100 -13.818659 -13.818659 -0.0016039905 -0.0031422923 0.00011545298 -0.0017851322 -13.818659 0 52200 -13.818659 -13.818659 -0.0017848264 -0.0015803208 -0.004392148 0.00061798945 -13.818659 0 52296 -13.818659 -13.818659 3.8943087e-05 8.5029184e-05 -2.0136341e-05 5.1936417e-05 -13.818659 0 Loop time of 46.6077 on 1 procs for 704 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8184315893 -13.8186587955 -13.8186587955 Force two-norm initial, final = 0.0763599 4.65637e-07 Force max component initial, final = 0.064491 2.7485e-07 Final line search alpha, max atom move = 0.5 1.37425e-07 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.148 | 45.148 | 45.148 | 0.0 | 96.87 Neigh | 0.11323 | 0.11323 | 0.11323 | 0.0 | 0.24 Comm | 0.43199 | 0.43199 | 0.43199 | 0.0 | 0.93 Output | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.00 Modify | 0.0027077 | 0.0027077 | 0.0027077 | 0.0 | 0.01 Other | | 0.9109 | | | 1.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137471 ave 137471 max 137471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137471 Ave neighs/atom = 1185.09 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 : 52296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52296 -13.814453 -13.814453 6.6012456 -5.2465621 7.6257818 17.424517 -13.814453 0 52300 -13.814472 -13.814472 -7.1118849 -12.94688 -11.108573 2.7197989 -13.814472 0 52400 -13.814625 -13.814625 0.021871945 -0.13667752 0.14165757 0.060635787 -13.814625 0 52500 -13.814625 -13.814625 -0.082297807 -0.10591988 -0.18730254 0.046329003 -13.814625 0 52600 -13.814625 -13.814625 0.022724482 0.035879469 8.9040511e-05 0.032204936 -13.814625 0 52700 -13.814625 -13.814625 -0.0049560366 -0.0028794523 -0.0030463921 -0.0089422656 -13.814625 0 52800 -13.814625 -13.814625 -0.01157155 -0.00040302485 -0.0089477988 -0.025363828 -13.814625 0 52900 -13.814625 -13.814625 -0.0027547218 0.00051238418 -0.0021546818 -0.0066218677 -13.814625 0 53000 -13.814625 -13.814625 -0.0003219147 -3.9602961e-05 -0.0066339232 0.0057077821 -13.814625 0 53100 -13.814625 -13.814625 0.001168359 0.0016368578 0.0012193301 0.00064888904 -13.814625 0 53200 -13.814625 -13.814625 6.3888198e-06 2.3693433e-06 8.5563614e-06 8.2407546e-06 -13.814625 0 53300 -13.814625 -13.814625 3.8349514e-06 -8.6565207e-06 5.9913856e-06 1.4169989e-05 -13.814625 0 53332 -13.814625 -13.814625 9.7905784e-07 1.6484923e-06 -9.0338758e-07 2.1920687e-06 -13.814625 0 Loop time of 65.6963 on 1 procs for 1036 steps with 116 atoms 33.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8144525342 -13.8146249946 -13.8146249946 Force two-norm initial, final = 0.0648833 9.40956e-09 Force max component initial, final = 0.0563156 7.08444e-09 Final line search alpha, max atom move = 1 7.08444e-09 Iterations, force evaluations = 1036 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.741 | 63.741 | 63.741 | 0.0 | 97.02 Neigh | 0.041576 | 0.041576 | 0.041576 | 0.0 | 0.06 Comm | 0.76065 | 0.76065 | 0.76065 | 0.0 | 1.16 Output | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.00 Modify | 0.0053897 | 0.0053897 | 0.0053897 | 0.0 | 0.01 Other | | 1.147 | | | 1.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137375 ave 137375 max 137375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137375 Ave neighs/atom = 1184.27 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 : 53332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53332 -13.811421 -13.811421 5.1027615 -3.6315653 5.5097684 13.430081 -13.811421 0 53400 -13.811522 -13.811522 -0.030648958 -0.11147242 -0.016555217 0.036080764 -13.811522 0 53500 -13.811523 -13.811523 -0.073350559 -0.11341926 -0.10619778 -0.00043464197 -13.811523 0 53600 -13.811523 -13.811523 -0.026346091 -0.008611289 -0.035139527 -0.035287457 -13.811523 0 53700 -13.811523 -13.811523 0.0065492235 0.0025748136 0.010765587 0.0063072702 -13.811523 0 53800 -13.811523 -13.811523 6.7235754e-06 4.2255967e-05 -3.3582834e-05 1.1497593e-05 -13.811523 0 53900 -13.811523 -13.811523 -1.6373753e-06 -3.2637028e-06 9.213329e-08 -1.7405563e-06 -13.811523 0 54000 -13.811523 -13.811523 1.0560941e-08 -1.9179138e-08 -5.9088077e-08 1.0995004e-07 -13.811523 0 54038 -13.811523 -13.811523 3.9232375e-11 4.6841174e-11 1.8688908e-11 5.2167043e-11 -13.811523 0 Loop time of 42.6246 on 1 procs for 706 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.811421251 -13.8115234103 -13.8115234103 Force two-norm initial, final = 0.0492306 2.64775e-12 Force max component initial, final = 0.0434143 6.05164e-13 Final line search alpha, max atom move = 0.5 3.02582e-13 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.295 | 41.295 | 41.295 | 0.0 | 96.88 Neigh | 0.072122 | 0.072122 | 0.072122 | 0.0 | 0.17 Comm | 0.37146 | 0.37146 | 0.37146 | 0.0 | 0.87 Output | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.00 Modify | 0.0027449 | 0.0027449 | 0.0027449 | 0.0 | 0.01 Other | | 0.8827 | | | 2.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137303 ave 137303 max 137303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137303 Ave neighs/atom = 1183.65 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 : 54038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54038 -13.809493 -13.809493 3.2493869 -2.2216468 3.4014293 8.5683782 -13.809493 0 54100 -13.809534 -13.809534 -0.19764303 -0.44845638 -0.026034302 -0.1184384 -13.809534 0 54200 -13.809535 -13.809535 -0.0050535281 -0.013215647 0.00072307904 -0.0026680159 -13.809535 0 54300 -13.809535 -13.809535 0.012663967 0.013725021 0.024343908 -7.7027109e-05 -13.809535 0 54398 -13.809535 -13.809535 1.5914418e-07 -5.957439e-05 3.0770705e-05 2.9281118e-05 -13.809535 0 Loop time of 22.4296 on 1 procs for 360 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8094925485 -13.8095345117 -13.8095345117 Force two-norm initial, final = 0.0312069 5.30259e-07 Force max component initial, final = 0.0277026 1.92637e-07 Final line search alpha, max atom move = 0.5 9.63186e-08 Iterations, force evaluations = 360 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.731 | 21.731 | 21.731 | 0.0 | 96.89 Neigh | 0.061598 | 0.061598 | 0.061598 | 0.0 | 0.27 Comm | 0.17467 | 0.17467 | 0.17467 | 0.0 | 0.78 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.0015666 | 0.0015666 | 0.0015666 | 0.0 | 0.01 Other | | 0.4604 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137335 ave 137335 max 137335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137335 Ave neighs/atom = 1183.92 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 : 54398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54398 -13.808737 -13.808737 1.2745601 -0.86010321 1.3166246 3.3671588 -13.808737 0 54400 -13.808738 -13.808738 -0.049371661 0.24654069 0.07712641 -0.47178209 -13.808738 0 54500 -13.808744 -13.808744 0.073926974 0.091523883 0.066979258 0.06327778 -13.808744 0 54600 -13.808744 -13.808744 -0.0011237083 0.0008120195 0.0063157795 -0.010498924 -13.808744 0 54700 -13.808744 -13.808744 -0.00018635737 -0.00016860298 -0.00022503268 -0.00016543646 -13.808744 0 54778 -13.808744 -13.808744 5.3647133e-08 -2.3035746e-06 1.0102926e-06 1.4542234e-06 -13.808744 0 Loop time of 20.9321 on 1 procs for 380 steps with 116 atoms 37.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8087372807 -13.8087438891 -13.8087438891 Force two-norm initial, final = 0.0122338 2.11473e-08 Force max component initial, final = 0.0108876 7.44889e-09 Final line search alpha, max atom move = 0.5 3.72445e-09 Iterations, force evaluations = 380 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.395 | 20.395 | 20.395 | 0.0 | 97.44 Neigh | 0.016912 | 0.016912 | 0.016912 | 0.0 | 0.08 Comm | 0.21246 | 0.21246 | 0.21246 | 0.0 | 1.01 Output | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.00 Modify | 0.0016613 | 0.0016613 | 0.0016613 | 0.0 | 0.01 Other | | 0.3052 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137325 ave 137325 max 137325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137325 Ave neighs/atom = 1183.84 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54778 -13.809179 -13.809179 -0.67926741 0.46204827 -0.67161857 -1.8282319 -13.809179 0 54800 -13.809181 -13.809181 0.14912545 0.22869136 0.14226145 0.076423539 -13.809181 0 54900 -13.809181 -13.809181 0.031098 0.037723046 0.028248817 0.027322138 -13.809181 0 55000 -13.809181 -13.809181 0.007879563 0.0068979864 0.0058390118 0.010901691 -13.809181 0 55100 -13.809181 -13.809181 0.0033422787 0.0011524155 0.0039272733 0.0049471473 -13.809181 0 55200 -13.809181 -13.809181 0.00071015499 0.0019828502 -0.0058222867 0.0059699015 -13.809181 0 55300 -13.809181 -13.809181 0.0010022433 4.3322398e-05 0.0029337165 2.9690965e-05 -13.809181 0 55400 -13.809181 -13.809181 -5.1667375e-05 -3.9754115e-05 -6.4202036e-05 -5.1045974e-05 -13.809181 0 55500 -13.809181 -13.809181 4.8873167e-08 4.5258638e-07 -2.4752713e-07 -5.8439742e-08 -13.809181 0 55600 -13.809181 -13.809181 2.850364e-08 3.7275909e-08 1.3201436e-07 -8.3779345e-08 -13.809181 0 55700 -13.809181 -13.809181 -4.7376693e-08 -4.7791841e-08 -5.5286923e-08 -3.9051316e-08 -13.809181 0 55800 -13.809181 -13.809181 5.4708694e-09 1.2660997e-08 -2.7263366e-09 6.4779482e-09 -13.809181 0 55900 -13.809181 -13.809181 -1.805694e-10 -6.6319731e-10 1.962239e-09 -1.8407499e-09 -13.809181 0 55923 -13.809181 -13.809181 -2.2189968e-10 -4.2458978e-10 -3.6734083e-10 1.2623156e-10 -13.809181 0 Loop time of 61.9061 on 1 procs for 1145 steps with 116 atoms 38.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8091791216 -13.8091810913 -13.8091810913 Force two-norm initial, final = 0.00658989 3.28055e-12 Force max component initial, final = 0.00591174 1.37291e-12 Final line search alpha, max atom move = 1 1.37291e-12 Iterations, force evaluations = 1145 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.896 | 59.896 | 59.896 | 0.0 | 96.75 Neigh | 0.004019 | 0.004019 | 0.004019 | 0.0 | 0.01 Comm | 0.73624 | 0.73624 | 0.73624 | 0.0 | 1.19 Output | 0.018558 | 0.018558 | 0.018558 | 0.0 | 0.03 Modify | 0.025177 | 0.025177 | 0.025177 | 0.0 | 0.04 Other | | 1.226 | | | 1.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137413 ave 137413 max 137413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137413 Ave neighs/atom = 1184.59 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55923 -13.810803 -13.810803 -2.5453762 1.7931172 -2.6328667 -6.7963791 -13.810803 0 56000 -13.810829 -13.810829 -0.054715507 -0.076866981 0.019835645 -0.10711518 -13.810829 0 56100 -13.81083 -13.81083 -0.099696741 0.0069353161 -0.16655708 -0.13946846 -13.81083 0 56200 -13.81083 -13.81083 -0.072132843 -0.12556234 -0.063279674 -0.027556515 -13.81083 0 56300 -13.810831 -13.810831 0.021936969 0.089380794 0.039385577 -0.062955463 -13.810831 0 56400 -13.810831 -13.810831 0.0005170272 -0.0015328329 4.7077331e-05 0.0030368371 -13.810831 0 56500 -13.810831 -13.810831 -0.00032723974 -0.00031843 -0.00035004605 -0.00031324316 -13.810831 0 56600 -13.810831 -13.810831 0.00020125002 0.00033049364 0.00038938395 -0.00011612754 -13.810831 0 56629 -13.810831 -13.810831 1.7291007e-08 -5.5613729e-07 4.5972473e-07 1.4828559e-07 -13.810831 0 Loop time of 36.824 on 1 procs for 706 steps with 116 atoms 39.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8108026776 -13.8108306177 -13.8108306177 Force two-norm initial, final = 0.024709 1.41437e-07 Force max component initial, final = 0.0219762 2.42464e-08 Final line search alpha, max atom move = 0.5 1.21232e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.721 | 35.721 | 35.721 | 0.0 | 97.00 Neigh | 0.045298 | 0.045298 | 0.045298 | 0.0 | 0.12 Comm | 0.38329 | 0.38329 | 0.38329 | 0.0 | 1.04 Output | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.00 Modify | 0.0031402 | 0.0031402 | 0.0031402 | 0.0 | 0.01 Other | | 0.6708 | | | 1.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137405 ave 137405 max 137405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137405 Ave neighs/atom = 1184.53 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 : 56629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56629 -13.813547 -13.813547 -4.2588565 3.1870249 -4.5421701 -11.421424 -13.813547 0 56700 -13.813624 -13.813624 -0.17272188 -0.25650753 0.46777714 -0.72943524 -13.813624 0 56800 -13.813626 -13.813626 -0.011907596 -0.11762723 0.067271076 0.014633364 -13.813626 0 56900 -13.813626 -13.813626 -0.12690633 -0.1061511 -0.17947267 -0.09509521 -13.813626 0 57000 -13.813626 -13.813626 0.00073701065 0.0051268677 0.0039463463 -0.006862182 -13.813626 0 57100 -13.813626 -13.813626 3.6470401e-05 0.0089978082 -0.0086903911 -0.00019800586 -13.813626 0 57200 -13.813626 -13.813626 0.0022028142 0.0030272326 6.7151521e-05 0.0035140585 -13.813626 0 57300 -13.813626 -13.813626 0.002040205 0.00067122409 0.0033045566 0.0021448344 -13.813626 0 57400 -13.813626 -13.813626 0.00053645259 0.00094700153 -0.00032436702 0.00098672325 -13.813626 0 57500 -13.813626 -13.813626 -0.0001291934 -0.00010974651 -4.935622e-05 -0.00022847748 -13.813626 0 57600 -13.813626 -13.813626 4.9570233e-06 -1.1434726e-06 9.2090811e-06 6.8054616e-06 -13.813626 0 57693 -13.813626 -13.813626 1.562056e-07 1.5728072e-07 1.604203e-07 1.5091578e-07 -13.813626 0 Loop time of 57.7197 on 1 procs for 1064 steps with 116 atoms 38.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.813546992 -13.8136264949 -13.8136264949 Force two-norm initial, final = 0.0417822 2.26186e-09 Force max component initial, final = 0.0369283 5.58487e-10 Final line search alpha, max atom move = 0.5 2.79243e-10 Iterations, force evaluations = 1064 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.113 | 56.113 | 56.113 | 0.0 | 97.22 Neigh | 0.02099 | 0.02099 | 0.02099 | 0.0 | 0.04 Comm | 0.60333 | 0.60333 | 0.60333 | 0.0 | 1.05 Output | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.00 Modify | 0.020384 | 0.020384 | 0.020384 | 0.0 | 0.04 Other | | 0.9608 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137269 ave 137269 max 137269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137269 Ave neighs/atom = 1183.35 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 : 57693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57693 -13.817278 -13.817278 -5.7438844 4.4579371 -6.4257989 -15.263791 -13.817278 0 57700 -13.817373 -13.817373 -1.2154322 -3.1636865 -3.2559346 2.7733247 -13.817373 0 57800 -13.817422 -13.817422 0.073151799 0.13692959 0.0064256796 0.076100132 -13.817422 0 57900 -13.817422 -13.817422 -0.12027221 -0.27352192 -0.077568393 -0.0097263298 -13.817422 0 58000 -13.817423 -13.817423 -0.00074469465 -0.0062867779 -0.00090979181 0.0049624857 -13.817423 0 58100 -13.817423 -13.817423 0.014246318 0.004797661 0.015199323 0.022741969 -13.817423 0 58200 -13.817423 -13.817423 4.7020859e-05 0.0014751513 -0.0033024332 0.0019683445 -13.817423 0 58300 -13.817423 -13.817423 -0.00065187982 -0.0015597449 -0.00017110495 -0.00022478965 -13.817423 0 58400 -13.817423 -13.817423 -2.0207114e-05 -1.985674e-05 -2.0513944e-05 -2.0250658e-05 -13.817423 0 58407 -13.817423 -13.817423 -4.8512837e-07 -4.7626681e-07 -2.6820186e-07 -7.1091644e-07 -13.817423 0 Loop time of 36.5603 on 1 procs for 714 steps with 116 atoms 41.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.817277742 -13.817422516 -13.817422516 Force two-norm initial, final = 0.0564131 1.11092e-08 Force max component initial, final = 0.0493447 2.56188e-09 Final line search alpha, max atom move = 0.5 1.28094e-09 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.122 | 35.122 | 35.122 | 0.0 | 96.07 Neigh | 0.1538 | 0.1538 | 0.1538 | 0.0 | 0.42 Comm | 0.43205 | 0.43205 | 0.43205 | 0.0 | 1.18 Output | 0.01971 | 0.01971 | 0.01971 | 0.0 | 0.05 Modify | 0.02499 | 0.02499 | 0.02499 | 0.0 | 0.07 Other | | 0.8075 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137317 ave 137317 max 137317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137317 Ave neighs/atom = 1183.77 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 : 58407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58407 -13.821729 -13.821729 -6.7477362 5.8797185 -8.2307045 -17.892223 -13.821729 0 58500 -13.82193 -13.82193 -0.68451746 -0.75913571 -0.79626126 -0.4981554 -13.82193 0 58600 -13.821932 -13.821932 0.020521728 0.019252914 0.021181944 0.021130327 -13.821932 0 58700 -13.821932 -13.821932 0.013555094 0.010320851 0.013484593 0.016859837 -13.821932 0 58800 -13.821932 -13.821932 -0.00071506214 0.00055834532 -0.0014548573 -0.0012486744 -13.821932 0 58854 -13.821932 -13.821932 -0.0010577356 -0.00055558442 -0.0017087851 -0.00090883732 -13.821932 0 Loop time of 22.0098 on 1 procs for 447 steps with 116 atoms 43.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8217292909 -13.8219319843 -13.8219319843 Force two-norm initial, final = 0.0675531 6.56855e-06 Force max component initial, final = 0.0578311 5.52234e-06 Final line search alpha, max atom move = 1 5.52234e-06 Iterations, force evaluations = 447 893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.072 | 21.072 | 21.072 | 0.0 | 95.74 Neigh | 0.17539 | 0.17539 | 0.17539 | 0.0 | 0.80 Comm | 0.27343 | 0.27343 | 0.27343 | 0.0 | 1.24 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0021172 | 0.0021172 | 0.0021172 | 0.0 | 0.01 Other | | 0.4869 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137421 ave 137421 max 137421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137421 Ave neighs/atom = 1184.66 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 : 58854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58854 -13.82643 -13.82643 -6.9616641 7.469611 -9.8699614 -18.484642 -13.82643 0 58900 -13.82664 -13.82664 0.44095956 -1.122145 0.47177214 1.9732516 -13.82664 0 59000 -13.826651 -13.826651 -0.17807034 -0.36533328 -0.2491596 0.080281845 -13.826651 0 59100 -13.826652 -13.826652 -0.035629548 -0.17153857 0.16313525 -0.098485331 -13.826652 0 59200 -13.826652 -13.826652 0.0058115023 0.093949686 -0.10336195 0.026846772 -13.826652 0 59300 -13.826652 -13.826652 0.0077683626 0.0072351946 0.0056297302 0.010440163 -13.826652 0 59400 -13.826652 -13.826652 0.012171843 0.012443195 0.015834065 0.0082382692 -13.826652 0 59500 -13.826652 -13.826652 0.001120333 0.0015298721 0.0019784054 -0.00014727863 -13.826652 0 59600 -13.826652 -13.826652 -0.00059780529 -0.00060931473 -0.00076926044 -0.0004148407 -13.826652 0 59700 -13.826652 -13.826652 -9.2690044e-05 0.00010018505 0.00012935475 -0.00050760993 -13.826652 0 59800 -13.826652 -13.826652 0.00012623157 0.00022399021 0.00011074103 4.3963456e-05 -13.826652 0 59900 -13.826652 -13.826652 4.6088636e-06 -1.5752829e-06 3.6851442e-06 1.171673e-05 -13.826652 0 60000 -13.826652 -13.826652 2.0890059e-07 2.1308659e-06 3.6145073e-06 -5.1186714e-06 -13.826652 0 60100 -13.826652 -13.826652 3.5367037e-07 2.6911815e-07 -3.2832952e-07 1.1202225e-06 -13.826652 0 60200 -13.826652 -13.826652 -1.3123276e-07 -1.3713576e-07 -5.4629991e-08 -2.0193253e-07 -13.826652 0 60270 -13.826652 -13.826652 -1.3064171e-09 -2.0052025e-10 -7.1816144e-10 -3.0005696e-09 -13.826652 0 Loop time of 71.3097 on 1 procs for 1416 steps with 116 atoms 42.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8264303891 -13.8266522571 -13.8266522571 Force two-norm initial, final = 0.0730136 1.43241e-11 Force max component initial, final = 0.0597329 9.69685e-12 Final line search alpha, max atom move = 0.5 4.84843e-12 Iterations, force evaluations = 1416 2828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.904 | 68.904 | 68.904 | 0.0 | 96.63 Neigh | 0.12439 | 0.12439 | 0.12439 | 0.0 | 0.17 Comm | 0.95907 | 0.95907 | 0.95907 | 0.0 | 1.34 Output | 0.015382 | 0.015382 | 0.015382 | 0.0 | 0.02 Modify | 0.0069628 | 0.0069628 | 0.0069628 | 0.0 | 0.01 Other | | 1.3 | | | 1.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137472 ave 137472 max 137472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137472 Ave neighs/atom = 1185.1 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 : 60270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60270 -13.830603 -13.830603 -6.1036737 9.0584628 -11.190403 -16.179081 -13.830603 0 60300 -13.830748 -13.830748 1.7261376 1.9159862 4.720449 -1.4580223 -13.830748 0 60400 -13.830773 -13.830773 -0.14700963 0.37368762 -0.05274378 -0.76197272 -13.830773 0 60500 -13.830775 -13.830775 0.042206316 0.26519117 0.083291931 -0.22186415 -13.830775 0 60600 -13.830776 -13.830776 0.16236936 0.22751967 0.1544719 0.10511651 -13.830776 0 60700 -13.830776 -13.830776 0.026936839 0.066472987 0.077926017 -0.063588487 -13.830776 0 60800 -13.830776 -13.830776 0.041388246 0.066469719 0.050456233 0.0072387844 -13.830776 0 60900 -13.830776 -13.830776 0.0013319271 0.00093903007 0.001290221 0.0017665303 -13.830776 0 61000 -13.830776 -13.830776 5.5020768e-07 7.6726279e-06 5.3757621e-05 -5.9779625e-05 -13.830776 0 61100 -13.830776 -13.830776 9.2993842e-06 2.0013062e-05 1.712799e-05 -9.2428994e-06 -13.830776 0 61200 -13.830776 -13.830776 1.1842918e-07 1.0668984e-07 8.6209662e-08 1.6238804e-07 -13.830776 0 61300 -13.830776 -13.830776 2.8456628e-08 2.9504706e-08 3.3925301e-08 2.1939878e-08 -13.830776 0 61331 -13.830776 -13.830776 -4.8670441e-10 -2.3695793e-09 1.2658504e-09 -3.5638438e-10 -13.830776 0 Loop time of 49.6645 on 1 procs for 1061 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.830602916 -13.830776244 -13.830776244 Force two-norm initial, final = 0.0708614 1.61986e-11 Force max component initial, final = 0.0522709 7.65233e-12 Final line search alpha, max atom move = 1 7.65233e-12 Iterations, force evaluations = 1061 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.739 | 47.739 | 47.739 | 0.0 | 96.12 Neigh | 0.14384 | 0.14384 | 0.14384 | 0.0 | 0.29 Comm | 0.57976 | 0.57976 | 0.57976 | 0.0 | 1.17 Output | 0.0032125 | 0.0032125 | 0.0032125 | 0.0 | 0.01 Modify | 0.005327 | 0.005327 | 0.005327 | 0.0 | 0.01 Other | | 1.193 | | | 2.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137584 ave 137584 max 137584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137584 Ave neighs/atom = 1186.07 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 : 61331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61331 -13.833116 -13.833116 -3.6001596 10.690785 -11.948596 -9.5426683 -13.833116 0 61400 -13.833181 -13.833181 0.12352855 0.44107622 -0.15121517 0.080724597 -13.833181 0 61500 -13.833182 -13.833182 0.12279449 -0.059534634 0.2259572 0.20196089 -13.833182 0 61600 -13.833182 -13.833182 0.029801793 -0.092171075 0.076319933 0.10525652 -13.833182 0 61700 -13.833182 -13.833182 0.0017660137 -0.0068824271 0.0066145078 0.0055659605 -13.833182 0 61800 -13.833182 -13.833182 0.0013392741 -0.0033893165 0.0016526078 0.0057545312 -13.833182 0 61900 -13.833182 -13.833182 0.0045181759 0.0044604098 0.0074363169 0.001657801 -13.833182 0 62000 -13.833182 -13.833182 0.00055038059 -0.0027102231 0.00016344472 0.0041979202 -13.833182 0 62100 -13.833182 -13.833182 -0.00035983287 -0.00023599438 -0.00059975848 -0.00024374575 -13.833182 0 62200 -13.833182 -13.833182 -4.0483543e-06 2.0162278e-05 -0.00010446092 7.2153578e-05 -13.833182 0 62300 -13.833182 -13.833182 5.3150664e-05 5.0243804e-05 2.8682664e-05 8.0525525e-05 -13.833182 0 62388 -13.833182 -13.833182 -3.8725374e-09 4.5595503e-07 3.4302178e-08 -5.0187482e-07 -13.833182 0 Loop time of 69.9934 on 1 procs for 1057 steps with 116 atoms 34.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8331156141 -13.83318239 -13.83318239 Force two-norm initial, final = 0.0606334 3.73996e-08 Force max component initial, final = 0.0385959 6.74016e-09 Final line search alpha, max atom move = 0.5 3.37008e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.273 | 68.273 | 68.273 | 0.0 | 97.54 Neigh | 0.02992 | 0.02992 | 0.02992 | 0.0 | 0.04 Comm | 0.54803 | 0.54803 | 0.54803 | 0.0 | 0.78 Output | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.00 Modify | 0.0040698 | 0.0040698 | 0.0040698 | 0.0 | 0.01 Other | | 1.138 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137496 ave 137496 max 137496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137496 Ave neighs/atom = 1185.31 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 : 62388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62388 -13.832646 -13.832646 0.84687139 12.056723 -11.710759 2.1946501 -13.832646 0 62400 -13.832659 -13.832659 0.22513559 0.15438624 0.25278766 0.26823289 -13.832659 0 62500 -13.832659 -13.832659 -0.013647097 -0.046497427 0.0085698473 -0.0030137101 -13.832659 0 62600 -13.832659 -13.832659 -0.0024978647 -0.0033089286 -0.0021757906 -0.0020088749 -13.832659 0 62700 -13.832659 -13.832659 -0.00018532168 -0.0001619885 -0.00023181943 -0.0001621571 -13.832659 0 62743 -13.832659 -13.832659 -1.7824866e-07 9.9624581e-06 -5.6162603e-06 -4.8809437e-06 -13.832659 0 Loop time of 21.4564 on 1 procs for 355 steps with 116 atoms 35.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.832646067 -13.8326592593 -13.8326592593 Force two-norm initial, final = 0.0547682 3.80979e-07 Force max component initial, final = 0.0389409 8.58416e-08 Final line search alpha, max atom move = 0.5 4.29208e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.777 | 20.777 | 20.777 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1778 | 0.1778 | 0.1778 | 0.0 | 0.83 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.00 Modify | 0.0012496 | 0.0012496 | 0.0012496 | 0.0 | 0.01 Other | | 0.4995 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137585 ave 137585 max 137585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137585 Ave neighs/atom = 1186.08 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62743 -13.82823 -13.82823 6.6802828 12.47644 -10.464441 18.028849 -13.82823 0 62800 -13.828425 -13.828425 1.9641835 2.7712221 0.82412617 2.2972022 -13.828425 0 62900 -13.828428 -13.828428 -0.014182343 0.014936223 -0.058708753 0.0012255003 -13.828428 0 63000 -13.828428 -13.828428 0.0058031501 0.043175583 0.02412189 -0.049888022 -13.828428 0 63100 -13.828428 -13.828428 0.0019327888 0.0044340868 0.0036362068 -0.0022719274 -13.828428 0 63200 -13.828428 -13.828428 -0.0033337995 -0.0011682129 -0.0035914374 -0.0052417481 -13.828428 0 63229 -13.828428 -13.828428 -0.00010363204 -0.00021485761 7.8742565e-07 -9.6825945e-05 -13.828428 0 Loop time of 27.9565 on 1 procs for 486 steps with 116 atoms 36.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8282303372 -13.8284282999 -13.8284282999 Force two-norm initial, final = 0.0794813 1.0971e-06 Force max component initial, final = 0.0582312 6.93965e-07 Final line search alpha, max atom move = 0.5 3.46983e-07 Iterations, force evaluations = 486 969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.998 | 26.998 | 26.998 | 0.0 | 96.57 Neigh | 0.1112 | 0.1112 | 0.1112 | 0.0 | 0.40 Comm | 0.26729 | 0.26729 | 0.26729 | 0.0 | 0.96 Output | 0.020217 | 0.020217 | 0.020217 | 0.0 | 0.07 Modify | 0.021658 | 0.021658 | 0.021658 | 0.0 | 0.08 Other | | 0.5378 | | | 1.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137601 ave 137601 max 137601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137601 Ave neighs/atom = 1186.22 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 : 63229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63229 -13.819962 -13.819962 12.791988 11.630511 -8.3332258 35.078678 -13.819962 0 63300 -13.820609 -13.820609 0.94297489 1.061293 -0.052562959 1.8201946 -13.820609 0 63400 -13.820634 -13.820634 0.209179 0.33884935 0.1484217 0.14026596 -13.820634 0 63500 -13.820636 -13.820636 0.36377794 0.48146043 0.16300987 0.44686353 -13.820636 0 63600 -13.820639 -13.820639 0.27233611 1.2723717 -0.33939411 -0.11596921 -13.820639 0 63700 -13.82064 -13.82064 -0.028519874 -0.047654415 0.01464409 -0.052549297 -13.82064 0 63800 -13.82064 -13.82064 0.011778888 0.0071825096 0.062045647 -0.033891492 -13.82064 0 63900 -13.82064 -13.82064 0.02278127 0.010693814 0.041675187 0.015974809 -13.82064 0 64000 -13.82064 -13.82064 0.001206165 0.00066713001 0.0017083454 0.0012430197 -13.82064 0 64100 -13.82064 -13.82064 -0.0012746284 -0.0015032169 -0.0011439988 -0.0011766697 -13.82064 0 64200 -13.82064 -13.82064 0.00097426233 0.0014193094 1.831639e-05 0.0014851612 -13.82064 0 64289 -13.82064 -13.82064 3.7892887e-07 1.2944325e-06 3.0203182e-06 -3.1779642e-06 -13.82064 0 Loop time of 59.4016 on 1 procs for 1060 steps with 116 atoms 37.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8199624486 -13.8206401283 -13.8206401283 Force two-norm initial, final = 0.124802 1.68345e-07 Force max component initial, final = 0.113322 4.19641e-08 Final line search alpha, max atom move = 0.5 2.0982e-08 Iterations, force evaluations = 1060 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.76 | 57.76 | 57.76 | 0.0 | 97.24 Neigh | 0.26263 | 0.26263 | 0.26263 | 0.0 | 0.44 Comm | 0.32124 | 0.32124 | 0.32124 | 0.0 | 0.54 Output | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.00 Modify | 0.0033927 | 0.0033927 | 0.0033927 | 0.0 | 0.01 Other | | 1.053 | | | 1.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137590 ave 137590 max 137590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137590 Ave neighs/atom = 1186.12 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 : 64289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64289 -13.809076 -13.809076 17.544158 9.4358457 -5.9424656 49.139093 -13.809076 0 64300 -13.810051 -13.810051 6.5554852 -7.2896814 -0.31165592 27.267793 -13.810051 0 64400 -13.810313 -13.810313 -0.20255149 -1.0231708 -0.55870263 0.97421894 -13.810313 0 64500 -13.810316 -13.810316 -0.0053322101 0.012983822 -0.029373646 0.00039319398 -13.810316 0 64600 -13.810316 -13.810316 0.0021514861 0.0082909312 0.0061807482 -0.008017221 -13.810316 0 64700 -13.810316 -13.810316 0.00013289029 0.0030842996 0.0023180152 -0.0050036439 -13.810316 0 64800 -13.810316 -13.810316 0.00013602007 0.00015029024 0.00011554005 0.00014222993 -13.810316 0 64900 -13.810316 -13.810316 -1.0531293e-05 -1.180778e-05 -1.9525496e-05 -2.6060271e-07 -13.810316 0 64995 -13.810316 -13.810316 -1.2844655e-08 -6.7355219e-09 -1.6454354e-08 -1.534409e-08 -13.810316 0 Loop time of 39.4565 on 1 procs for 706 steps with 116 atoms 36.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8090757338 -13.8103158719 -13.8103158719 Force two-norm initial, final = 0.166314 3.22971e-09 Force max component initial, final = 0.158801 7.58303e-10 Final line search alpha, max atom move = 0.5 3.79151e-10 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.07 | 38.07 | 38.07 | 0.0 | 96.48 Neigh | 0.23102 | 0.23102 | 0.23102 | 0.0 | 0.59 Comm | 0.30256 | 0.30256 | 0.30256 | 0.0 | 0.77 Output | 0.024228 | 0.024228 | 0.024228 | 0.0 | 0.06 Modify | 0.032022 | 0.032022 | 0.032022 | 0.0 | 0.08 Other | | 0.7971 | | | 2.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137406 ave 137406 max 137406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137406 Ave neighs/atom = 1184.53 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 : 64995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64995 -13.797166 -13.797166 20.095554 6.5757379 -3.864976 57.575899 -13.797166 0 65000 -13.798077 -13.798077 -63.980816 -73.484196 -80.720808 -37.737444 -13.798077 0 65100 -13.798778 -13.798778 -0.03826468 -0.032069434 -0.086478112 0.0037535058 -13.798778 0 65200 -13.798781 -13.798781 0.029860554 0.013998023 0.053974124 0.021609515 -13.798781 0 65300 -13.798782 -13.798782 -0.099574452 -0.1116155 -0.13756025 -0.049547613 -13.798782 0 65400 -13.798782 -13.798782 0.0008969736 -0.0072458171 0.0028533587 0.0070833793 -13.798782 0 65500 -13.798782 -13.798782 -0.0010576558 -0.0024055614 -0.00099544024 0.00022803423 -13.798782 0 65600 -13.798782 -13.798782 0.0018531945 0.0068670231 0.00081216657 -0.0021196061 -13.798782 0 65700 -13.798782 -13.798782 -4.0029401e-06 -1.6299756e-06 -4.7472633e-06 -5.6315814e-06 -13.798782 0 65701 -13.798782 -13.798782 -4.0029401e-06 -1.6299756e-06 -4.7472633e-06 -5.6315814e-06 -13.798782 0 Loop time of 38.6885 on 1 procs for 706 steps with 116 atoms 37.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7971658358 -13.7987815743 -13.7987815743 Force two-norm initial, final = 0.191798 8.22866e-07 Force max component initial, final = 0.18616 1.77377e-07 Final line search alpha, max atom move = 0.5 8.86887e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.335 | 37.335 | 37.335 | 0.0 | 96.50 Neigh | 0.29334 | 0.29334 | 0.29334 | 0.0 | 0.76 Comm | 0.35529 | 0.35529 | 0.35529 | 0.0 | 0.92 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.00 Modify | 0.045351 | 0.045351 | 0.045351 | 0.0 | 0.12 Other | | 0.6592 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137168 ave 137168 max 137168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137168 Ave neighs/atom = 1182.48 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 : 65701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65701 -13.785445 -13.785445 20.635392 3.7983932 -2.2785894 60.386372 -13.785445 0 65800 -13.787133 -13.787133 -1.0768376 -0.40149472 -1.3368792 -1.492139 -13.787133 0 65900 -13.787146 -13.787146 0.20395617 0.11973325 0.63128272 -0.13914745 -13.787146 0 66000 -13.787151 -13.787151 0.10249693 0.6759535 -0.40200451 0.033541805 -13.787151 0 66100 -13.787158 -13.787158 0.30208135 0.092924186 0.70104101 0.11227886 -13.787158 0 66200 -13.787158 -13.787158 0.034140346 0.00081743623 0.020983603 0.080619998 -13.787158 0 66300 -13.787158 -13.787158 0.014293038 -0.0064525295 0.011123184 0.038208458 -13.787158 0 66400 -13.787159 -13.787159 0.0048369864 0.0091104603 0.0088321872 -0.0034316884 -13.787159 0 66500 -13.787159 -13.787159 0.00088307302 0.001980077 0.001111531 -0.00044238899 -13.787159 0 66600 -13.787159 -13.787159 0.00031238516 0.00049666009 0.00029624443 0.00014425097 -13.787159 0 66700 -13.787159 -13.787159 4.8463442e-05 6.4669509e-05 4.1893165e-05 3.8827652e-05 -13.787159 0 66758 -13.787159 -13.787159 6.2434884e-09 -5.9560512e-09 4.4325579e-08 -1.9639063e-08 -13.787159 0 Loop time of 53.9677 on 1 procs for 1057 steps with 116 atoms 41.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7854449485 -13.7871585194 -13.7871585194 Force two-norm initial, final = 0.199971 2.84861e-08 Force max component initial, final = 0.195362 7.66131e-09 Final line search alpha, max atom move = 0.5 3.83066e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.411 | 52.411 | 52.411 | 0.0 | 97.11 Neigh | 0.25407 | 0.25407 | 0.25407 | 0.0 | 0.47 Comm | 0.31426 | 0.31426 | 0.31426 | 0.0 | 0.58 Output | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.00 Modify | 0.027256 | 0.027256 | 0.027256 | 0.0 | 0.05 Other | | 0.9607 | | | 1.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136992 ave 136992 max 136992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136992 Ave neighs/atom = 1180.97 Neighbor list builds = 45 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66758 -13.774586 -13.774586 19.628484 1.413493 -1.2995273 58.771485 -13.774586 0 66800 -13.776107 -13.776107 -0.28181555 -1.0710157 0.038162381 0.18740668 -13.776107 0 66900 -13.776179 -13.776179 -0.12953865 -0.070225519 -0.23484455 -0.083545873 -13.776179 0 67000 -13.77618 -13.77618 0.007921795 0.11445088 -0.048656799 -0.042028699 -13.77618 0 67100 -13.77618 -13.77618 0.0026160785 -0.0019478631 0.098155799 -0.0883597 -13.77618 0 67200 -13.77618 -13.77618 0.0015996054 0.0022604165 -0.0010199869 0.0035583867 -13.77618 0 67300 -13.77618 -13.77618 -0.00089274432 -0.0010091458 -0.0053872969 0.0037182098 -13.77618 0 67400 -13.77618 -13.77618 -0.00024600577 -0.0001271969 -0.0002946457 -0.0003161747 -13.77618 0 67470 -13.77618 -13.77618 7.7496598e-06 7.6818923e-06 7.8195821e-06 7.7475049e-06 -13.77618 0 Loop time of 36.2726 on 1 procs for 712 steps with 116 atoms 41.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7745863705 -13.7761799573 -13.7761799573 Force two-norm initial, final = 0.194216 5.32748e-08 Force max component initial, final = 0.190259 2.53286e-08 Final line search alpha, max atom move = 0.5 1.26643e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.695 | 34.695 | 34.695 | 0.0 | 95.65 Neigh | 0.43834 | 0.43834 | 0.43834 | 0.0 | 1.21 Comm | 0.3791 | 0.3791 | 0.3791 | 0.0 | 1.05 Output | 0.005801 | 0.005801 | 0.005801 | 0.0 | 0.02 Modify | 0.028774 | 0.028774 | 0.028774 | 0.0 | 0.08 Other | | 0.7252 | | | 2.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136992 ave 136992 max 136992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136992 Ave neighs/atom = 1180.97 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 : 67470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67470 -13.764882 -13.764882 17.881076 -0.2341471 -0.64838264 54.525758 -13.764882 0 67500 -13.766142 -13.766142 0.40807106 -0.29600368 0.69979813 0.82041875 -13.766142 0 67600 -13.766239 -13.766239 0.40927036 0.75221164 0.68261696 -0.20701753 -13.766239 0 67700 -13.766241 -13.766241 -0.057163094 -0.13529399 -0.025282232 -0.010913065 -13.766241 0 67800 -13.766241 -13.766241 -0.083063741 0.097238338 -0.075909533 -0.27052003 -13.766241 0 67900 -13.766242 -13.766242 0.0014775214 0.0031893774 0.0010465192 0.00019666759 -13.766242 0 68000 -13.766242 -13.766242 0.00055903601 0.0011609739 0.00029970327 0.00021643082 -13.766242 0 68100 -13.766242 -13.766242 2.2866537e-05 -5.6034801e-06 4.0846563e-05 3.335653e-05 -13.766242 0 68176 -13.766242 -13.766242 -1.7688891e-09 -7.0753468e-08 -3.0630574e-07 3.7175254e-07 -13.766242 0 Loop time of 34.7007 on 1 procs for 706 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.76488219 -13.7662418334 -13.7662418334 Force two-norm initial, final = 0.180103 1.85958e-08 Force max component initial, final = 0.176626 3.48913e-09 Final line search alpha, max atom move = 0.5 1.74456e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.317 | 33.317 | 33.317 | 0.0 | 96.01 Neigh | 0.1297 | 0.1297 | 0.1297 | 0.0 | 0.37 Comm | 0.40886 | 0.40886 | 0.40886 | 0.0 | 1.18 Output | 0.02497 | 0.02497 | 0.02497 | 0.0 | 0.07 Modify | 0.003345 | 0.003345 | 0.003345 | 0.0 | 0.01 Other | | 0.8169 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136991 ave 136991 max 136991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136991 Ave neighs/atom = 1180.96 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 : 68176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68176 -13.75642 -13.75642 15.756899 -1.3248441 -0.27836761 48.873908 -13.75642 0 68200 -13.757397 -13.757397 1.2621356 -0.38457891 1.4457753 2.7252105 -13.757397 0 68300 -13.757508 -13.757508 0.82313192 0.89871529 0.59322984 0.97745065 -13.757508 0 68400 -13.75751 -13.75751 0.12805089 0.11842555 0.10269325 0.16303388 -13.75751 0 68500 -13.75751 -13.75751 0.01275541 -0.097377702 0.058138035 0.077505898 -13.75751 0 68600 -13.75751 -13.75751 0.018551367 -0.012291958 -0.031110032 0.09905609 -13.75751 0 68700 -13.75751 -13.75751 0.00083921054 -0.011181695 -0.0083994553 0.022098782 -13.75751 0 68800 -13.75751 -13.75751 4.4450897e-05 -0.0023565027 -0.0038753283 0.0063651837 -13.75751 0 68900 -13.75751 -13.75751 9.9390638e-05 -0.00011891293 -0.0013740567 0.0017911415 -13.75751 0 69000 -13.75751 -13.75751 -3.9184649e-05 -1.0532656e-05 -5.640193e-05 -5.061936e-05 -13.75751 0 69100 -13.75751 -13.75751 1.6716561e-06 4.3499452e-06 3.3078252e-06 -2.6428021e-06 -13.75751 0 69200 -13.75751 -13.75751 2.6548163e-08 -5.6228775e-09 2.2296377e-08 6.2970988e-08 -13.75751 0 69300 -13.75751 -13.75751 1.223777e-08 -2.3489775e-08 8.3224793e-09 5.1880606e-08 -13.75751 0 69400 -13.75751 -13.75751 3.4077664e-10 -9.1283864e-12 -3.7021678e-11 1.06848e-09 -13.75751 0 69488 -13.75751 -13.75751 -1.9955747e-10 -7.595595e-11 -3.2618947e-10 -1.9652699e-10 -13.75751 0 Loop time of 70.0814 on 1 procs for 1312 steps with 116 atoms 39.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7564199025 -13.7575100901 -13.7575100901 Force two-norm initial, final = 0.161481 1.28825e-12 Force max component initial, final = 0.158414 1.05779e-12 Final line search alpha, max atom move = 1 1.05779e-12 Iterations, force evaluations = 1312 2620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.79 | 67.79 | 67.79 | 0.0 | 96.73 Neigh | 0.26942 | 0.26942 | 0.26942 | 0.0 | 0.38 Comm | 0.80519 | 0.80519 | 0.80519 | 0.0 | 1.15 Output | 0.011878 | 0.011878 | 0.011878 | 0.0 | 0.02 Modify | 0.01788 | 0.01788 | 0.01788 | 0.0 | 0.03 Other | | 1.187 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136863 ave 136863 max 136863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136863 Ave neighs/atom = 1179.85 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 : 69488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69488 -13.749189 -13.749189 13.530788 -1.8926181 -0.093279122 42.57826 -13.749189 0 69500 -13.749857 -13.749857 -1.2798848 -1.2403622 -1.2233101 -1.3759822 -13.749857 0 69600 -13.750017 -13.750017 0.97167039 0.63616518 1.5640957 0.71475026 -13.750017 0 69700 -13.750019 -13.750019 0.097572264 0.0038582142 0.20299433 0.085864252 -13.750019 0 69800 -13.750019 -13.750019 0.088197242 -0.0064504004 0.19128289 0.07975924 -13.750019 0 69900 -13.75002 -13.75002 0.010726571 -0.029031591 0.052892703 0.0083186023 -13.75002 0 70000 -13.75002 -13.75002 -0.0030465437 -0.014687313 -0.020864381 0.026412063 -13.75002 0 70100 -13.75002 -13.75002 1.4319278e-06 2.4093262e-05 -4.5365543e-05 2.5568064e-05 -13.75002 0 70134 -13.75002 -13.75002 5.6069517e-06 2.8563366e-06 1.1185624e-05 2.7788948e-06 -13.75002 0 Loop time of 33.5279 on 1 procs for 646 steps with 116 atoms 42.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7491892106 -13.7500197351 -13.7500197351 Force two-norm initial, final = 0.140765 4.78097e-08 Force max component initial, final = 0.138084 3.62918e-08 Final line search alpha, max atom move = 1 3.62918e-08 Iterations, force evaluations = 646 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.065 | 32.065 | 32.065 | 0.0 | 95.64 Neigh | 0.32335 | 0.32335 | 0.32335 | 0.0 | 0.96 Comm | 0.4054 | 0.4054 | 0.4054 | 0.0 | 1.21 Output | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.00 Modify | 0.0030742 | 0.0030742 | 0.0030742 | 0.0 | 0.01 Other | | 0.7298 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136759 ave 136759 max 136759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136759 Ave neighs/atom = 1178.96 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 : 70134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70134 -13.743142 -13.743142 11.393837 -2.0402977 0.029912963 36.191895 -13.743142 0 70200 -13.743735 -13.743735 0.8742191 2.2462691 0.06620152 0.31018669 -13.743735 0 70300 -13.743744 -13.743744 -0.024494393 -0.043936463 -0.056876071 0.027329354 -13.743744 0 70400 -13.743744 -13.743744 -0.026266624 -0.042047972 -0.028373568 -0.0083783337 -13.743744 0 70500 -13.743744 -13.743744 0.0046287615 -0.045322246 0.080887742 -0.021679212 -13.743744 0 70600 -13.743744 -13.743744 0.0011788104 -0.010524198 -0.018896035 0.032956664 -13.743744 0 70700 -13.743744 -13.743744 -0.00024350304 0.017550267 -0.0097113821 -0.0085693945 -13.743744 0 70800 -13.743744 -13.743744 3.5564875e-05 -5.6297716e-05 0.00017730912 -1.4316782e-05 -13.743744 0 70840 -13.743744 -13.743744 -2.0081252e-07 -4.8328967e-07 -8.3815465e-08 -3.5332424e-08 -13.743744 0 Loop time of 35.4752 on 1 procs for 706 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7431422348 -13.7437443976 -13.7437443976 Force two-norm initial, final = 0.119715 8.31455e-08 Force max component initial, final = 0.117431 1.71027e-08 Final line search alpha, max atom move = 0.5 8.55134e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.96 | 33.96 | 33.96 | 0.0 | 95.73 Neigh | 0.20814 | 0.20814 | 0.20814 | 0.0 | 0.59 Comm | 0.46346 | 0.46346 | 0.46346 | 0.0 | 1.31 Output | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.00 Modify | 0.0032194 | 0.0032194 | 0.0032194 | 0.0 | 0.01 Other | | 0.84 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136823 ave 136823 max 136823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136823 Ave neighs/atom = 1179.51 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 : 70840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70840 -13.738213 -13.738213 9.1785886 -2.1008838 0.033264918 29.603385 -13.738213 0 70900 -13.738613 -13.738613 -0.53112689 -0.12220903 0.70202274 -2.1731944 -13.738613 0 71000 -13.738623 -13.738623 0.0015633379 -0.059723498 0.048428276 0.015985235 -13.738623 0 71100 -13.738623 -13.738623 0.013757031 0.061180717 0.010575491 -0.030485113 -13.738623 0 71200 -13.738623 -13.738623 0.15482639 0.26558713 0.15185228 0.047039756 -13.738623 0 71300 -13.738623 -13.738623 0.012018488 0.021203061 -0.00022824094 0.015080644 -13.738623 0 71400 -13.738623 -13.738623 0.0002446521 0.001067461 -0.00082020724 0.00048670252 -13.738623 0 71500 -13.738623 -13.738623 9.7058181e-06 4.8809682e-05 1.6576066e-06 -2.1349834e-05 -13.738623 0 71547 -13.738623 -13.738623 2.424703e-07 3.5270242e-07 1.4271091e-07 2.3199755e-07 -13.738623 0 Loop time of 33.1621 on 1 procs for 707 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7382129983 -13.7386234261 -13.7386234261 Force two-norm initial, final = 0.0980312 3.27344e-08 Force max component initial, final = 0.0960953 6.74638e-09 Final line search alpha, max atom move = 0.5 3.37319e-09 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.898 | 31.898 | 31.898 | 0.0 | 96.19 Neigh | 0.10155 | 0.10155 | 0.10155 | 0.0 | 0.31 Comm | 0.46642 | 0.46642 | 0.46642 | 0.0 | 1.41 Output | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.00 Modify | 0.0030117 | 0.0030117 | 0.0030117 | 0.0 | 0.01 Other | | 0.6925 | | | 2.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136781 ave 136781 max 136781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136781 Ave neighs/atom = 1179.15 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 : 71547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71547 -13.734333 -13.734333 7.1734263 -1.8623473 0.055316174 23.32731 -13.734333 0 71600 -13.734582 -13.734582 0.85968454 -0.071345476 0.2677302 2.3826689 -13.734582 0 71700 -13.734591 -13.734591 -0.10453317 0.0044762323 -0.33367959 0.015603851 -13.734591 0 71800 -13.734592 -13.734592 -0.039202949 -0.064469854 -0.058941532 0.0058025378 -13.734592 0 71900 -13.734592 -13.734592 -0.020929434 0.073885319 -0.17924163 0.042568013 -13.734592 0 72000 -13.734592 -13.734592 -0.00028731669 0.00016158955 -0.00038743242 -0.00063610721 -13.734592 0 72100 -13.734592 -13.734592 -0.00014812499 -0.0010383933 -0.001119535 0.0017135534 -13.734592 0 72200 -13.734592 -13.734592 3.6689718e-05 4.786011e-05 4.9909007e-05 1.2300038e-05 -13.734592 0 72258 -13.734592 -13.734592 1.3225973e-08 1.3414041e-06 -3.1734915e-07 -9.8437706e-07 -13.734592 0 Loop time of 34.15 on 1 procs for 711 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7343330061 -13.7345920965 -13.7345920965 Force two-norm initial, final = 0.0773089 2.43105e-08 Force max component initial, final = 0.0757501 5.56394e-09 Final line search alpha, max atom move = 0.5 2.78197e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.931 | 32.931 | 32.931 | 0.0 | 96.43 Neigh | 0.18936 | 0.18936 | 0.18936 | 0.0 | 0.55 Comm | 0.37037 | 0.37037 | 0.37037 | 0.0 | 1.08 Output | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.00 Modify | 0.0029712 | 0.0029712 | 0.0029712 | 0.0 | 0.01 Other | | 0.6557 | | | 1.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136781 ave 136781 max 136781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136781 Ave neighs/atom = 1179.15 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 : 72258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72258 -13.731446 -13.731446 5.3193699 -1.4554247 0.052899847 17.360634 -13.731446 0 72300 -13.731584 -13.731584 -0.41596126 -0.32276111 -0.66613137 -0.25899129 -13.731584 0 72400 -13.731592 -13.731592 0.0019042525 -0.040556922 -0.032784529 0.079054208 -13.731592 0 72500 -13.731592 -13.731592 -0.00048282867 0.0038149175 0.031255704 -0.036519107 -13.731592 0 72600 -13.731592 -13.731592 -0.001098923 0.019813646 -0.078337051 0.055226636 -13.731592 0 72700 -13.731592 -13.731592 0.0027268 0.0079660972 0.0013266493 -0.0011123466 -13.731592 0 72800 -13.731592 -13.731592 -0.0088086242 0.0019370637 -0.017216631 -0.011146305 -13.731592 0 72900 -13.731592 -13.731592 0.00015774363 0.00088461339 -0.00078918588 0.00037780337 -13.731592 0 72970 -13.731592 -13.731592 1.0969917e-06 7.4284451e-07 1.1954469e-06 1.3526836e-06 -13.731592 0 Loop time of 33.3827 on 1 procs for 712 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7314463434 -13.731591854 -13.731591854 Force two-norm initial, final = 0.0575558 1.22902e-07 Force max component initial, final = 0.0563911 2.45147e-08 Final line search alpha, max atom move = 0.5 1.22573e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.803 | 31.803 | 31.803 | 0.0 | 95.27 Neigh | 0.15508 | 0.15508 | 0.15508 | 0.0 | 0.46 Comm | 0.43807 | 0.43807 | 0.43807 | 0.0 | 1.31 Output | 0.019705 | 0.019705 | 0.019705 | 0.0 | 0.06 Modify | 0.020038 | 0.020038 | 0.020038 | 0.0 | 0.06 Other | | 0.9467 | | | 2.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136709 ave 136709 max 136709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136709 Ave neighs/atom = 1178.53 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 : 72970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72970 -13.729509 -13.729509 3.5582086 -1.0195278 0.061330771 11.632823 -13.729509 0 73000 -13.729568 -13.729568 -0.67952232 -0.14268107 0.025858737 -1.9217446 -13.729568 0 73100 -13.729575 -13.729575 0.044503522 0.16901071 -0.077858503 0.042358359 -13.729575 0 73200 -13.729576 -13.729576 0.010666688 -0.026777685 0.047669454 0.011108294 -13.729576 0 73300 -13.729576 -13.729576 0.0040209186 0.0003111682 -0.00040560716 0.012157195 -13.729576 0 73400 -13.729576 -13.729576 -0.0070491486 0.00196393 0.0093181475 -0.032429523 -13.729576 0 73500 -13.729576 -13.729576 0.0012261409 -0.00039676919 -0.0018709665 0.0059461584 -13.729576 0 73600 -13.729576 -13.729576 0.0018697986 0.00023076094 0.0016591142 0.0037195208 -13.729576 0 73700 -13.729576 -13.729576 -0.00075007445 -0.0027063217 1.112056e-05 0.00044497783 -13.729576 0 73800 -13.729576 -13.729576 -9.3735804e-05 -0.0006506554 -0.00014530216 0.00051475014 -13.729576 0 73900 -13.729576 -13.729576 -2.2692236e-07 -5.1164875e-06 -9.3087312e-06 1.3744452e-05 -13.729576 0 74000 -13.729576 -13.729576 1.2452491e-07 3.1190563e-07 -6.5515799e-07 7.168271e-07 -13.729576 0 74044 -13.729576 -13.729576 -6.1608231e-09 -1.365837e-09 3.0361667e-09 -2.0152799e-08 -13.729576 0 Loop time of 49.6783 on 1 procs for 1074 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.729509292 -13.7295755644 -13.7295755644 Force two-norm initial, final = 0.0385794 2.27477e-10 Force max component initial, final = 0.0377943 6.54755e-11 Final line search alpha, max atom move = 0.5 3.27377e-11 Iterations, force evaluations = 1074 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.156 | 48.156 | 48.156 | 0.0 | 96.94 Neigh | 0.017151 | 0.017151 | 0.017151 | 0.0 | 0.03 Comm | 0.48493 | 0.48493 | 0.48493 | 0.0 | 0.98 Output | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.00 Modify | 0.0044179 | 0.0044179 | 0.0044179 | 0.0 | 0.01 Other | | 1.015 | | | 2.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136709 ave 136709 max 136709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136709 Ave neighs/atom = 1178.53 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74044 -13.728492 -13.728492 1.8896193 -0.48404306 0.039208435 6.1136927 -13.728492 0 74100 -13.72851 -13.72851 0.06943425 0.062449723 0.064751979 0.081101047 -13.72851 0 74200 -13.728511 -13.728511 -0.0079739826 0.02601964 -0.017041937 -0.032899651 -13.728511 0 74300 -13.728511 -13.728511 -0.0042493481 -0.00037504662 -0.022335803 0.0099628052 -13.728511 0 74400 -13.728511 -13.728511 -0.00021356276 0.011791912 0.010685569 -0.023118169 -13.728511 0 74500 -13.728511 -13.728511 0.0041148792 0.0050566885 0.0051276613 0.0021602879 -13.728511 0 74600 -13.728511 -13.728511 0.00051084103 -0.00015842384 0.001550272 0.00014067495 -13.728511 0 74700 -13.728511 -13.728511 5.1674879e-05 -6.4881168e-06 -7.7187314e-05 0.00023870007 -13.728511 0 74800 -13.728511 -13.728511 -5.6323996e-05 -2.0376979e-05 -8.8998212e-06 -0.00013969519 -13.728511 0 74900 -13.728511 -13.728511 1.7564974e-06 2.9458408e-06 3.5432409e-06 -1.2195896e-06 -13.728511 0 75000 -13.728511 -13.728511 4.2967987e-07 3.7832222e-07 3.6449602e-07 5.4622135e-07 -13.728511 0 75100 -13.728511 -13.728511 1.8939573e-09 1.466708e-08 -1.0641113e-08 1.6559051e-09 -13.728511 0 75200 -13.728511 -13.728511 2.8105405e-09 4.249966e-10 5.4047155e-09 2.6019095e-09 -13.728511 0 75300 -13.728511 -13.728511 1.5515824e-09 2.4778809e-09 4.1682118e-10 1.7600452e-09 -13.728511 0 75400 -13.728511 -13.728511 1.913202e-10 2.8097122e-10 9.737306e-11 1.9561631e-10 -13.728511 0 75429 -13.728511 -13.728511 8.0677256e-11 5.6379267e-11 3.4026818e-11 1.5162568e-10 -13.728511 0 Loop time of 62.1983 on 1 procs for 1385 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 = -13.7284920349 -13.7285105958 -13.7285105958 Force two-norm initial, final = 0.0202615 5.52486e-13 Force max component initial, final = 0.019866 4.92699e-13 Final line search alpha, max atom move = 1 4.92699e-13 Iterations, force evaluations = 1385 2767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.971 | 59.971 | 59.971 | 0.0 | 96.42 Neigh | 0.037741 | 0.037741 | 0.037741 | 0.0 | 0.06 Comm | 0.71397 | 0.71397 | 0.71397 | 0.0 | 1.15 Output | 0.010756 | 0.010756 | 0.010756 | 0.0 | 0.02 Modify | 0.032785 | 0.032785 | 0.032785 | 0.0 | 0.05 Other | | 1.432 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136749 ave 136749 max 136749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136749 Ave neighs/atom = 1178.87 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75429 -13.728378 -13.728378 0.22579906 -0.079659615 0.0078205454 0.74923624 -13.728378 0 75500 -13.728378 -13.728378 -0.01042883 -0.015154051 -0.063898239 0.047765799 -13.728378 0 75600 -13.728378 -13.728378 -0.00041822322 0.00036954896 0.0020461907 -0.0036704093 -13.728378 0 75700 -13.728378 -13.728378 0.00010938303 -0.00044276623 -3.1166993e-06 0.00077403203 -13.728378 0 75800 -13.728378 -13.728378 0.00018630587 0.00040995575 -4.2490914e-05 0.00019145277 -13.728378 0 75900 -13.728378 -13.728378 3.6866106e-06 6.3942741e-07 7.7706486e-06 2.6497557e-06 -13.728378 0 76000 -13.728378 -13.728378 1.3093035e-07 1.9726935e-07 1.2839115e-07 6.7130533e-08 -13.728378 0 76100 -13.728378 -13.728378 9.9849424e-12 2.6521899e-11 -5.5065221e-11 5.849815e-11 -13.728378 0 Loop time of 29.3314 on 1 procs for 671 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 = -13.728378172 -13.7283784561 -13.7283784561 Force two-norm initial, final = 0.0024893 3.29388e-13 Force max component initial, final = 0.00243479 1.90101e-13 Final line search alpha, max atom move = 1 1.90101e-13 Iterations, force evaluations = 671 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.373 | 28.373 | 28.373 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3026 | 0.3026 | 0.3026 | 0.0 | 1.03 Output | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.00 Modify | 0.018193 | 0.018193 | 0.018193 | 0.0 | 0.06 Other | | 0.6371 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136679 ave 136679 max 136679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136679 Ave neighs/atom = 1178.27 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76100 -13.729166 -13.729166 -1.3613444 0.40176084 -0.040737599 -4.4450565 -13.729166 0 76200 -13.729176 -13.729176 -0.010509233 -0.013937529 -0.027541114 0.0099509434 -13.729176 0 76300 -13.729176 -13.729176 -0.011985075 -0.014576916 -0.018908232 -0.0024700791 -13.729176 0 76400 -13.729176 -13.729176 -0.00016325499 -0.0020034637 0.0026501612 -0.0011364625 -13.729176 0 76500 -13.729176 -13.729176 0.00088515731 0.0015529713 -6.9935941e-05 0.0011724365 -13.729176 0 76600 -13.729176 -13.729176 -0.00045913182 0.00057663109 -0.00096739902 -0.00098662752 -13.729176 0 76700 -13.729176 -13.729176 1.8592849e-05 -0.00016402409 3.554936e-05 0.00018425328 -13.729176 0 76800 -13.729176 -13.729176 1.6476044e-05 -2.7801314e-05 8.1609747e-05 -4.3803013e-06 -13.729176 0 76806 -13.729176 -13.729176 -2.382584e-08 -2.4391599e-07 -1.2767057e-07 3.0010903e-07 -13.729176 0 Loop time of 33.0202 on 1 procs for 706 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7291661569 -13.7291763882 -13.7291763882 Force two-norm initial, final = 0.0147474 2.99888e-08 Force max component initial, final = 0.0144452 5.23819e-09 Final line search alpha, max atom move = 0.5 2.61909e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.857 | 31.857 | 31.857 | 0.0 | 96.48 Neigh | 0.065965 | 0.065965 | 0.065965 | 0.0 | 0.20 Comm | 0.36752 | 0.36752 | 0.36752 | 0.0 | 1.11 Output | 0.011467 | 0.011467 | 0.011467 | 0.0 | 0.03 Modify | 0.024028 | 0.024028 | 0.024028 | 0.0 | 0.07 Other | | 0.6942 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136735 ave 136735 max 136735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136735 Ave neighs/atom = 1178.75 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76806 -13.730871 -13.730871 -2.8980283 0.89150682 -0.081521276 -9.5040706 -13.730871 0 76900 -13.730919 -13.730919 -0.071993686 -0.20983828 -0.11506761 0.10892483 -13.730919 0 77000 -13.730919 -13.730919 0.0080291467 0.020267023 0.028197227 -0.02437681 -13.730919 0 77100 -13.730919 -13.730919 -0.0020424912 -0.00061827879 -0.0056395274 0.00013033276 -13.730919 0 77200 -13.730919 -13.730919 -0.00086539789 -0.0030491585 0.0018735412 -0.0014205763 -13.730919 0 77300 -13.730919 -13.730919 -1.8773434e-05 8.6928032e-05 -0.0001063804 -3.6867933e-05 -13.730919 0 77400 -13.730919 -13.730919 -5.3240162e-08 -1.2312675e-06 2.4600317e-06 -1.3884846e-06 -13.730919 0 77500 -13.730919 -13.730919 6.547995e-08 5.7668557e-08 1.2936699e-07 9.4043055e-09 -13.730919 0 Loop time of 32.0737 on 1 procs for 694 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 = -13.7308713918 -13.7309191885 -13.7309191885 Force two-norm initial, final = 0.0315422 4.63422e-10 Force max component initial, final = 0.0308837 4.20333e-10 Final line search alpha, max atom move = 1 4.20333e-10 Iterations, force evaluations = 694 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.148 | 31.148 | 31.148 | 0.0 | 97.12 Neigh | 0.019291 | 0.019291 | 0.019291 | 0.0 | 0.06 Comm | 0.30813 | 0.30813 | 0.30813 | 0.0 | 0.96 Output | 0.014821 | 0.014821 | 0.014821 | 0.0 | 0.05 Modify | 0.0087111 | 0.0087111 | 0.0087111 | 0.0 | 0.03 Other | | 0.5744 | | | 1.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136679 ave 136679 max 136679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136679 Ave neighs/atom = 1178.27 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 : 77500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77500 -13.733521 -13.733521 -4.4999666 1.2249797 -0.12699234 -14.597887 -13.733521 0 77600 -13.73363 -13.73363 0.17742812 0.13014451 0.54572766 -0.1435878 -13.73363 0 77700 -13.733633 -13.733633 0.22714549 0.37426688 0.35092625 -0.043756659 -13.733633 0 77800 -13.733634 -13.733634 -0.17267815 -0.21576931 -0.13875934 -0.1635058 -13.733634 0 77900 -13.733635 -13.733635 0.0078944914 0.0098949791 0.01135047 0.0024380255 -13.733635 0 78000 -13.733635 -13.733635 0.0025224372 0.0046149512 0.0037216339 -0.00076927351 -13.733635 0 78100 -13.733635 -13.733635 0.00051288879 0.00036174002 0.00048943761 0.00068748873 -13.733635 0 78200 -13.733635 -13.733635 0.00021668468 0.00023786103 -6.4477475e-05 0.00047667049 -13.733635 0 78300 -13.733635 -13.733635 -0.00014720867 -0.00041488205 -8.7202389e-05 6.0458441e-05 -13.733635 0 78400 -13.733635 -13.733635 0.00027470158 0.00039608325 3.6717548e-05 0.00039130394 -13.733635 0 78500 -13.733635 -13.733635 -4.8779108e-05 1.7579989e-05 -8.4590489e-05 -7.9326824e-05 -13.733635 0 78572 -13.733635 -13.733635 1.3169962e-07 -1.1559797e-05 -5.8576858e-06 1.7812581e-05 -13.733635 0 Loop time of 44.7358 on 1 procs for 1072 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7335209823 -13.7336346773 -13.7336346773 Force two-norm initial, final = 0.0483938 8.0234e-08 Force max component initial, final = 0.0474301 5.78746e-08 Final line search alpha, max atom move = 0.5 2.89373e-08 Iterations, force evaluations = 1072 2139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.48 | 43.48 | 43.48 | 0.0 | 97.19 Neigh | 0.052374 | 0.052374 | 0.052374 | 0.0 | 0.12 Comm | 0.35256 | 0.35256 | 0.35256 | 0.0 | 0.79 Output | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.00 Modify | 0.0033989 | 0.0033989 | 0.0033989 | 0.0 | 0.01 Other | | 0.8461 | | | 1.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136727 ave 136727 max 136727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136727 Ave neighs/atom = 1178.68 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 : 78572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78572 -13.737159 -13.737159 -6.0326999 1.5252736 -0.11591312 -19.50746 -13.737159 0 78600 -13.737348 -13.737348 0.25359085 0.3321958 0.14966688 0.27890987 -13.737348 0 78700 -13.737366 -13.737366 0.14507866 0.26419626 0.34328771 -0.172248 -13.737366 0 78800 -13.737367 -13.737367 0.0014147196 0.014172745 -0.043384005 0.033455418 -13.737367 0 78900 -13.737367 -13.737367 -0.012683991 0.016113373 -0.036393518 -0.017771829 -13.737367 0 79000 -13.737367 -13.737367 6.922571e-05 8.9355752e-05 -1.6359248e-05 0.00013468063 -13.737367 0 79100 -13.737367 -13.737367 9.7917353e-08 2.7719174e-07 -1.6319558e-07 1.797559e-07 -13.737367 0 79200 -13.737367 -13.737367 1.4522441e-09 2.2713659e-09 1.2097409e-09 8.756256e-10 -13.737367 0 79265 -13.737367 -13.737367 -2.9889313e-11 -2.6429902e-12 -4.7369104e-11 -3.9655844e-11 -13.737367 0 Loop time of 25.335 on 1 procs for 693 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 = -13.7371585513 -13.7373665919 -13.7373665919 Force two-norm initial, final = 0.0646415 3.55588e-13 Force max component initial, final = 0.063369 1.53838e-13 Final line search alpha, max atom move = 1 1.53838e-13 Iterations, force evaluations = 693 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.564 | 24.564 | 24.564 | 0.0 | 96.96 Neigh | 0.11734 | 0.11734 | 0.11734 | 0.0 | 0.46 Comm | 0.27974 | 0.27974 | 0.27974 | 0.0 | 1.10 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0021346 | 0.0021346 | 0.0021346 | 0.0 | 0.01 Other | | 0.3716 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136759 ave 136759 max 136759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136759 Ave neighs/atom = 1178.96 Neighbor list builds = 23 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79265 -13.741837 -13.741837 -7.6058195 1.6998135 -0.10050984 -24.416762 -13.741837 0 79300 -13.742139 -13.742139 -0.48676139 -1.0456687 -0.79639347 0.38177804 -13.742139 0 79400 -13.742169 -13.742169 0.025928981 -0.10098046 0.023678633 0.15508877 -13.742169 0 79500 -13.74217 -13.74217 -0.061087902 -0.059118419 -0.085397768 -0.038747518 -13.74217 0 79600 -13.74217 -13.74217 0.058977265 0.13250502 0.0078732722 0.0365535 -13.74217 0 79700 -13.74217 -13.74217 0.0020678591 0.0015120523 0.00084497292 0.003846552 -13.74217 0 79800 -13.74217 -13.74217 -0.0013854521 0.00011524343 0.00042246131 -0.0046940609 -13.74217 0 79900 -13.74217 -13.74217 0.00053068462 -0.00041057993 -0.00031953645 0.0023221703 -13.74217 0 79976 -13.74217 -13.74217 -1.3973239e-07 -1.044966e-05 4.4215166e-06 5.6089459e-06 -13.74217 0 Loop time of 24.7481 on 1 procs for 711 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7418372556 -13.7421697248 -13.7421697248 Force two-norm initial, final = 0.0808524 1.00289e-07 Force max component initial, final = 0.0792949 3.39232e-08 Final line search alpha, max atom move = 0.5 1.69616e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.908 | 23.908 | 23.908 | 0.0 | 96.61 Neigh | 0.10235 | 0.10235 | 0.10235 | 0.0 | 0.41 Comm | 0.31568 | 0.31568 | 0.31568 | 0.0 | 1.28 Output | 0.0069146 | 0.0069146 | 0.0069146 | 0.0 | 0.03 Modify | 0.019491 | 0.019491 | 0.019491 | 0.0 | 0.08 Other | | 0.3954 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136755 ave 136755 max 136755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136755 Ave neighs/atom = 1178.92 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 : 79976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79976 -13.747619 -13.747619 -9.2154782 1.720321 -0.10651152 -29.260244 -13.747619 0 80000 -13.748055 -13.748055 -0.66724014 -1.0795793 0.76107263 -1.6832137 -13.748055 0 80100 -13.7481 -13.7481 -0.4056407 0.63301196 -1.2177705 -0.63216357 -13.7481 0 80200 -13.748102 -13.748102 0.021975412 0.19256423 0.077585524 -0.20422351 -13.748102 0 80300 -13.748105 -13.748105 0.061237133 -0.23317315 -0.1608889 0.57777345 -13.748105 0 80400 -13.748107 -13.748107 -0.025641582 -0.016691348 -0.015038775 -0.045194622 -13.748107 0 80500 -13.748107 -13.748107 0.0064325758 0.0088052136 0.00024051006 0.010252004 -13.748107 0 80600 -13.748107 -13.748107 -0.00083118445 -0.003157775 8.3503383e-05 0.00058071829 -13.748107 0 80682 -13.748107 -13.748107 -1.7109594e-07 4.5445546e-08 -2.6465732e-07 -2.9407604e-07 -13.748107 0 Loop time of 25.1133 on 1 procs for 706 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7476193313 -13.7481071376 -13.7481071376 Force two-norm initial, final = 0.096817 6.65193e-08 Force max component initial, final = 0.0949919 1.21001e-08 Final line search alpha, max atom move = 0.5 6.05004e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.408 | 24.408 | 24.408 | 0.0 | 97.19 Neigh | 0.14161 | 0.14161 | 0.14161 | 0.0 | 0.56 Comm | 0.14121 | 0.14121 | 0.14121 | 0.0 | 0.56 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.00192 | 0.00192 | 0.00192 | 0.0 | 0.01 Other | | 0.4202 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136841 ave 136841 max 136841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136841 Ave neighs/atom = 1179.66 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 : 80682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80682 -13.75457 -13.75457 -10.837272 1.5086187 -0.032326531 -33.988108 -13.75457 0 80700 -13.755141 -13.755141 -0.031347574 1.6685737 -0.33607148 -1.426545 -13.755141 0 80800 -13.755228 -13.755228 0.60305759 1.0671792 0.8580721 -0.11607854 -13.755228 0 80900 -13.755239 -13.755239 -0.047201005 0.25939834 -0.31371974 -0.08728162 -13.755239 0 81000 -13.755241 -13.755241 -0.20602898 -0.24306188 -0.47985734 0.1048323 -13.755241 0 81100 -13.755243 -13.755243 -0.017922043 -0.0055142075 -0.026211585 -0.022040335 -13.755243 0 81200 -13.755243 -13.755243 0.046077696 0.10807686 0.064942934 -0.03478671 -13.755243 0 81300 -13.755243 -13.755243 -0.0045666283 -0.0038283524 -0.0050479137 -0.0048236187 -13.755243 0 81388 -13.755243 -13.755243 -1.4304054e-06 -3.1692748e-06 -5.2661479e-07 -5.9532676e-07 -13.755243 0 Loop time of 25.9113 on 1 procs for 706 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7545702506 -13.7552428962 -13.7552428962 Force two-norm initial, final = 0.112368 3.25612e-07 Force max component initial, final = 0.110295 6.96089e-08 Final line search alpha, max atom move = 0.5 3.48045e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.077 | 25.077 | 25.077 | 0.0 | 96.78 Neigh | 0.18965 | 0.18965 | 0.18965 | 0.0 | 0.73 Comm | 0.2036 | 0.2036 | 0.2036 | 0.0 | 0.79 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.00 Modify | 0.0018911 | 0.0018911 | 0.0018911 | 0.0 | 0.01 Other | | 0.4387 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136857 ave 136857 max 136857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136857 Ave neighs/atom = 1179.8 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 : 81388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81388 -13.762736 -13.762736 -12.39627 1.1442488 0.095779125 -38.428838 -13.762736 0 81400 -13.763444 -13.763444 -0.3598468 0.10345205 -0.91486085 -0.2681316 -13.763444 0 81500 -13.763615 -13.763615 -0.032370684 0.0070974631 -0.05641898 -0.047790535 -13.763615 0 81600 -13.763617 -13.763617 -0.019426712 -0.033518805 -0.035340951 0.010579621 -13.763617 0 81700 -13.763617 -13.763617 -0.00027799085 0.0055776574 -0.002517942 -0.0038936879 -13.763617 0 81756 -13.763617 -13.763617 8.7726632e-06 2.1591244e-05 -4.0944026e-06 8.8211484e-06 -13.763617 0 Loop time of 11.3891 on 1 procs for 368 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7627355264 -13.7636166474 -13.7636166474 Force two-norm initial, final = 0.126976 1.4843e-06 Force max component initial, final = 0.124646 3.97885e-07 Final line search alpha, max atom move = 0.5 1.98942e-07 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.023 | 11.023 | 11.023 | 0.0 | 96.78 Neigh | 0.093549 | 0.093549 | 0.093549 | 0.0 | 0.82 Comm | 0.12096 | 0.12096 | 0.12096 | 0.0 | 1.06 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.01 Other | | 0.1505 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136959 ave 136959 max 136959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136959 Ave neighs/atom = 1180.68 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 : 81756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81756 -13.772116 -13.772116 -13.87863 0.41532976 0.32496713 -42.376186 -13.772116 0 81800 -13.773158 -13.773158 0.25029228 -0.040771365 0.40637193 0.38527627 -13.773158 0 81900 -13.773215 -13.773215 -0.34089443 -0.62374734 -0.5355339 0.13659796 -13.773215 0 82000 -13.773216 -13.773216 -0.017971694 0.076994358 -0.057381225 -0.073528214 -13.773216 0 82100 -13.773216 -13.773216 0.0012195943 -0.0037239154 0.0058633536 0.0015193446 -13.773216 0 82200 -13.773216 -13.773216 0.015087053 0.027491803 0.012438612 0.0053307455 -13.773216 0 82300 -13.773216 -13.773216 0.00071866688 0.0030929331 0.00025697461 -0.001193907 -13.773216 0 82400 -13.773216 -13.773216 -0.00021648324 0.0011988727 -0.00050377841 -0.001344544 -13.773216 0 82436 -13.773216 -13.773216 -0.00045072814 -0.00097323304 -0.00032665133 -5.2300039e-05 -13.773216 0 Loop time of 20.9824 on 1 procs for 680 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 = -13.7721164901 -13.7732158222 -13.7732158222 Force two-norm initial, final = 0.139966 3.34165e-06 Force max component initial, final = 0.137375 3.15286e-06 Final line search alpha, max atom move = 1 3.15286e-06 Iterations, force evaluations = 680 1357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.387 | 20.387 | 20.387 | 0.0 | 97.16 Neigh | 0.18476 | 0.18476 | 0.18476 | 0.0 | 0.88 Comm | 0.13938 | 0.13938 | 0.13938 | 0.0 | 0.66 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.0016472 | 0.0016472 | 0.0016472 | 0.0 | 0.01 Other | | 0.2689 | | | 1.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137124 ave 137124 max 137124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137124 Ave neighs/atom = 1182.1 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 : 82436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82436 -13.782619 -13.782619 -15.167845 -0.71248096 0.73858699 -45.529642 -13.782619 0 82500 -13.783861 -13.783861 1.6650933 3.0411835 1.4905483 0.46354799 -13.783861 0 82600 -13.783917 -13.783917 -0.5128533 -0.41906853 -0.33469965 -0.78479173 -13.783917 0 82700 -13.783918 -13.783918 -0.045572284 -0.2186539 0.012427845 0.069509204 -13.783918 0 82800 -13.783918 -13.783918 0.053622636 0.081113447 0.16298085 -0.083226386 -13.783918 0 82900 -13.783918 -13.783918 -0.025115263 -0.023502822 0.0069716825 -0.05881465 -13.783918 0 83000 -13.783918 -13.783918 -0.0065137695 0.017238806 -0.0059069888 -0.030873126 -13.783918 0 83100 -13.783918 -13.783918 -0.00077889329 0.00046623342 -0.00040104841 -0.0024018649 -13.783918 0 83200 -13.783918 -13.783918 7.4712211e-05 8.5045886e-05 5.9786998e-05 7.9303748e-05 -13.783918 0 83300 -13.783918 -13.783918 2.5807275e-06 -1.6170978e-06 3.2975686e-06 6.0617116e-06 -13.783918 0 83400 -13.783918 -13.783918 8.2074823e-06 5.734696e-06 1.0459439e-05 8.4283123e-06 -13.783918 0 83493 -13.783918 -13.783918 3.4258388e-09 2.6819694e-09 3.5873461e-09 4.0082008e-09 -13.783918 0 Loop time of 36.842 on 1 procs for 1057 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7826192531 -13.7839184766 -13.7839184766 Force two-norm initial, final = 0.150398 5.07968e-10 Force max component initial, final = 0.14751 1.05907e-10 Final line search alpha, max atom move = 0.5 5.29535e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.719 | 35.719 | 35.719 | 0.0 | 96.95 Neigh | 0.19348 | 0.19348 | 0.19348 | 0.0 | 0.53 Comm | 0.2962 | 0.2962 | 0.2962 | 0.0 | 0.80 Output | 0.013341 | 0.013341 | 0.013341 | 0.0 | 0.04 Modify | 0.0037978 | 0.0037978 | 0.0037978 | 0.0 | 0.01 Other | | 0.6159 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137124 ave 137124 max 137124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137124 Ave neighs/atom = 1182.1 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 : 83493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83493 -13.793979 -13.793979 -15.963801 -2.2700782 1.4486799 -47.070004 -13.793979 0 83500 -13.794926 -13.794926 -0.83371981 -2.0610568 -2.27533 1.8352274 -13.794926 0 83600 -13.795391 -13.795391 0.2263949 0.26185992 -0.75662086 1.1739456 -13.795391 0 83700 -13.795398 -13.795398 0.14218811 -0.17089175 0.60056449 -0.0031084032 -13.795398 0 83800 -13.795402 -13.795402 0.41478429 -0.07139334 0.48055284 0.83519338 -13.795402 0 83900 -13.795406 -13.795406 0.0096495385 0.14858384 -0.12076296 0.0011277355 -13.795406 0 84000 -13.795406 -13.795406 -0.061233749 -0.029695183 -0.058029966 -0.095976096 -13.795406 0 84100 -13.795406 -13.795406 0.00034864853 0.044024617 -0.028012872 -0.014965799 -13.795406 0 84200 -13.795406 -13.795406 0.0012014582 0.066672359 -0.04285323 -0.020214754 -13.795406 0 84300 -13.795406 -13.795406 0.0026589307 -0.00091384764 0.0018742254 0.0070164145 -13.795406 0 84400 -13.795406 -13.795406 0.0019332619 -0.00020787137 0.0011209135 0.0048867434 -13.795406 0 84500 -13.795406 -13.795406 0.00058387097 -0.00010587938 0.00021174479 0.0016457475 -13.795406 0 84560 -13.795406 -13.795406 1.2827031e-07 -1.7767722e-06 3.9412266e-06 -1.7796435e-06 -13.795406 0 Loop time of 33.788 on 1 procs for 1067 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7939787683 -13.7954063813 -13.7954063813 Force two-norm initial, final = 0.155706 2.90269e-07 Force max component initial, final = 0.152405 5.81988e-08 Final line search alpha, max atom move = 0.5 2.90994e-08 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.922 | 32.922 | 32.922 | 0.0 | 97.44 Neigh | 0.13854 | 0.13854 | 0.13854 | 0.0 | 0.41 Comm | 0.18405 | 0.18405 | 0.18405 | 0.0 | 0.54 Output | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.00 Modify | 0.0023444 | 0.0023444 | 0.0023444 | 0.0 | 0.01 Other | | 0.5411 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137252 ave 137252 max 137252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137252 Ave neighs/atom = 1183.21 Neighbor list builds = 45 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84560 -13.805646 -13.805646 -16.082203 -4.4249359 2.5495669 -46.37124 -13.805646 0 84600 -13.806961 -13.806961 4.9499941 5.2692249 1.5980728 7.9826844 -13.806961 0 84700 -13.807054 -13.807054 -0.17617785 0.12908241 -0.42444306 -0.23317291 -13.807054 0 84800 -13.807055 -13.807055 -0.079994846 -0.013772698 -0.10776748 -0.11844436 -13.807055 0 84900 -13.807055 -13.807055 -0.026592222 -0.021350128 -0.024561709 -0.03386483 -13.807055 0 85000 -13.807056 -13.807056 -0.006032253 0.0095628906 -0.011542917 -0.016116732 -13.807056 0 85100 -13.807056 -13.807056 -0.011148303 -0.0019923831 -0.011159626 -0.020292902 -13.807056 0 85200 -13.807056 -13.807056 -0.0059530199 -0.0042083571 -0.0078643853 -0.0057863172 -13.807056 0 85300 -13.807056 -13.807056 -6.0650911e-05 9.8333133e-05 0.00020488802 -0.00048517389 -13.807056 0 85400 -13.807056 -13.807056 -4.5114216e-06 1.6255737e-07 5.9788897e-07 -1.4294711e-05 -13.807056 0 85500 -13.807056 -13.807056 -6.4710852e-10 5.3237943e-10 5.3345583e-10 -3.0071608e-09 -13.807056 0 85598 -13.807056 -13.807056 2.7711175e-10 2.9683058e-10 -2.0190408e-10 7.3640876e-10 -13.807056 0 Loop time of 33.6741 on 1 procs for 1038 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8056457609 -13.8070559562 -13.8070559562 Force two-norm initial, final = 0.154046 2.79762e-12 Force max component initial, final = 0.150047 2.38309e-12 Final line search alpha, max atom move = 1 2.38309e-12 Iterations, force evaluations = 1038 2073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.745 | 32.745 | 32.745 | 0.0 | 97.24 Neigh | 0.18652 | 0.18652 | 0.18652 | 0.0 | 0.55 Comm | 0.17625 | 0.17625 | 0.17625 | 0.0 | 0.52 Output | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.00 Modify | 0.0027444 | 0.0027444 | 0.0027444 | 0.0 | 0.01 Other | | 0.5631 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137470 ave 137470 max 137470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137470 Ave neighs/atom = 1185.09 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 : 85598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85598 -13.816671 -13.816671 -14.836737 -6.7034166 4.2213651 -42.02816 -13.816671 0 85600 -13.816723 -13.816723 -4.241949 -5.6667618 -6.1851714 -0.87391367 -13.816723 0 85700 -13.817826 -13.817826 -0.38130418 -0.35001054 -1.8361261 1.0422241 -13.817826 0 85800 -13.817847 -13.817847 -0.0029027137 -0.11056081 0.19180778 -0.089955112 -13.817847 0 85900 -13.817848 -13.817848 0.11830121 0.066608411 0.11254867 0.17574655 -13.817848 0 86000 -13.817848 -13.817848 0.021439717 0.0032977737 -0.0091331198 0.070154498 -13.817848 0 86100 -13.817848 -13.817848 0.0089404924 0.012631244 0.012883289 0.0013069434 -13.817848 0 86200 -13.817848 -13.817848 -0.0018469837 -0.0028008512 -0.0034894185 0.00074931874 -13.817848 0 86210 -13.817848 -13.817848 -0.00052131588 -0.00033235006 -0.00027963479 -0.0009519628 -13.817848 0 Loop time of 19.5265 on 1 procs for 612 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8166707993 -13.8178478977 -13.8178478977 Force two-norm initial, final = 0.141186 4.01596e-06 Force max component initial, final = 0.13591 3.07883e-06 Final line search alpha, max atom move = 1 3.07883e-06 Iterations, force evaluations = 612 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.967 | 18.967 | 18.967 | 0.0 | 97.13 Neigh | 0.13919 | 0.13919 | 0.13919 | 0.0 | 0.71 Comm | 0.1457 | 0.1457 | 0.1457 | 0.0 | 0.75 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.0015948 | 0.0015948 | 0.0015948 | 0.0 | 0.01 Other | | 0.273 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137758 ave 137758 max 137758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137758 Ave neighs/atom = 1187.57 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 : 86210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86210 -13.825732 -13.825732 -12.068856 -9.1509542 6.4043713 -33.459986 -13.825732 0 86300 -13.826458 -13.826458 1.0785373 1.4269916 0.47481221 1.3338082 -13.826458 0 86400 -13.826477 -13.826477 0.058458902 0.091646038 0.061943929 0.02178674 -13.826477 0 86500 -13.826477 -13.826477 -0.001651153 -0.018439328 0.013489898 -4.0290632e-06 -13.826477 0 86600 -13.826477 -13.826477 0.0074043898 0.016616432 0.010546976 -0.0049502388 -13.826477 0 86700 -13.826477 -13.826477 -0.024589505 -0.016010017 -0.029227089 -0.028531408 -13.826477 0 86800 -13.826477 -13.826477 0.0073471586 -0.0046724443 0.014924462 0.011789458 -13.826477 0 86900 -13.826477 -13.826477 0.0014342789 -0.00077501332 0.010065939 -0.0049880893 -13.826477 0 87000 -13.826477 -13.826477 -0.00049112614 -0.00071297237 -0.0017877199 0.0010273138 -13.826477 0 87016 -13.826477 -13.826477 -0.00011652199 7.2811192e-05 -0.00024592019 -0.00017645697 -13.826477 0 Loop time of 23.7443 on 1 procs for 806 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8257317529 -13.8264770766 -13.8264770766 Force two-norm initial, final = 0.116296 1.38264e-06 Force max component initial, final = 0.108145 7.94383e-07 Final line search alpha, max atom move = 1 7.94383e-07 Iterations, force evaluations = 806 1609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.095 | 23.095 | 23.095 | 0.0 | 97.27 Neigh | 0.13938 | 0.13938 | 0.13938 | 0.0 | 0.59 Comm | 0.15938 | 0.15938 | 0.15938 | 0.0 | 0.67 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.00 Modify | 0.0020461 | 0.0020461 | 0.0020461 | 0.0 | 0.01 Other | | 0.3479 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137686 ave 137686 max 137686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137686 Ave neighs/atom = 1186.95 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 : 87016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87016 -13.831487 -13.831487 -7.5993402 -11.032772 8.9148956 -20.680144 -13.831487 0 87100 -13.831766 -13.831766 0.050415436 0.36306664 -0.21550622 0.0036858868 -13.831766 0 87200 -13.83177 -13.83177 0.13315553 0.23820267 -0.042718907 0.20398284 -13.83177 0 87300 -13.831771 -13.831771 -0.025312101 -0.26730815 0.12897186 0.062399993 -13.831771 0 87400 -13.831772 -13.831772 -0.023968887 -0.0090446639 -0.011742638 -0.05111936 -13.831772 0 87500 -13.831772 -13.831772 -0.004486175 -0.003895578 0.0050750193 -0.014637966 -13.831772 0 87600 -13.831772 -13.831772 -0.0010493118 0.0054480119 -0.0024494332 -0.006146514 -13.831772 0 87700 -13.831772 -13.831772 6.7629445e-05 0.00012559544 0.00058728334 -0.00050999045 -13.831772 0 87800 -13.831772 -13.831772 8.4381309e-06 -9.9221869e-06 7.2403303e-06 2.7996249e-05 -13.831772 0 87900 -13.831772 -13.831772 1.6423645e-06 -1.4333637e-06 -1.4154975e-05 2.0515433e-05 -13.831772 0 88000 -13.831772 -13.831772 -4.6945424e-07 -2.5635784e-06 -4.8930181e-06 6.0482338e-06 -13.831772 0 88073 -13.831772 -13.831772 -2.1706628e-09 1.8803437e-08 2.1247628e-09 -2.7440188e-08 -13.831772 0 Loop time of 37.2057 on 1 procs for 1057 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8314865745 -13.8317722334 -13.8317722334 Force two-norm initial, final = 0.0822866 2.43656e-09 Force max component initial, final = 0.0668126 5.64366e-10 Final line search alpha, max atom move = 0.5 2.82183e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.311 | 36.311 | 36.311 | 0.0 | 97.60 Neigh | 0.070733 | 0.070733 | 0.070733 | 0.0 | 0.19 Comm | 0.26812 | 0.26812 | 0.26812 | 0.0 | 0.72 Output | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.00 Modify | 0.0028782 | 0.0028782 | 0.0028782 | 0.0 | 0.01 Other | | 0.5519 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137737 ave 137737 max 137737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137737 Ave neighs/atom = 1187.39 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 : 88073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88073 -13.833269 -13.833269 -2.2665509 -11.879927 11.151587 -6.0713127 -13.833269 0 88100 -13.833301 -13.833301 0.049122457 0.024578862 0.2027125 -0.079923987 -13.833301 0 88200 -13.833303 -13.833303 -0.013521714 -0.014401875 -0.020223067 -0.005940198 -13.833303 0 88300 -13.833303 -13.833303 -0.020859557 0.034826842 -0.03740469 -0.060000822 -13.833303 0 88400 -13.833303 -13.833303 -0.0080548315 -0.0086229143 -0.0030912095 -0.012450371 -13.833303 0 88500 -13.833303 -13.833303 0.0010091119 0.0013713978 0.00033382431 0.0013221137 -13.833303 0 88600 -13.833303 -13.833303 -3.5951334e-05 -8.2676607e-05 9.4722811e-05 -0.00011990021 -13.833303 0 88700 -13.833303 -13.833303 -3.5609132e-05 -4.1594062e-05 -3.1870205e-05 -3.336313e-05 -13.833303 0 88800 -13.833303 -13.833303 -3.4064312e-07 -2.1970882e-07 -8.7797432e-08 -7.1442312e-07 -13.833303 0 88900 -13.833303 -13.833303 1.3937163e-08 9.7045846e-09 6.2089405e-09 2.5897964e-08 -13.833303 0 88921 -13.833303 -13.833303 7.036414e-10 -4.1613588e-10 -1.649965e-09 4.1770251e-09 -13.833303 0 Loop time of 27.4082 on 1 procs for 848 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 = -13.8332694786 -13.8333025975 -13.8333025975 Force two-norm initial, final = 0.0563248 1.77369e-11 Force max component initial, final = 0.0383721 1.34921e-11 Final line search alpha, max atom move = 1 1.34921e-11 Iterations, force evaluations = 848 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.73 | 26.73 | 26.73 | 0.0 | 97.53 Neigh | 0.039621 | 0.039621 | 0.039621 | 0.0 | 0.14 Comm | 0.18453 | 0.18453 | 0.18453 | 0.0 | 0.67 Output | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.00 Modify | 0.0020227 | 0.0020227 | 0.0020227 | 0.0 | 0.01 Other | | 0.4508 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137926 ave 137926 max 137926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137926 Ave neighs/atom = 1189.02 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 : 88921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88921 -13.831634 -13.831634 2.5233579 0.47569456 0.34343714 6.7509419 -13.831634 0 89000 -13.831662 -13.831662 0.015047418 -0.0025609892 -0.00013769199 0.047840936 -13.831662 0 89100 -13.831662 -13.831662 -0.03581956 -0.010313149 -0.047528038 -0.049617493 -13.831662 0 89200 -13.831662 -13.831662 -0.0045543732 -0.017836934 -0.00062965174 0.0048034664 -13.831662 0 89300 -13.831662 -13.831662 -0.0038744083 0.0038811795 -0.012893883 -0.0026105214 -13.831662 0 89400 -13.831662 -13.831662 -0.000581044 -0.0020329536 0.00068731011 -0.00039748853 -13.831662 0 89500 -13.831662 -13.831662 -6.2699442e-05 9.0176321e-05 -0.00025206758 -2.6207064e-05 -13.831662 0 89600 -13.831662 -13.831662 -3.823006e-06 -1.5701363e-05 1.9418996e-06 2.2904455e-06 -13.831662 0 89700 -13.831662 -13.831662 2.9995115e-07 2.3411425e-07 1.2025564e-07 5.4548355e-07 -13.831662 0 89800 -13.831662 -13.831662 2.9377018e-08 3.8986661e-08 8.4167387e-08 -3.5022994e-08 -13.831662 0 89900 -13.831662 -13.831662 -1.9065849e-08 -1.7432633e-08 -3.0470227e-09 -3.6717891e-08 -13.831662 0 90000 -13.831662 -13.831662 -5.680865e-10 -1.876603e-09 -5.2757165e-09 5.44806e-09 -13.831662 0 90100 -13.831662 -13.831662 -4.9908338e-10 -8.3474428e-10 5.2536082e-11 -7.1504194e-10 -13.831662 0 90160 -13.831662 -13.831662 -9.4880587e-11 -7.4960436e-11 -1.4708019e-10 -6.2601136e-11 -13.831662 0 Loop time of 35.7412 on 1 procs for 1239 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8316339344 -13.8316617047 -13.8316617047 Force two-norm initial, final = 0.0223938 5.93863e-13 Force max component initial, final = 0.021804 4.75078e-13 Final line search alpha, max atom move = 1 4.75078e-13 Iterations, force evaluations = 1239 2475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.899 | 34.899 | 34.899 | 0.0 | 97.64 Neigh | 0.028017 | 0.028017 | 0.028017 | 0.0 | 0.08 Comm | 0.21942 | 0.21942 | 0.21942 | 0.0 | 0.61 Output | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.00 Modify | 0.0026691 | 0.0026691 | 0.0026691 | 0.0 | 0.01 Other | | 0.5918 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137742 ave 137742 max 137742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137742 Ave neighs/atom = 1187.43 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90160 -13.829532 -13.829532 3.213843 -11.120961 12.045134 8.7173561 -13.829532 0 90200 -13.829583 -13.829583 0.70342478 0.75742306 -0.097484399 1.4503357 -13.829583 0 90300 -13.829587 -13.829587 0.032808495 0.072787466 0.32396831 -0.29833029 -13.829587 0 90400 -13.829587 -13.829587 -0.0018046567 0.012081571 0.0038886168 -0.021384158 -13.829587 0 90500 -13.829587 -13.829587 -0.0017916701 -0.0014795372 0.00098052214 -0.0048759953 -13.829587 0 90600 -13.829587 -13.829587 -0.00030596144 -0.00091587928 0.00042608369 -0.00042808872 -13.829587 0 90700 -13.829587 -13.829587 1.3254517e-05 5.9275156e-05 -2.8288753e-05 8.7771479e-06 -13.829587 0 90800 -13.829587 -13.829587 6.0633345e-05 -9.1882293e-05 0.00015179341 0.00012198892 -13.829587 0 90900 -13.829587 -13.829587 -3.325013e-06 -5.7303761e-06 -2.20431e-06 -2.040353e-06 -13.829587 0 91000 -13.829587 -13.829587 2.8690467e-07 3.9857068e-07 1.5567321e-06 -1.0945888e-06 -13.829587 0 91100 -13.829587 -13.829587 2.0759697e-07 2.8778582e-07 -8.3472331e-07 1.1697284e-06 -13.829587 0 91157 -13.829587 -13.829587 2.2892524e-08 3.5832887e-08 -3.0759823e-08 6.3604506e-08 -13.829587 0 Loop time of 30.1104 on 1 procs for 997 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8295323203 -13.8295871346 -13.8295871346 Force two-norm initial, final = 0.0602833 3.19447e-10 Force max component initial, final = 0.0389059 2.05436e-10 Final line search alpha, max atom move = 1 2.05436e-10 Iterations, force evaluations = 997 1989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.441 | 29.441 | 29.441 | 0.0 | 97.78 Neigh | 0.02626 | 0.02626 | 0.02626 | 0.0 | 0.09 Comm | 0.18779 | 0.18779 | 0.18779 | 0.0 | 0.62 Output | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.00 Modify | 0.0021415 | 0.0021415 | 0.0021415 | 0.0 | 0.01 Other | | 0.4524 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137718 ave 137718 max 137718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137718 Ave neighs/atom = 1187.22 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 : 91157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91157 -13.825405 -13.825405 6.3689374 -9.9114291 11.956321 17.06192 -13.825405 0 91200 -13.825569 -13.825569 0.18042417 0.12093927 0.43833689 -0.018003657 -13.825569 0 91300 -13.825581 -13.825581 0.012964819 0.0027545726 0.011556909 0.024582976 -13.825581 0 91400 -13.825581 -13.825581 0.0013015175 -0.0045062773 0.0050111704 0.0033996592 -13.825581 0 91500 -13.825581 -13.825581 0.00040272052 -0.00039508259 0.0010173653 0.00058587887 -13.825581 0 91527 -13.825581 -13.825581 3.3381017e-07 -3.4027686e-07 -2.3198776e-05 2.4540484e-05 -13.825581 0 Loop time of 12.8473 on 1 procs for 370 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8254050257 -13.8255809339 -13.8255809339 Force two-norm initial, final = 0.0754762 1.48428e-07 Force max component initial, final = 0.0551153 7.92689e-08 Final line search alpha, max atom move = 0.5 3.96345e-08 Iterations, force evaluations = 370 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.608 | 12.608 | 12.608 | 0.0 | 98.13 Neigh | 0.038821 | 0.038821 | 0.038821 | 0.0 | 0.30 Comm | 0.056819 | 0.056819 | 0.056819 | 0.0 | 0.44 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.01 Other | | 0.1431 | | | 1.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137710 ave 137710 max 137710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137710 Ave neighs/atom = 1187.16 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 : 91527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91527 -13.820556 -13.820556 7.7281192 -8.3227471 10.880372 20.626733 -13.820556 0 91600 -13.820798 -13.820798 0.055643994 0.27291025 -0.010593959 -0.095384313 -13.820798 0 91700 -13.820802 -13.820802 0.16896381 0.11997258 0.22848384 0.158435 -13.820802 0 91800 -13.820802 -13.820802 -0.0098736644 -0.013583277 -0.014509245 -0.0015284714 -13.820802 0 91900 -13.820802 -13.820802 -0.0083901057 -0.016360703 -0.011943088 0.0031334736 -13.820802 0 92000 -13.820802 -13.820802 -0.0022416311 0.00051748748 -0.0020398209 -0.0052025599 -13.820802 0 92100 -13.820802 -13.820802 1.6578713e-05 2.6959685e-05 2.8631412e-05 -5.8549564e-06 -13.820802 0 92200 -13.820802 -13.820802 -6.1989998e-08 -2.6668438e-07 -8.7670995e-07 9.5742434e-07 -13.820802 0 92248 -13.820802 -13.820802 -1.5656076e-09 -5.4882648e-08 5.2847849e-08 -2.6620236e-09 -13.820802 0 Loop time of 23.1893 on 1 procs for 721 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8205564172 -13.8208021659 -13.8208021659 Force two-norm initial, final = 0.0812736 5.10165e-10 Force max component initial, final = 0.0666429 1.77393e-10 Final line search alpha, max atom move = 0.5 8.86965e-11 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.559 | 22.559 | 22.559 | 0.0 | 97.28 Neigh | 0.052576 | 0.052576 | 0.052576 | 0.0 | 0.23 Comm | 0.18567 | 0.18567 | 0.18567 | 0.0 | 0.80 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.0016818 | 0.0016818 | 0.0016818 | 0.0 | 0.01 Other | | 0.3904 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137670 ave 137670 max 137670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137670 Ave neighs/atom = 1186.81 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 : 92248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92248 -13.815879 -13.815879 7.6388837 -6.6852336 9.1938444 20.40804 -13.815879 0 92300 -13.816106 -13.816106 -0.2938094 -0.12551893 -0.97653578 0.2206265 -13.816106 0 92400 -13.816114 -13.816114 0.089780377 0.13711352 0.059698924 0.072528684 -13.816114 0 92500 -13.816114 -13.816114 -0.052991948 -0.096479738 -0.040603665 -0.021892441 -13.816114 0 92600 -13.816114 -13.816114 8.5312139e-05 -0.00038659727 -6.5455592e-05 0.00070798928 -13.816114 0 92700 -13.816114 -13.816114 0.00051112542 0.00056186822 0.0005647707 0.00040673733 -13.816114 0 92800 -13.816114 -13.816114 -0.00038870499 -0.00029176899 0.00075582078 -0.0016301668 -13.816114 0 92900 -13.816114 -13.816114 -1.6270124e-05 -5.3201041e-05 -2.1274116e-06 6.5180797e-06 -13.816114 0 93000 -13.816114 -13.816114 4.0947772e-06 5.2980809e-06 3.0515322e-06 3.9347185e-06 -13.816114 0 93100 -13.816114 -13.816114 -3.0604606e-07 5.5526632e-07 -5.6400808e-07 -9.0939643e-07 -13.816114 0 93200 -13.816114 -13.816114 -2.9528313e-07 -4.1788188e-07 -5.2445686e-07 5.6489348e-08 -13.816114 0 93232 -13.816114 -13.816114 -7.1417305e-09 1.1978748e-08 -7.8700217e-09 -2.5533918e-08 -13.816114 0 Loop time of 24.8202 on 1 procs for 984 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 = -13.8158785214 -13.816114368 -13.816114368 Force two-norm initial, final = 0.0767919 9.85051e-11 Force max component initial, final = 0.0659512 8.25121e-11 Final line search alpha, max atom move = 1 8.25121e-11 Iterations, force evaluations = 984 1965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.21 | 24.21 | 24.21 | 0.0 | 97.54 Neigh | 0.090333 | 0.090333 | 0.090333 | 0.0 | 0.36 Comm | 0.13739 | 0.13739 | 0.13739 | 0.0 | 0.55 Output | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.00 Modify | 0.0020037 | 0.0020037 | 0.0020037 | 0.0 | 0.01 Other | | 0.3802 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137511 ave 137511 max 137511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137511 Ave neighs/atom = 1185.44 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 : 93232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93232 -13.81189 -13.81189 6.6286254 -5.0346631 7.234732 17.685807 -13.81189 0 93300 -13.812061 -13.812061 0.39196072 0.36593644 1.3162018 -0.50625604 -13.812061 0 93400 -13.812066 -13.812066 0.057313168 0.016936778 0.13784207 0.01716066 -13.812066 0 93500 -13.812066 -13.812066 0.072441973 -0.11617065 0.091628219 0.24186835 -13.812066 0 93600 -13.812066 -13.812066 -0.0070152106 -0.008195651 0.01173108 -0.024581061 -13.812066 0 93700 -13.812066 -13.812066 0.00040913385 -0.0077374276 0.0052098666 0.0037549625 -13.812066 0 93800 -13.812066 -13.812066 6.6475141e-05 6.9985403e-05 -0.00023283231 0.00036227233 -13.812066 0 93900 -13.812066 -13.812066 -4.5922317e-06 -8.8453293e-07 -6.4442614e-06 -6.4479009e-06 -13.812066 0 94000 -13.812066 -13.812066 1.4839348e-06 1.3816757e-06 1.3577408e-06 1.712388e-06 -13.812066 0 94010 -13.812066 -13.812066 3.3478793e-07 1.1437142e-06 8.0540391e-07 -9.4475435e-07 -13.812066 0 Loop time of 23.951 on 1 procs for 778 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8118901417 -13.8120660085 -13.8120660085 Force two-norm initial, final = 0.0650105 6.71557e-09 Force max component initial, final = 0.057167 3.69797e-09 Final line search alpha, max atom move = 0.5 1.84899e-09 Iterations, force evaluations = 778 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.352 | 23.352 | 23.352 | 0.0 | 97.50 Neigh | 0.077598 | 0.077598 | 0.077598 | 0.0 | 0.32 Comm | 0.13325 | 0.13325 | 0.13325 | 0.0 | 0.56 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.00 Modify | 0.0018263 | 0.0018263 | 0.0018263 | 0.0 | 0.01 Other | | 0.3863 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137343 ave 137343 max 137343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137343 Ave neighs/atom = 1183.99 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 : 94010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94010 -13.80887 -13.80887 5.0870089 -3.4923641 5.2164325 13.536958 -13.80887 0 94100 -13.808969 -13.808969 -0.31229906 -0.68339749 -0.14503056 -0.10846914 -13.808969 0 94200 -13.808972 -13.808972 -0.31456164 -0.15066337 0.2154476 -1.0084691 -13.808972 0 94300 -13.808973 -13.808973 0.087029827 0.17165936 0.10270463 -0.013274516 -13.808973 0 94400 -13.808973 -13.808973 0.036098252 0.043786178 0.049065696 0.015442883 -13.808973 0 94500 -13.808973 -13.808973 -0.0264082 -0.040118514 -0.033145805 -0.0059602818 -13.808973 0 94600 -13.808973 -13.808973 0.0026247585 0.0041273963 0.0040064856 -0.00025960643 -13.808973 0 94700 -13.808973 -13.808973 -0.00086037433 -0.002269923 -0.0015791327 0.0012679327 -13.808973 0 94717 -13.808973 -13.808973 0.00018089432 0.0001792921 0.00018340103 0.00017998984 -13.808973 0 Loop time of 31.9735 on 1 procs for 707 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8088703493 -13.8089732251 -13.8089732251 Force two-norm initial, final = 0.0491104 1.5413e-06 Force max component initial, final = 0.0437652 5.93015e-07 Final line search alpha, max atom move = 0.5 2.96508e-07 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.186 | 31.186 | 31.186 | 0.0 | 97.54 Neigh | 0.042361 | 0.042361 | 0.042361 | 0.0 | 0.13 Comm | 0.30535 | 0.30535 | 0.30535 | 0.0 | 0.96 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.00 Modify | 0.0016496 | 0.0016496 | 0.0016496 | 0.0 | 0.01 Other | | 0.4378 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137255 ave 137255 max 137255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137255 Ave neighs/atom = 1183.23 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 : 94717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94717 -13.806958 -13.806958 3.2132704 -2.1430464 3.1940797 8.5887779 -13.806958 0 94800 -13.806999 -13.806999 -0.12324066 -0.2702666 -0.16710151 0.067646124 -13.806999 0 94900 -13.807 -13.807 -0.015038833 0.045514149 -0.11378053 0.02314988 -13.807 0 95000 -13.807 -13.807 -0.069795437 0.010137872 -0.018497916 -0.20102627 -13.807 0 95100 -13.807 -13.807 -0.0060307943 -0.014389819 -0.017592267 0.013889703 -13.807 0 95200 -13.807 -13.807 0.0089672066 0.010712121 0.015239425 0.00095007302 -13.807 0 95300 -13.807 -13.807 -0.00060099899 -0.0004135543 -0.00031942765 -0.001070015 -13.807 0 95400 -13.807 -13.807 5.744239e-05 -0.00018505573 -0.00015639884 0.00051378174 -13.807 0 95500 -13.807 -13.807 -2.942585e-08 -3.5251713e-06 5.1031644e-06 -1.6662707e-06 -13.807 0 95600 -13.807 -13.807 -2.0166089e-08 -3.5382973e-08 -1.9789571e-07 1.7278042e-07 -13.807 0 95700 -13.807 -13.807 -2.3106003e-09 1.8382298e-08 -4.8497865e-08 2.3183766e-08 -13.807 0 95800 -13.807 -13.807 9.1490626e-10 3.3332701e-09 4.6159953e-10 -1.0501508e-09 -13.807 0 95900 -13.807 -13.807 8.4804494e-10 -1.0706473e-10 1.7999233e-09 8.5127624e-10 -13.807 0 96000 -13.807 -13.807 -2.1347559e-10 -3.706041e-10 -1.3798636e-10 -1.3183631e-10 -13.807 0 96048 -13.807 -13.807 -7.9926894e-11 -8.4591125e-11 -9.534795e-11 -5.9841607e-11 -13.807 0 Loop time of 51.7128 on 1 procs for 1331 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 = -13.8069584809 -13.8070002826 -13.8070002826 Force two-norm initial, final = 0.0309802 4.86606e-13 Force max component initial, final = 0.0277721 3.08337e-13 Final line search alpha, max atom move = 1 3.08337e-13 Iterations, force evaluations = 1331 2657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.452 | 50.452 | 50.452 | 0.0 | 97.56 Neigh | 0.085436 | 0.085436 | 0.085436 | 0.0 | 0.17 Comm | 0.30981 | 0.30981 | 0.30981 | 0.0 | 0.60 Output | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.00 Modify | 0.0029697 | 0.0029697 | 0.0029697 | 0.0 | 0.01 Other | | 0.8618 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137335 ave 137335 max 137335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137335 Ave neighs/atom = 1183.92 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 : 96048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96048 -13.80622 -13.80622 1.265386 -0.80726079 1.2458581 3.3575607 -13.80622 0 96100 -13.806226 -13.806226 0.061379537 0.053164322 0.051860262 0.079114026 -13.806226 0 96200 -13.806226 -13.806226 -0.0077154238 -0.015919784 -0.00040325255 -0.006823235 -13.806226 0 96300 -13.806226 -13.806226 -0.0041782099 -0.014034475 0.009622257 -0.0081224122 -13.806226 0 96400 -13.806226 -13.806226 -4.4738122e-06 -9.1325724e-07 1.5156198e-05 -2.7664378e-05 -13.806226 0 96416 -13.806226 -13.806226 5.2089382e-06 3.1425002e-06 1.4571355e-05 -2.0870406e-06 -13.806226 0 Loop time of 13.9292 on 1 procs for 368 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.806220026 -13.8062264622 -13.8062264622 Force two-norm initial, final = 0.0120856 1.95936e-07 Force max component initial, final = 0.0108579 4.71234e-08 Final line search alpha, max atom move = 0.5 2.35617e-08 Iterations, force evaluations = 368 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.661 | 13.661 | 13.661 | 0.0 | 98.07 Neigh | 0.024794 | 0.024794 | 0.024794 | 0.0 | 0.18 Comm | 0.096728 | 0.096728 | 0.096728 | 0.0 | 0.69 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.00 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.01 Other | | 0.146 | | | 1.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137349 ave 137349 max 137349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137349 Ave neighs/atom = 1184.04 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96416 -13.806675 -13.806675 -0.68318008 0.47752516 -0.65844524 -1.8686202 -13.806675 0 96500 -13.806677 -13.806677 -0.010026495 0.03966261 -0.013666745 -0.056075351 -13.806677 0 96600 -13.806677 -13.806677 0.0014219146 -0.00050242648 0.0020088178 0.0027593526 -13.806677 0 96700 -13.806677 -13.806677 -0.0022876168 -0.0033411396 -0.001949421 -0.0015722899 -13.806677 0 96771 -13.806677 -13.806677 -1.4424062e-06 -1.2322783e-06 -2.2841427e-06 -8.1079761e-07 -13.806677 0 Loop time of 13.474 on 1 procs for 355 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8066749166 -13.8066770241 -13.8066770241 Force two-norm initial, final = 0.00671444 3.18264e-07 Force max component initial, final = 0.0060431 8.01674e-08 Final line search alpha, max atom move = 0.5 4.00837e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.108 | 13.108 | 13.108 | 0.0 | 97.28 Neigh | 0.004555 | 0.004555 | 0.004555 | 0.0 | 0.03 Comm | 0.095239 | 0.095239 | 0.095239 | 0.0 | 0.71 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.01 Other | | 0.2652 | | | 1.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137397 ave 137397 max 137397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137397 Ave neighs/atom = 1184.46 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96771 -13.808309 -13.808309 -2.5625887 1.7403372 -2.5257399 -6.9023635 -13.808309 0 96800 -13.808336 -13.808336 -0.32056342 0.92102198 -1.3524133 -0.53029895 -13.808336 0 96900 -13.808338 -13.808338 -0.023108096 0.0013628241 -0.062661975 -0.0080251368 -13.808338 0 97000 -13.808338 -13.808338 0.00092850869 0.011800054 -0.0097688326 0.00075430483 -13.808338 0 97100 -13.808338 -13.808338 -0.007383541 -0.0042598814 -0.0079004591 -0.0099902824 -13.808338 0 97200 -13.808338 -13.808338 0.0019575475 0.00092641801 0.0016962089 0.0032500157 -13.808338 0 97300 -13.808338 -13.808338 -0.0016008963 -0.0023630146 -0.0025858821 0.00014620779 -13.808338 0 97400 -13.808338 -13.808338 0.00017860461 0.00027063025 0.00031755055 -5.2366958e-05 -13.808338 0 97500 -13.808338 -13.808338 0.00044492969 -0.00016447526 0.0013775389 0.00012172543 -13.808338 0 97529 -13.808338 -13.808338 -8.579332e-07 4.1444883e-06 -3.6186227e-06 -3.0996653e-06 -13.808338 0 Loop time of 28.9711 on 1 procs for 758 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8083090535 -13.8083377231 -13.8083377231 Force two-norm initial, final = 0.0248738 2.02753e-07 Force max component initial, final = 0.0223217 4.98008e-08 Final line search alpha, max atom move = 0.5 2.49004e-08 Iterations, force evaluations = 758 1513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.163 | 28.163 | 28.163 | 0.0 | 97.21 Neigh | 0.040371 | 0.040371 | 0.040371 | 0.0 | 0.14 Comm | 0.25145 | 0.25145 | 0.25145 | 0.0 | 0.87 Output | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.00 Modify | 0.0016553 | 0.0016553 | 0.0016553 | 0.0 | 0.01 Other | | 0.5138 | | | 1.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137309 ave 137309 max 137309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137309 Ave neighs/atom = 1183.7 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 : 97529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97529 -13.811066 -13.811066 -4.2682942 3.0947772 -4.3372358 -11.562424 -13.811066 0 97600 -13.811147 -13.811147 -0.084929905 0.31012393 -0.24168469 -0.32322895 -13.811147 0 97700 -13.811148 -13.811148 -0.020660816 -0.026912137 -0.0017612043 -0.033309107 -13.811148 0 97800 -13.811148 -13.811148 -0.034974615 -0.018302265 -0.044835501 -0.041786078 -13.811148 0 97900 -13.811148 -13.811148 -2.7492589e-05 -0.00038634357 0.00037099759 -6.7131793e-05 -13.811148 0 97931 -13.811148 -13.811148 -0.00014534386 -0.00015399989 -0.00011307039 -0.00016896128 -13.811148 0 Loop time of 17.5674 on 1 procs for 402 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8110664235 -13.81114767 -13.81114767 Force two-norm initial, final = 0.0419084 9.36281e-07 Force max component initial, final = 0.0373888 5.46374e-07 Final line search alpha, max atom move = 0.5 2.73187e-07 Iterations, force evaluations = 402 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.167 | 17.167 | 17.167 | 0.0 | 97.72 Neigh | 0.034833 | 0.034833 | 0.034833 | 0.0 | 0.20 Comm | 0.062495 | 0.062495 | 0.062495 | 0.0 | 0.36 Output | 0.013648 | 0.013648 | 0.013648 | 0.0 | 0.08 Modify | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.01 Other | | 0.2882 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137301 ave 137301 max 137301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137301 Ave neighs/atom = 1183.63 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 : 97931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97931 -13.814822 -13.814822 -5.7317027 4.3254271 -6.0850925 -15.435443 -13.814822 0 98000 -13.814967 -13.814967 0.13276579 0.57868107 -0.64965672 0.46927303 -13.814967 0 98100 -13.814969 -13.814969 0.017416505 0.10039299 0.057879352 -0.10602283 -13.814969 0 98200 -13.81497 -13.81497 -0.0095695459 0.012941949 -0.016661366 -0.02498922 -13.81497 0 98300 -13.814971 -13.814971 -0.010544812 -0.0051931366 -0.006908466 -0.019532835 -13.814971 0 98400 -13.814971 -13.814971 0.0041090649 0.0018057784 0.00082247765 0.0096989386 -13.814971 0 98500 -13.814971 -13.814971 -2.0494709e-05 0.00025396013 0.00060032547 -0.00091576973 -13.814971 0 98600 -13.814971 -13.814971 -2.457165e-05 -3.3760862e-05 -5.5584016e-05 1.5629927e-05 -13.814971 0 98642 -13.814971 -13.814971 -1.0044461e-08 1.2895889e-06 5.2259828e-07 -1.8423205e-06 -13.814971 0 Loop time of 29.6077 on 1 procs for 711 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8148221852 -13.8149705189 -13.8149705189 Force two-norm initial, final = 0.0564299 1.41434e-08 Force max component initial, final = 0.0499056 5.95677e-09 Final line search alpha, max atom move = 0.5 2.97838e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.807 | 28.807 | 28.807 | 0.0 | 97.30 Neigh | 0.10326 | 0.10326 | 0.10326 | 0.0 | 0.35 Comm | 0.22213 | 0.22213 | 0.22213 | 0.0 | 0.75 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.00 Modify | 0.024402 | 0.024402 | 0.024402 | 0.0 | 0.08 Other | | 0.4505 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137341 ave 137341 max 137341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137341 Ave neighs/atom = 1183.97 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 : 98642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98642 -13.819328 -13.819328 -6.8043906 5.6409926 -7.8297824 -18.224382 -13.819328 0 98700 -13.819529 -13.819529 -0.27414226 -0.34929662 -0.26728658 -0.20584359 -13.819529 0 98800 -13.819533 -13.819533 -0.26665954 -0.42451838 -0.22611615 -0.1493441 -13.819533 0 98900 -13.819534 -13.819534 -0.1297158 -0.10226655 -0.19456603 -0.092314808 -13.819534 0 99000 -13.819536 -13.819536 0.045839398 0.059594213 0.036401534 0.041522447 -13.819536 0 99100 -13.819538 -13.819538 -0.00014430842 -1.2930573e-05 0.00019868574 -0.00061868042 -13.819538 0 99200 -13.819538 -13.819538 9.0615299e-07 8.1894838e-07 -1.2165463e-05 1.4064974e-05 -13.819538 0 99300 -13.819538 -13.819538 8.0085281e-09 3.0638749e-07 1.3987542e-06 -1.6811161e-06 -13.819538 0 99400 -13.819538 -13.819538 5.6312814e-07 2.7477698e-08 4.3188424e-07 1.2300225e-06 -13.819538 0 99500 -13.819538 -13.819538 3.2363153e-07 2.5645328e-07 4.8336081e-07 2.3108049e-07 -13.819538 0 99600 -13.819538 -13.819538 1.4639117e-07 2.1649618e-07 4.4603202e-07 -2.2335471e-07 -13.819538 0 99699 -13.819538 -13.819538 -1.1641528e-10 8.3698909e-10 -8.941061e-10 -2.9212882e-10 -13.819538 0 Loop time of 43.4134 on 1 procs for 1057 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8193279297 -13.8195378994 -13.8195378994 Force two-norm initial, final = 0.0678185 1.92534e-10 Force max component initial, final = 0.0589116 4.32926e-11 Final line search alpha, max atom move = 0.5 2.16463e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.319 | 42.319 | 42.319 | 0.0 | 97.48 Neigh | 0.13555 | 0.13555 | 0.13555 | 0.0 | 0.31 Comm | 0.2947 | 0.2947 | 0.2947 | 0.0 | 0.68 Output | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.00 Modify | 0.0024791 | 0.0024791 | 0.0024791 | 0.0 | 0.01 Other | | 0.6613 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137389 ave 137389 max 137389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137389 Ave neighs/atom = 1184.39 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 : 99699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99699 -13.824138 -13.824138 -7.1326677 7.1632565 -9.4325533 -19.128706 -13.824138 0 99700 -13.824151 -13.824151 3.5510541 7.6973017 1.7081557 1.2477049 -13.824151 0 99800 -13.824371 -13.824371 0.03500988 0.17929368 -0.12510098 0.050836941 -13.824371 0 99900 -13.824372 -13.824372 0.05716374 0.071744697 0.13141935 -0.031672826 -13.824372 0 100000 -13.824373 -13.824373 0.014729813 -0.032967858 0.076882919 0.00027437831 -13.824373 0 100100 -13.824373 -13.824373 -0.0037112381 0.0074293062 -0.016281017 -0.0022820036 -13.824373 0 100200 -13.824373 -13.824373 -0.007052949 0.0012565536 -0.041146009 0.018730608 -13.824373 0 100300 -13.824373 -13.824373 -0.0021836156 -0.0072416187 -0.0056620703 0.0063528422 -13.824373 0 100400 -13.824373 -13.824373 -0.00014953961 -0.00074853862 -0.0001657287 0.00046564851 -13.824373 0 100500 -13.824373 -13.824373 0.0001388466 0.00033051227 0.00059104512 -0.00050501758 -13.824373 0 100600 -13.824373 -13.824373 0.00026567727 0.00022399108 0.00032980469 0.00024323603 -13.824373 0 100700 -13.824373 -13.824373 3.9061616e-05 5.4743343e-05 -5.6352065e-05 0.00011879357 -13.824373 0 100800 -13.824373 -13.824373 2.2918468e-06 2.3684763e-06 1.987234e-06 2.5198302e-06 -13.824373 0 100900 -13.824373 -13.824373 4.2716208e-06 6.126591e-06 2.5781852e-06 4.1100863e-06 -13.824373 0 101000 -13.824373 -13.824373 9.4840795e-07 7.719302e-07 1.0984982e-06 9.7479546e-07 -13.824373 0 101100 -13.824373 -13.824373 2.5905253e-06 -1.5044244e-06 3.9600089e-06 5.3159915e-06 -13.824373 0 101107 -13.824373 -13.824373 -1.402168e-09 -1.8049628e-06 1.8165117e-06 -1.5755396e-08 -13.824373 0 Loop time of 58.7252 on 1 procs for 1408 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.824138231 -13.824373176 -13.824373176 Force two-norm initial, final = 0.0738912 1.03194e-08 Force max component initial, final = 0.0618211 5.87001e-09 Final line search alpha, max atom move = 0.5 2.93501e-09 Iterations, force evaluations = 1408 2810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.119 | 57.119 | 57.119 | 0.0 | 97.27 Neigh | 0.081225 | 0.081225 | 0.081225 | 0.0 | 0.14 Comm | 0.57158 | 0.57158 | 0.57158 | 0.0 | 0.97 Output | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.00 Modify | 0.0038288 | 0.0038288 | 0.0038288 | 0.0 | 0.01 Other | | 0.9484 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137472 ave 137472 max 137472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137472 Ave neighs/atom = 1185.1 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 : 101107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101107 -13.828511 -13.828511 -6.3910428 8.6607085 -10.69137 -17.142467 -13.828511 0 101200 -13.828702 -13.828702 0.34361067 1.0541581 0.283042 -0.30636813 -13.828702 0 101300 -13.828703 -13.828703 0.043857749 0.077208667 0.071678983 -0.017314403 -13.828703 0 101400 -13.828703 -13.828703 -0.0039122351 -0.0044335841 -0.0068277825 -0.00047533857 -13.828703 0 101500 -13.828703 -13.828703 -0.00051939686 -0.00089867499 -0.00093994718 0.0002804316 -13.828703 0 101600 -13.828703 -13.828703 0.00065077224 0.00059629903 0.00070711859 0.0006488991 -13.828703 0 101700 -13.828703 -13.828703 9.7222263e-05 -0.00012596318 -1.7955764e-05 0.00043558573 -13.828703 0 101800 -13.828703 -13.828703 -0.00010960241 -0.00012577236 -0.00011078062 -9.2254242e-05 -13.828703 0 101900 -13.828703 -13.828703 5.5393764e-06 2.9563235e-05 1.5954254e-05 -2.889936e-05 -13.828703 0 101901 -13.828703 -13.828703 5.5393764e-06 2.9563235e-05 1.5954254e-05 -2.889936e-05 -13.828703 0 Loop time of 34.2104 on 1 procs for 794 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8285109598 -13.8287028058 -13.8287028058 Force two-norm initial, final = 0.072 1.71528e-07 Force max component initial, final = 0.0553892 9.54815e-08 Final line search alpha, max atom move = 0.5 4.77407e-08 Iterations, force evaluations = 794 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.129 | 33.129 | 33.129 | 0.0 | 96.84 Neigh | 0.084377 | 0.084377 | 0.084377 | 0.0 | 0.25 Comm | 0.33829 | 0.33829 | 0.33829 | 0.0 | 0.99 Output | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.00 Modify | 0.0029457 | 0.0029457 | 0.0029457 | 0.0 | 0.01 Other | | 0.6556 | | | 1.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137552 ave 137552 max 137552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137552 Ave neighs/atom = 1185.79 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 : 101901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101901 -13.83135 -13.83135 -4.0417509 10.225395 -11.438295 -10.912352 -13.83135 0 102000 -13.831433 -13.831433 -0.061808292 -0.047030635 -0.12094035 -0.017453892 -13.831433 0 102100 -13.831433 -13.831433 0.0011801496 -0.039808289 0.083800687 -0.04045195 -13.831433 0 102200 -13.831433 -13.831433 -0.024277397 0.02527417 -0.038328816 -0.059777547 -13.831433 0 102300 -13.831433 -13.831433 -0.0054991417 -0.010994549 -0.010832873 0.0053299968 -13.831433 0 102400 -13.831433 -13.831433 -0.00093017889 0.00058049685 -0.0012791044 -0.0020919292 -13.831433 0 102500 -13.831433 -13.831433 -0.00048067532 -0.00029841252 -0.00019287533 -0.0009507381 -13.831433 0 102600 -13.831433 -13.831433 -5.3469283e-05 -0.00015083363 3.2887665e-05 -4.246188e-05 -13.831433 0 102610 -13.831433 -13.831433 1.7869153e-07 -2.7033114e-06 -3.8355719e-06 7.0749579e-06 -13.831433 0 Loop time of 31.0083 on 1 procs for 709 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8313496726 -13.8314332528 -13.8314332528 Force two-norm initial, final = 0.0612912 1.09263e-07 Force max component initial, final = 0.036951 2.35051e-08 Final line search alpha, max atom move = 0.5 1.17526e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.891 | 29.891 | 29.891 | 0.0 | 96.40 Neigh | 0.025195 | 0.025195 | 0.025195 | 0.0 | 0.08 Comm | 0.4245 | 0.4245 | 0.4245 | 0.0 | 1.37 Output | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.00 Modify | 0.0027714 | 0.0027714 | 0.0027714 | 0.0 | 0.01 Other | | 0.6642 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137584 ave 137584 max 137584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137584 Ave neighs/atom = 1186.07 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 : 102610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102610 -13.831335 -13.831335 0.18391427 11.516154 -11.299638 0.33522697 -13.831335 0 102700 -13.831345 -13.831345 0.0036067364 0.0068615428 0.0013683677 0.0025902986 -13.831345 0 102800 -13.831345 -13.831345 0.00012191438 0.00024473189 6.7298165e-06 0.00011428142 -13.831345 0 102900 -13.831345 -13.831345 7.5055861e-07 1.3885413e-06 -1.3852918e-07 1.0016637e-06 -13.831345 0 102909 -13.831345 -13.831345 -1.7375623e-08 -1.1801631e-08 -3.4961664e-08 -5.3635735e-09 -13.831345 0 Loop time of 13.2419 on 1 procs for 299 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 = -13.8313353937 -13.8313450726 -13.8313450726 Force two-norm initial, final = 0.0521253 2.78208e-10 Force max component initial, final = 0.0371979 1.12958e-10 Final line search alpha, max atom move = 1 1.12958e-10 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.724 | 12.724 | 12.724 | 0.0 | 96.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13848 | 0.13848 | 0.13848 | 0.0 | 1.05 Output | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.00 Modify | 0.0012918 | 0.0012918 | 0.0012918 | 0.0 | 0.01 Other | | 0.3777 | | | 2.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137585 ave 137585 max 137585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137585 Ave neighs/atom = 1186.08 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102909 -13.82744 -13.82744 5.9557124 11.976407 -10.121422 16.012152 -13.82744 0 103000 -13.827585 -13.827585 0.31061685 0.38604568 0.32794566 0.2178592 -13.827585 0 103100 -13.827592 -13.827592 -0.429531 -0.49810765 -0.61611528 -0.17437008 -13.827592 0 103200 -13.827594 -13.827594 0.10079423 -0.068185736 -0.0018211443 0.37238958 -13.827594 0 103300 -13.827596 -13.827596 0.0095266406 -0.0025609061 0.025328334 0.0058124938 -13.827596 0 103400 -13.827596 -13.827596 0.0032618714 0.0045580498 0.00097099959 0.0042565649 -13.827596 0 103500 -13.827596 -13.827596 4.7219285e-05 0.00012993259 5.3696336e-05 -4.1971069e-05 -13.827596 0 103600 -13.827596 -13.827596 1.5155105e-05 2.3909164e-05 1.0331689e-05 1.1224462e-05 -13.827596 0 103700 -13.827596 -13.827596 -1.4190185e-06 -4.3959814e-06 -2.01404e-06 2.1529659e-06 -13.827596 0 103800 -13.827596 -13.827596 -3.9103975e-09 -7.3670114e-09 -6.0040697e-09 1.6398885e-09 -13.827596 0 103900 -13.827596 -13.827596 -5.2651732e-10 -3.3782186e-10 -4.6489754e-10 -7.7683257e-10 -13.827596 0 103939 -13.827596 -13.827596 3.0147276e-11 4.0424129e-11 6.9976387e-11 -1.9958689e-11 -13.827596 0 Loop time of 45.0929 on 1 procs for 1030 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.827440155 -13.8275963511 -13.8275963511 Force two-norm initial, final = 0.0732432 4.53479e-13 Force max component initial, final = 0.0517205 2.26124e-13 Final line search alpha, max atom move = 1 2.26124e-13 Iterations, force evaluations = 1030 2059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.16 | 43.16 | 43.16 | 0.0 | 95.71 Neigh | 0.035885 | 0.035885 | 0.035885 | 0.0 | 0.08 Comm | 0.68344 | 0.68344 | 0.68344 | 0.0 | 1.52 Output | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 0.00 Modify | 0.0043197 | 0.0043197 | 0.0043197 | 0.0 | 0.01 Other | | 1.209 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137553 ave 137553 max 137553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137553 Ave neighs/atom = 1185.8 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 : 103939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103939 -13.819644 -13.819644 12.037904 11.204169 -8.1019974 33.01154 -13.819644 0 104000 -13.820233 -13.820233 -0.034428739 0.052186471 -0.16000027 0.0045275794 -13.820233 0 104100 -13.820246 -13.820246 0.26711819 0.083822621 0.12331632 0.59421562 -13.820246 0 104200 -13.820246 -13.820246 -0.048686899 -0.054584051 -0.07959285 -0.011883795 -13.820246 0 104300 -13.820246 -13.820246 -0.0019584092 0.019137229 -0.016757817 -0.0082546391 -13.820246 0 104400 -13.820246 -13.820246 -0.042104605 -0.059408985 -0.047916237 -0.018988592 -13.820246 0 104500 -13.820246 -13.820246 -0.0093559786 -0.0078859083 -0.0058305584 -0.014351469 -13.820246 0 104600 -13.820246 -13.820246 -0.0022369259 -0.0017386077 -0.0002483592 -0.004723811 -13.820246 0 104665 -13.820246 -13.820246 -2.2204316e-05 -5.2490017e-05 -5.2552664e-06 -8.8676643e-06 -13.820246 0 Loop time of 32.8943 on 1 procs for 726 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8196439093 -13.8202460749 -13.8202460749 Force two-norm initial, final = 0.117883 2.33741e-07 Force max component initial, final = 0.106648 1.69621e-07 Final line search alpha, max atom move = 0.5 8.48104e-08 Iterations, force evaluations = 726 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.629 | 31.629 | 31.629 | 0.0 | 96.15 Neigh | 0.12067 | 0.12067 | 0.12067 | 0.0 | 0.37 Comm | 0.37166 | 0.37166 | 0.37166 | 0.0 | 1.13 Output | 0.017246 | 0.017246 | 0.017246 | 0.0 | 0.05 Modify | 0.0029383 | 0.0029383 | 0.0029383 | 0.0 | 0.01 Other | | 0.7529 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137534 ave 137534 max 137534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137534 Ave neighs/atom = 1185.64 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 : 104665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104665 -13.809094 -13.809094 16.910246 9.1380914 -5.7999007 47.392548 -13.809094 0 104700 -13.810153 -13.810153 -5.1291634 -2.2929626 -6.0143105 -7.080217 -13.810153 0 104800 -13.810251 -13.810251 -0.2159902 -0.79818284 0.026630907 0.12358135 -13.810251 0 104900 -13.810253 -13.810253 -0.023645095 -0.040479618 0.23531785 -0.26577352 -13.810253 0 105000 -13.810253 -13.810253 0.024162463 0.094678654 -0.0020766213 -0.020114643 -13.810253 0 105100 -13.810253 -13.810253 -0.020051271 -0.023577971 -0.031948049 -0.0046277939 -13.810253 0 105200 -13.810253 -13.810253 0.0089624218 0.0058249256 0.00037139496 0.020690945 -13.810253 0 105300 -13.810253 -13.810253 0.0095739437 0.012533061 0.018945159 -0.0027563885 -13.810253 0 105400 -13.810253 -13.810253 0.00020470774 -0.00055422998 -0.0007940319 0.0019623851 -13.810253 0 105500 -13.810253 -13.810253 -0.0015883921 -0.0014199741 -0.0014007226 -0.0019444796 -13.810253 0 105600 -13.810253 -13.810253 0.00019223731 0.00033576564 0.00055858346 -0.00031763717 -13.810253 0 105700 -13.810253 -13.810253 2.2675187e-05 5.749687e-06 7.2790513e-06 5.4996824e-05 -13.810253 0 105722 -13.810253 -13.810253 -6.7985944e-09 1.4102971e-07 -1.8908097e-07 2.7655473e-08 -13.810253 0 Loop time of 42.5914 on 1 procs for 1057 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8090938737 -13.8102534517 -13.8102534517 Force two-norm initial, final = 0.160454 2.38826e-08 Force max component initial, final = 0.15316 4.7856e-09 Final line search alpha, max atom move = 0.5 2.3928e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.182 | 41.182 | 41.182 | 0.0 | 96.69 Neigh | 0.14253 | 0.14253 | 0.14253 | 0.0 | 0.33 Comm | 0.43012 | 0.43012 | 0.43012 | 0.0 | 1.01 Output | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.00 Modify | 0.03907 | 0.03907 | 0.03907 | 0.0 | 0.09 Other | | 0.7963 | | | 1.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137342 ave 137342 max 137342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137342 Ave neighs/atom = 1183.98 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 : 105722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105722 -13.797385 -13.797385 19.639953 6.3782185 -3.7722764 56.313918 -13.797385 0 105800 -13.798914 -13.798914 0.12190181 -0.48966567 0.5121163 0.34325478 -13.798914 0 105900 -13.798934 -13.798934 0.10041465 -0.14460762 0.16794741 0.27790415 -13.798934 0 106000 -13.798936 -13.798936 -0.085927726 -0.08183648 0.14134211 -0.31728881 -13.798936 0 106100 -13.798938 -13.798938 -0.60876354 -0.46500812 -0.95789801 -0.40338449 -13.798938 0 106200 -13.798939 -13.798939 -0.021753218 -0.021485025 -0.015692225 -0.028082404 -13.798939 0 106300 -13.798939 -13.798939 -0.011906622 -0.025362655 -0.014977753 0.0046205414 -13.798939 0 106400 -13.798939 -13.798939 -0.021461945 -0.024451292 -0.015732458 -0.024202086 -13.798939 0 106500 -13.798939 -13.798939 0.0002062643 0.0022027561 0.0034334347 -0.0050173979 -13.798939 0 106600 -13.798939 -13.798939 0.0049788943 0.0030477814 0.010296209 0.0015926919 -13.798939 0 106700 -13.798939 -13.798939 -0.0016107912 -0.0067599128 0.00064826553 0.0012792735 -13.798939 0 106800 -13.798939 -13.798939 -0.0032886583 0.0028802637 -0.00068794411 -0.012058294 -13.798939 0 106900 -13.798939 -13.798939 -0.00020354146 9.7658576e-05 -8.0495045e-05 -0.0006277879 -13.798939 0 107000 -13.798939 -13.798939 -8.4326576e-06 9.1414499e-07 -4.7891951e-06 -2.1422923e-05 -13.798939 0 107100 -13.798939 -13.798939 -1.0087236e-07 -1.5488655e-08 -6.9965857e-08 -2.1716256e-07 -13.798939 0 107130 -13.798939 -13.798939 9.0000795e-10 3.2408283e-08 -3.1349484e-08 1.6412247e-09 -13.798939 0 Loop time of 55.7378 on 1 procs for 1408 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7973852072 -13.7989385759 -13.7989385759 Force two-norm initial, final = 0.187578 2.43399e-10 Force max component initial, final = 0.18208 1.04857e-10 Final line search alpha, max atom move = 0.5 5.24284e-11 Iterations, force evaluations = 1408 2814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.868 | 53.868 | 53.868 | 0.0 | 96.65 Neigh | 0.19227 | 0.19227 | 0.19227 | 0.0 | 0.34 Comm | 0.53846 | 0.53846 | 0.53846 | 0.0 | 0.97 Output | 0.0012367 | 0.0012367 | 0.0012367 | 0.0 | 0.00 Modify | 0.0049822 | 0.0049822 | 0.0049822 | 0.0 | 0.01 Other | | 1.133 | | | 2.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137184 ave 137184 max 137184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137184 Ave neighs/atom = 1182.62 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 : 107130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107130 -13.785774 -13.785774 20.337843 3.6604977 -2.2019492 59.554981 -13.785774 0 107200 -13.787417 -13.787417 0.089699439 0.01394378 0.20582054 0.049333995 -13.787417 0 107300 -13.787435 -13.787435 0.12022075 0.060293773 0.27625192 0.024116556 -13.787435 0 107400 -13.78744 -13.78744 0.19003994 0.15375069 0.28750458 0.12886454 -13.78744 0 107500 -13.787444 -13.787444 -0.12059347 -0.10102505 -0.1666156 -0.094139752 -13.787444 0 107600 -13.787446 -13.787446 -0.066350331 -0.078437905 -0.026838382 -0.093774706 -13.787446 0 107700 -13.787446 -13.787446 -0.057302633 -0.014360717 -0.095355081 -0.062192102 -13.787446 0 107800 -13.787447 -13.787447 -0.057240204 -0.09225256 -0.041055535 -0.038412519 -13.787447 0 107900 -13.787447 -13.787447 -0.00011879684 0.062339091 -0.013597854 -0.049097628 -13.787447 0 108000 -13.787447 -13.787447 0.0021676383 -0.025188151 0.0036478045 0.028043262 -13.787447 0 108100 -13.787447 -13.787447 -0.0035844928 0.0072515448 -0.0028412323 -0.015163791 -13.787447 0 108200 -13.787447 -13.787447 0.001070838 0.0016731254 0.00047415134 0.0010652372 -13.787447 0 108300 -13.787447 -13.787447 -0.00046272942 -0.00071855548 -0.00027640698 -0.00039322581 -13.787447 0 108400 -13.787447 -13.787447 3.5829218e-05 5.5449436e-05 2.4897163e-05 2.7141056e-05 -13.787447 0 108500 -13.787447 -13.787447 6.1218111e-08 -1.9129984e-06 -3.6550334e-06 5.7516861e-06 -13.787447 0 108538 -13.787447 -13.787447 -1.4472237e-09 6.0698897e-08 -3.1395785e-08 -3.3644784e-08 -13.787447 0 Loop time of 53.0924 on 1 procs for 1408 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.785774332 -13.7874469525 -13.7874469525 Force two-norm initial, final = 0.1972 2.24641e-08 Force max component initial, final = 0.192671 4.69491e-09 Final line search alpha, max atom move = 0.5 2.34746e-09 Iterations, force evaluations = 1408 2813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.241 | 51.241 | 51.241 | 0.0 | 96.51 Neigh | 0.20564 | 0.20564 | 0.20564 | 0.0 | 0.39 Comm | 0.55709 | 0.55709 | 0.55709 | 0.0 | 1.05 Output | 0.0023029 | 0.0023029 | 0.0023029 | 0.0 | 0.00 Modify | 0.0048795 | 0.0048795 | 0.0048795 | 0.0 | 0.01 Other | | 1.082 | | | 2.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137008 ave 137008 max 137008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137008 Ave neighs/atom = 1181.1 Neighbor list builds = 39 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108538 -13.774972 -13.774972 19.519259 1.3523281 -1.1344452 58.339893 -13.774972 0 108600 -13.776493 -13.776493 0.045529312 -0.26428171 0.33359907 0.067270578 -13.776493 0 108700 -13.776541 -13.776541 0.092806008 0.054628371 0.080524214 0.14326544 -13.776541 0 108800 -13.776542 -13.776542 0.068272303 0.13739633 0.02538049 0.042040091 -13.776542 0 108900 -13.776542 -13.776542 -0.067936917 -0.036752008 -0.024901715 -0.14215703 -13.776542 0 109000 -13.776542 -13.776542 0.00080742667 0.0021524518 -0.004726455 0.0049962832 -13.776542 0 109100 -13.776542 -13.776542 -0.011613932 -0.018441012 -0.0043721863 -0.012028596 -13.776542 0 109200 -13.776542 -13.776542 0.00026185016 0.00099740451 -0.00041981446 0.00020796041 -13.776542 0 109257 -13.776542 -13.776542 -8.7847663e-06 -3.6549727e-05 2.0233292e-05 -1.0037864e-05 -13.776542 0 Loop time of 27.3981 on 1 procs for 719 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7749715425 -13.7765420046 -13.7765420046 Force two-norm initial, final = 0.192768 2.651e-07 Force max component initial, final = 0.188858 1.18407e-07 Final line search alpha, max atom move = 0.5 5.92036e-08 Iterations, force evaluations = 719 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.452 | 26.452 | 26.452 | 0.0 | 96.55 Neigh | 0.19328 | 0.19328 | 0.19328 | 0.0 | 0.71 Comm | 0.2944 | 0.2944 | 0.2944 | 0.0 | 1.07 Output | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.00 Modify | 0.0034292 | 0.0034292 | 0.0034292 | 0.0 | 0.01 Other | | 0.4538 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137040 ave 137040 max 137040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137040 Ave neighs/atom = 1181.38 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 : 109257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109257 -13.765296 -13.765296 17.812006 -0.28721747 -0.53550065 54.258735 -13.765296 0 109300 -13.76659 -13.76659 0.35001843 -1.0412504 1.412318 0.67898767 -13.76659 0 109400 -13.766642 -13.766642 -0.028797322 -0.017968576 -0.18369907 0.11527568 -13.766642 0 109500 -13.766642 -13.766642 -0.021800711 -0.020046082 -0.007865069 -0.037490982 -13.766642 0 109600 -13.766642 -13.766642 0.027506128 0.034888673 0.024555273 0.023074438 -13.766642 0 109700 -13.766642 -13.766642 -0.0050056347 -0.0066764424 -0.0072926351 -0.0010478266 -13.766642 0 109800 -13.766642 -13.766642 -0.00092127648 -0.0035060222 0.0054815924 -0.0047393996 -13.766642 0 109900 -13.766642 -13.766642 0.0035271006 0.0045226 0.0034929277 0.002565774 -13.766642 0 109964 -13.766642 -13.766642 9.7251522e-05 9.5604986e-05 9.4344723e-05 0.00010180486 -13.766642 0 Loop time of 29.4227 on 1 procs for 707 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7652955544 -13.7666424755 -13.7666424755 Force two-norm initial, final = 0.179214 9.49733e-07 Force max component initial, final = 0.175757 3.29759e-07 Final line search alpha, max atom move = 0.5 1.6488e-07 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.218 | 28.218 | 28.218 | 0.0 | 95.91 Neigh | 0.13187 | 0.13187 | 0.13187 | 0.0 | 0.45 Comm | 0.39612 | 0.39612 | 0.39612 | 0.0 | 1.35 Output | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.00 Modify | 0.0026569 | 0.0026569 | 0.0026569 | 0.0 | 0.01 Other | | 0.6731 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136967 ave 136967 max 136967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136967 Ave neighs/atom = 1180.75 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 : 109964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109964 -13.756846 -13.756846 15.731352 -1.3514279 -0.18554091 48.731025 -13.756846 0 110000 -13.757874 -13.757874 -0.53206289 -0.58695132 -0.66888468 -0.34035268 -13.757874 0 110100 -13.757928 -13.757928 0.033455948 0.15218772 0.047941968 -0.099761842 -13.757928 0 110200 -13.757929 -13.757929 0.045642699 -0.0047091489 0.18366268 -0.042025433 -13.757929 0 110300 -13.757929 -13.757929 0.0074223022 -0.0036819751 -0.021980094 0.047928975 -13.757929 0 110400 -13.75793 -13.75793 0.019316326 0.059110721 0.0022911296 -0.0034528728 -13.75793 0 110500 -13.75793 -13.75793 0.011074033 0.030809081 0.010924277 -0.0085112597 -13.75793 0 110600 -13.75793 -13.75793 0.001535742 0.0041827837 -0.00062371475 0.0010481572 -13.75793 0 110678 -13.75793 -13.75793 9.174603e-07 6.4354145e-05 -7.8380662e-06 -5.3763697e-05 -13.75793 0 Loop time of 28.6755 on 1 procs for 714 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7568462425 -13.7579295719 -13.7579295719 Force two-norm initial, final = 0.161005 7.39203e-07 Force max component initial, final = 0.157946 2.08716e-07 Final line search alpha, max atom move = 0.5 1.04358e-07 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.653 | 27.653 | 27.653 | 0.0 | 96.43 Neigh | 0.11452 | 0.11452 | 0.11452 | 0.0 | 0.40 Comm | 0.29411 | 0.29411 | 0.29411 | 0.0 | 1.03 Output | 0.014743 | 0.014743 | 0.014743 | 0.0 | 0.05 Modify | 0.0035784 | 0.0035784 | 0.0035784 | 0.0 | 0.01 Other | | 0.5959 | | | 2.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136903 ave 136903 max 136903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136903 Ave neighs/atom = 1180.2 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 : 110678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110678 -13.749622 -13.749622 13.522903 -1.9143643 -0.0043981276 42.487473 -13.749622 0 110700 -13.750367 -13.750367 -0.4612656 -0.33349506 -0.31185935 -0.7384424 -13.750367 0 110800 -13.750448 -13.750448 0.40914338 0.29121405 0.23950235 0.69671375 -13.750448 0 110900 -13.750449 -13.750449 -0.043030258 -0.021160836 -0.13056479 0.022634852 -13.750449 0 111000 -13.750449 -13.750449 0.00048776137 0.014894183 0.014462451 -0.02789335 -13.750449 0 111100 -13.750449 -13.750449 -0.0070567566 -0.0094302887 -0.008963796 -0.0027761849 -13.750449 0 111200 -13.750449 -13.750449 -0.019638759 -0.024860398 -0.029070214 -0.0049856639 -13.750449 0 111300 -13.750449 -13.750449 -0.0062799842 -0.0088136431 -0.0081781672 -0.0018481423 -13.750449 0 111400 -13.750449 -13.750449 0.00036226605 0.00018776051 0.00019946185 0.00069957577 -13.750449 0 111500 -13.750449 -13.750449 7.1557758e-06 5.5195049e-06 5.281863e-06 1.066596e-05 -13.750449 0 111600 -13.750449 -13.750449 1.0316258e-05 1.5166093e-05 1.4875156e-05 9.0752523e-07 -13.750449 0 111700 -13.750449 -13.750449 1.4061787e-06 2.3857342e-06 2.3712143e-06 -5.3841232e-07 -13.750449 0 111800 -13.750449 -13.750449 7.9174628e-08 -2.5296883e-07 4.2680438e-07 6.3688332e-08 -13.750449 0 111900 -13.750449 -13.750449 3.1823144e-07 1.616809e-07 3.4313699e-07 4.4987642e-07 -13.750449 0 112000 -13.750449 -13.750449 -2.8533881e-07 -2.9714753e-07 -2.6628496e-07 -2.9258395e-07 -13.750449 0 112100 -13.750449 -13.750449 3.643329e-09 1.3533613e-09 3.8076148e-10 9.1958643e-09 -13.750449 0 112200 -13.750449 -13.750449 2.3865307e-09 5.5416164e-09 2.5011961e-09 -8.8322042e-10 -13.750449 0 112276 -13.750449 -13.750449 -1.4265625e-10 -1.8947684e-10 -6.5528603e-11 -1.729633e-10 -13.750449 0 Loop time of 46.9154 on 1 procs for 1598 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 = -13.7496219271 -13.7504487589 -13.7504487589 Force two-norm initial, final = 0.140464 8.83245e-13 Force max component initial, final = 0.137786 6.14814e-13 Final line search alpha, max atom move = 1 6.14814e-13 Iterations, force evaluations = 1598 3192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.576 | 45.576 | 45.576 | 0.0 | 97.15 Neigh | 0.073933 | 0.073933 | 0.073933 | 0.0 | 0.16 Comm | 0.42615 | 0.42615 | 0.42615 | 0.0 | 0.91 Output | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.00 Modify | 0.0051708 | 0.0051708 | 0.0051708 | 0.0 | 0.01 Other | | 0.8329 | | | 1.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136759 ave 136759 max 136759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136759 Ave neighs/atom = 1178.96 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 : 112276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112276 -13.743578 -13.743578 11.362333 -2.0779544 0.057620085 36.107335 -13.743578 0 112300 -13.744117 -13.744117 0.47755165 0.4024555 0.43928867 0.59091079 -13.744117 0 112400 -13.744176 -13.744176 0.84224536 0.44527068 1.305235 0.77623041 -13.744176 0 112500 -13.744178 -13.744178 -0.14716021 -0.22446812 -0.20379644 -0.013216074 -13.744178 0 112600 -13.744178 -13.744178 -0.0032047315 0.044204684 -0.057771761 0.003952883 -13.744178 0 112700 -13.744178 -13.744178 -0.0036910759 -0.0048679997 -0.0039216993 -0.0022835286 -13.744178 0 112800 -13.744178 -13.744178 2.6730201e-05 0.00022437488 -0.00010488134 -3.930294e-05 -13.744178 0 112900 -13.744178 -13.744178 7.6924226e-06 -0.00024221369 -0.00036217184 0.0006274628 -13.744178 0 112982 -13.744178 -13.744178 -5.8415093e-07 -3.0749816e-07 1.8070104e-06 -3.251965e-06 -13.744178 0 Loop time of 23.1602 on 1 procs for 706 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7435782035 -13.74417776 -13.74417776 Force two-norm initial, final = 0.119442 1.80985e-07 Force max component initial, final = 0.117154 3.64199e-08 Final line search alpha, max atom move = 0.5 1.82099e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.373 | 22.373 | 22.373 | 0.0 | 96.60 Neigh | 0.10153 | 0.10153 | 0.10153 | 0.0 | 0.44 Comm | 0.22684 | 0.22684 | 0.22684 | 0.0 | 0.98 Output | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.00 Modify | 0.0022182 | 0.0022182 | 0.0022182 | 0.0 | 0.01 Other | | 0.4566 | | | 1.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136823 ave 136823 max 136823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136823 Ave neighs/atom = 1179.51 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 : 112982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112982 -13.738651 -13.738651 9.1873036 -2.1031582 0.12136473 29.543704 -13.738651 0 113000 -13.738999 -13.738999 0.90139812 1.2045173 0.92822467 0.57145241 -13.738999 0 113100 -13.739056 -13.739056 -0.0070728607 -0.0078333547 -0.087215133 0.073829905 -13.739056 0 113200 -13.73906 -13.73906 -0.14157261 -0.086665304 -0.29809733 -0.039955206 -13.73906 0 113300 -13.73906 -13.73906 -0.016522774 -0.039648467 -0.099905287 0.089985433 -13.73906 0 113400 -13.73906 -13.73906 0.0042716913 0.0011407303 0.0025964118 0.0090779317 -13.73906 0 113500 -13.73906 -13.73906 -0.00011509558 -0.00035951449 0.0016669104 -0.0016526827 -13.73906 0 113600 -13.73906 -13.73906 -2.9273821e-06 -8.5157361e-06 -9.121185e-07 6.4570835e-07 -13.73906 0 113637 -13.73906 -13.73906 -6.7488802e-07 -6.5987401e-06 1.2342881e-05 -7.7688054e-06 -13.73906 0 Loop time of 18.799 on 1 procs for 655 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 = -13.7386513586 -13.7390600697 -13.7390600697 Force two-norm initial, final = 0.0978344 5.21181e-08 Force max component initial, final = 0.0958987 4.00778e-08 Final line search alpha, max atom move = 1 4.00778e-08 Iterations, force evaluations = 655 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.315 | 18.315 | 18.315 | 0.0 | 97.42 Neigh | 0.08836 | 0.08836 | 0.08836 | 0.0 | 0.47 Comm | 0.10328 | 0.10328 | 0.10328 | 0.0 | 0.55 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.00 Modify | 0.0017066 | 0.0017066 | 0.0017066 | 0.0 | 0.01 Other | | 0.2904 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136741 ave 136741 max 136741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136741 Ave neighs/atom = 1178.8 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 : 113637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113637 -13.734774 -13.734774 7.2125278 -1.8273092 0.11310943 23.351783 -13.734774 0 113700 -13.735027 -13.735027 0.18251967 0.10595252 0.28690427 0.15470221 -13.735027 0 113800 -13.735031 -13.735031 0.074171355 0.051381905 0.059977565 0.11115459 -13.735031 0 113900 -13.735032 -13.735032 0.1357664 0.083221061 0.10373414 0.22034401 -13.735032 0 114000 -13.735032 -13.735032 0.040203428 0.033576479 -0.0020716152 0.089105422 -13.735032 0 114100 -13.735032 -13.735032 0.043957592 0.048925829 -0.015649605 0.098596551 -13.735032 0 114200 -13.735032 -13.735032 -0.010285244 -0.013218253 -0.021687285 0.0040498042 -13.735032 0 114300 -13.735032 -13.735032 -0.0024289318 -0.0016878945 -0.0021759776 -0.0034229232 -13.735032 0 114400 -13.735032 -13.735032 3.6082303e-05 -7.8611121e-05 0.00027582989 -8.8971865e-05 -13.735032 0 114500 -13.735032 -13.735032 -0.00012911605 -4.8202918e-05 -0.00012751061 -0.00021163461 -13.735032 0 114600 -13.735032 -13.735032 -4.6794829e-06 -1.6709342e-05 6.9466153e-07 1.9762319e-06 -13.735032 0 114700 -13.735032 -13.735032 1.6048804e-08 3.1081455e-08 2.4549597e-08 -7.484639e-09 -13.735032 0 114800 -13.735032 -13.735032 -8.0265564e-09 3.4762776e-08 1.0040219e-07 -1.5924463e-07 -13.735032 0 114845 -13.735032 -13.735032 1.1017216e-09 8.3104768e-10 4.9490533e-10 1.9792119e-09 -13.735032 0 Loop time of 38.0248 on 1 procs for 1208 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 = -13.7347737705 -13.7350321012 -13.7350321012 Force two-norm initial, final = 0.077372 8.53549e-12 Force max component initial, final = 0.0758271 6.42686e-12 Final line search alpha, max atom move = 1 6.42686e-12 Iterations, force evaluations = 1208 2413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.922 | 36.922 | 36.922 | 0.0 | 97.10 Neigh | 0.10043 | 0.10043 | 0.10043 | 0.0 | 0.26 Comm | 0.29906 | 0.29906 | 0.29906 | 0.0 | 0.79 Output | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.00 Modify | 0.003125 | 0.003125 | 0.003125 | 0.0 | 0.01 Other | | 0.6996 | | | 1.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136741 ave 136741 max 136741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136741 Ave neighs/atom = 1178.8 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 : 114845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114845 -13.731891 -13.731891 5.3375135 -1.454989 0.10616704 17.361362 -13.731891 0 114900 -13.732033 -13.732033 0.30934557 0.17933065 0.52461229 0.22409378 -13.732033 0 115000 -13.732036 -13.732036 -0.041001946 -0.017192121 -0.12131613 0.015502415 -13.732036 0 115100 -13.732036 -13.732036 -0.095933734 -0.19357158 -0.033973842 -0.060255779 -13.732036 0 115200 -13.732036 -13.732036 0.02621166 0.025253789 0.02623943 0.027141763 -13.732036 0 115300 -13.732036 -13.732036 0.0016404337 0.0018733822 0.0015508635 0.0014970554 -13.732036 0 115400 -13.732036 -13.732036 9.0103518e-06 2.0838026e-06 -4.0173251e-06 2.8964578e-05 -13.732036 0 115500 -13.732036 -13.732036 -2.6784401e-06 -5.4439354e-06 -2.7520919e-06 1.6070701e-07 -13.732036 0 115600 -13.732036 -13.732036 2.0345524e-07 4.3087103e-07 6.4008091e-08 1.1548661e-07 -13.732036 0 115700 -13.732036 -13.732036 -4.0172438e-08 -1.906347e-08 -1.0287406e-07 1.4202174e-09 -13.732036 0 115767 -13.732036 -13.732036 3.7247216e-10 2.5198766e-10 5.3854967e-10 3.2687915e-10 -13.732036 0 Loop time of 25.5293 on 1 procs for 922 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 = -13.731891125 -13.7320360045 -13.7320360045 Force two-norm initial, final = 0.0575524 2.72592e-12 Force max component initial, final = 0.0563917 1.74962e-12 Final line search alpha, max atom move = 1 1.74962e-12 Iterations, force evaluations = 922 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.854 | 24.854 | 24.854 | 0.0 | 97.35 Neigh | 0.046312 | 0.046312 | 0.046312 | 0.0 | 0.18 Comm | 0.1693 | 0.1693 | 0.1693 | 0.0 | 0.66 Output | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.00 Modify | 0.002378 | 0.002378 | 0.002378 | 0.0 | 0.01 Other | | 0.4571 | | | 1.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136661 ave 136661 max 136661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136661 Ave neighs/atom = 1178.11 Neighbor list builds = 19 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115767 -13.72996 -13.72996 3.5576044 -1.0019953 0.072389684 11.602419 -13.72996 0 115800 -13.730021 -13.730021 -0.11112532 -0.11019465 -0.15367618 -0.069505145 -13.730021 0 115900 -13.730025 -13.730025 -0.062519062 -0.029260987 -0.049722858 -0.10857334 -13.730025 0 116000 -13.730025 -13.730025 -0.020981211 -0.0056099231 0.0047167375 -0.062050449 -13.730025 0 116100 -13.730025 -13.730025 -0.0062677883 0.0022476854 -0.015718543 -0.0053325073 -13.730025 0 116200 -13.730025 -13.730025 -5.7206422e-05 0.00077256076 0.00074176839 -0.0016859484 -13.730025 0 116223 -13.730025 -13.730025 -4.5451508e-05 -1.0075732e-05 -7.2596476e-06 -0.00011901914 -13.730025 0 Loop time of 15.2948 on 1 procs for 456 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7299596459 -13.7300254102 -13.7300254102 Force two-norm initial, final = 0.0384714 5.27875e-07 Force max component initial, final = 0.0376943 3.86675e-07 Final line search alpha, max atom move = 0.5 1.93337e-07 Iterations, force evaluations = 456 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.946 | 14.946 | 14.946 | 0.0 | 97.72 Neigh | 0.018986 | 0.018986 | 0.018986 | 0.0 | 0.12 Comm | 0.09566 | 0.09566 | 0.09566 | 0.0 | 0.63 Output | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.00 Modify | 0.0011926 | 0.0011926 | 0.0011926 | 0.0 | 0.01 Other | | 0.2324 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136733 ave 136733 max 136733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136733 Ave neighs/atom = 1178.73 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 : 116223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116223 -13.72895 -13.72895 1.8101617 -0.54379075 -0.015702223 5.989978 -13.72895 0 116300 -13.728968 -13.728968 0.040507964 0.084833729 0.071534957 -0.034844792 -13.728968 0 116400 -13.728968 -13.728968 0.0097168056 0.027746593 0.024825918 -0.023422094 -13.728968 0 116500 -13.728968 -13.728968 0.022027443 0.031114252 0.028688949 0.0062791264 -13.728968 0 116600 -13.728968 -13.728968 -0.0037445704 0.0010821198 -0.00063205627 -0.011683775 -13.728968 0 116700 -13.728968 -13.728968 0.00059907571 0.00069068471 0.00064127419 0.00046526824 -13.728968 0 116800 -13.728968 -13.728968 -0.0011497001 -0.0020529852 -0.0017419637 0.00034584865 -13.728968 0 116900 -13.728968 -13.728968 9.174876e-06 3.4603971e-05 2.6418145e-05 -3.3497488e-05 -13.728968 0 117000 -13.728968 -13.728968 -2.4007855e-08 2.520508e-07 2.0239059e-07 -5.2646495e-07 -13.728968 0 117100 -13.728968 -13.728968 -1.743213e-09 -2.0135255e-09 6.7518438e-10 -3.8912977e-09 -13.728968 0 117188 -13.728968 -13.728968 3.4454906e-11 8.6900534e-11 5.1775844e-11 -3.531166e-11 -13.728968 0 Loop time of 24.4663 on 1 procs for 965 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.728950252 -13.7289683516 -13.7289683516 Force two-norm initial, final = 0.0198761 6.61131e-13 Force max component initial, final = 0.0194634 2.82392e-13 Final line search alpha, max atom move = 1 2.82392e-13 Iterations, force evaluations = 965 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.9 | 23.9 | 23.9 | 0.0 | 97.69 Neigh | 0.015652 | 0.015652 | 0.015652 | 0.0 | 0.06 Comm | 0.18206 | 0.18206 | 0.18206 | 0.0 | 0.74 Output | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.00 Modify | 0.0024908 | 0.0024908 | 0.0024908 | 0.0 | 0.01 Other | | 0.3651 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136709 ave 136709 max 136709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136709 Ave neighs/atom = 1178.53 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117188 -13.728847 -13.728847 0.21385922 -0.053060368 0.0056847255 0.6889533 -13.728847 0 117200 -13.728847 -13.728847 0.042358558 0.034691896 -0.13046335 0.22284713 -13.728847 0 117300 -13.728847 -13.728847 -0.0010896181 -0.0017385698 0.00037862967 -0.0019089143 -13.728847 0 117400 -13.728847 -13.728847 0.00095610402 0.0017792396 0.0010933611 -4.2886475e-06 -13.728847 0 117500 -13.728847 -13.728847 2.8139669e-06 6.6330746e-06 -7.854647e-06 9.6634731e-06 -13.728847 0 117543 -13.728847 -13.728847 5.41267e-10 3.1182353e-08 -4.236139e-08 1.2802838e-08 -13.728847 0 Loop time of 9.49168 on 1 procs for 355 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7288467762 -13.7288470158 -13.7288470158 Force two-norm initial, final = 0.0022829 2.93595e-09 Force max component initial, final = 0.00223881 7.03112e-10 Final line search alpha, max atom move = 0.5 3.51556e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3032 | 9.3032 | 9.3032 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071171 | 0.071171 | 0.071171 | 0.0 | 0.75 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.01 Other | | 0.1165 | | | 1.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136703 ave 136703 max 136703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136703 Ave neighs/atom = 1178.47 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117543 -13.729648 -13.729648 -1.3862806 0.41077351 -0.057499795 -4.5121155 -13.729648 0 117600 -13.729658 -13.729658 0.0019949399 -0.0074917065 0.0034547719 0.010021754 -13.729658 0 117700 -13.729659 -13.729659 0.00040382239 0.015812838 0.051880174 -0.066481545 -13.729659 0 117800 -13.729659 -13.729659 -0.019453761 -0.010101004 -0.021303413 -0.026956865 -13.729659 0 117900 -13.729659 -13.729659 1.1441509e-05 0.00047755544 -0.0006875201 0.00024428919 -13.729659 0 118000 -13.729659 -13.729659 -0.00079780728 0.0012462738 -0.0018168243 -0.0018228713 -13.729659 0 118100 -13.729659 -13.729659 2.162237e-06 1.7189254e-05 2.7187913e-06 -1.3421335e-05 -13.729659 0 118200 -13.729659 -13.729659 -2.8792418e-06 9.4811957e-06 -9.9693206e-06 -8.1496005e-06 -13.729659 0 118249 -13.729659 -13.729659 -3.5378298e-10 1.3613844e-09 2.6733448e-09 -5.0960781e-09 -13.729659 0 Loop time of 20.0294 on 1 procs for 706 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7296480441 -13.7296586031 -13.7296586031 Force two-norm initial, final = 0.0149709 1.93658e-09 Force max component initial, final = 0.0146626 5.02731e-10 Final line search alpha, max atom move = 0.5 2.51366e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.569 | 19.569 | 19.569 | 0.0 | 97.70 Neigh | 0.0047188 | 0.0047188 | 0.0047188 | 0.0 | 0.02 Comm | 0.17447 | 0.17447 | 0.17447 | 0.0 | 0.87 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.0014145 | 0.0014145 | 0.0014145 | 0.0 | 0.01 Other | | 0.2795 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136703 ave 136703 max 136703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136703 Ave neighs/atom = 1178.47 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118249 -13.731369 -13.731369 -2.921922 0.89767538 -0.075841239 -9.5876002 -13.731369 0 118300 -13.731416 -13.731416 0.13693767 -0.38234302 0.29511021 0.49804581 -13.731416 0 118400 -13.731418 -13.731418 0.051268362 0.15765723 0.042626082 -0.046478223 -13.731418 0 118500 -13.731418 -13.731418 -0.022496077 -0.036462149 -0.023343373 -0.0076827088 -13.731418 0 118600 -13.731418 -13.731418 0.0035889321 0.002801923 0.0074893826 0.00047549078 -13.731418 0 118700 -13.731418 -13.731418 -0.00013316672 0.0015873357 -0.00037697064 -0.0016098652 -13.731418 0 118800 -13.731418 -13.731418 -0.00032548379 -0.00051671215 0.0001443241 -0.00060406331 -13.731418 0 118900 -13.731418 -13.731418 1.0047957e-05 -6.7541676e-06 2.4306594e-05 1.2591444e-05 -13.731418 0 118955 -13.731418 -13.731418 -2.8774013e-10 -1.2393681e-08 2.5981613e-08 -1.4451153e-08 -13.731418 0 Loop time of 19.3929 on 1 procs for 706 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7313693987 -13.7314179478 -13.7314179478 Force two-norm initial, final = 0.0318168 9.43848e-09 Force max component initial, final = 0.031154 1.687e-09 Final line search alpha, max atom move = 0.5 8.435e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.964 | 18.964 | 18.964 | 0.0 | 97.79 Neigh | 0.034245 | 0.034245 | 0.034245 | 0.0 | 0.18 Comm | 0.097485 | 0.097485 | 0.097485 | 0.0 | 0.50 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.001359 | 0.001359 | 0.001359 | 0.0 | 0.01 Other | | 0.2954 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136647 ave 136647 max 136647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136647 Ave neighs/atom = 1177.99 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 : 118955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118955 -13.734038 -13.734038 -4.4980636 1.263781 -0.11662415 -14.641348 -13.734038 0 119000 -13.734145 -13.734145 0.17614129 0.24797689 0.19873638 0.081710594 -13.734145 0 119100 -13.734152 -13.734152 -0.040660776 -0.04438058 -0.069030001 -0.0085717471 -13.734152 0 119200 -13.734153 -13.734153 0.060604515 0.093897341 0.055511329 0.032404873 -13.734153 0 119300 -13.734153 -13.734153 -0.027387097 -0.027389152 -0.013200371 -0.041571767 -13.734153 0 119400 -13.734153 -13.734153 -0.00041764419 -0.00038162158 0.0012578878 -0.0021291988 -13.734153 0 119500 -13.734153 -13.734153 -0.0020869954 -0.0019519055 -0.0010822329 -0.003226848 -13.734153 0 119600 -13.734153 -13.734153 -0.0007860082 -0.00067502797 -0.0012896802 -0.00039331638 -13.734153 0 119667 -13.734153 -13.734153 -3.1010816e-06 -3.3012387e-06 -2.5561121e-06 -3.4458941e-06 -13.734153 0 Loop time of 16.1396 on 1 procs for 712 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7340378194 -13.7341525889 -13.7341525889 Force two-norm initial, final = 0.0485495 2.32834e-07 Force max component initial, final = 0.0475695 4.9726e-08 Final line search alpha, max atom move = 0.5 2.4863e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.692 | 15.692 | 15.692 | 0.0 | 97.23 Neigh | 0.03273 | 0.03273 | 0.03273 | 0.0 | 0.20 Comm | 0.10459 | 0.10459 | 0.10459 | 0.0 | 0.65 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.0014665 | 0.0014665 | 0.0014665 | 0.0 | 0.01 Other | | 0.3086 | | | 1.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136687 ave 136687 max 136687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136687 Ave neighs/atom = 1178.34 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 : 119667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119667 -13.737696 -13.737696 -6.0773865 1.5200039 -0.14152094 -19.610642 -13.737696 0 119700 -13.737889 -13.737889 -0.064421328 0.16083871 -0.085501473 -0.26860122 -13.737889 0 119800 -13.737906 -13.737906 0.0058859833 0.0031166107 -0.0068994357 0.021440775 -13.737906 0 119900 -13.737906 -13.737906 0.00045653676 -0.000399973 0.00071045732 0.001059126 -13.737906 0 120000 -13.737906 -13.737906 0.00072086709 0.001426189 0.00059303304 0.00014337926 -13.737906 0 120035 -13.737906 -13.737906 1.7818803e-05 -1.9411906e-05 -2.6233124e-05 9.910144e-05 -13.737906 0 Loop time of 9.65823 on 1 procs for 368 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7376963416 -13.7379061829 -13.7379061829 Force two-norm initial, final = 0.0649768 7.81711e-07 Force max component initial, final = 0.0637017 3.21912e-07 Final line search alpha, max atom move = 0.5 1.60956e-07 Iterations, force evaluations = 368 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3378 | 9.3378 | 9.3378 | 0.0 | 96.68 Neigh | 0.15117 | 0.15117 | 0.15117 | 0.0 | 1.57 Comm | 0.04661 | 0.04661 | 0.04661 | 0.0 | 0.48 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.01 Other | | 0.1217 | | | 1.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136775 ave 136775 max 136775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136775 Ave neighs/atom = 1179.09 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 : 120035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120035 -13.742398 -13.742398 -7.6263146 1.7287276 -0.12988847 -24.477783 -13.742398 0 120100 -13.742716 -13.742716 -0.11450393 -0.014215101 -0.3444447 0.015148017 -13.742716 0 120200 -13.742733 -13.742733 0.0094715554 0.017357375 -0.01034878 0.021406071 -13.742733 0 120300 -13.742733 -13.742733 0.0014389468 0.0016875353 0.0077248843 -0.005095579 -13.742733 0 120400 -13.742733 -13.742733 -0.0067092014 -0.0090144141 -0.010882527 -0.00023066325 -13.742733 0 120500 -13.742733 -13.742733 -0.00046670597 -0.00028962943 -0.0007832493 -0.0003272392 -13.742733 0 120600 -13.742733 -13.742733 -0.00019245018 -0.00018809704 -7.26753e-05 -0.00031657819 -13.742733 0 120700 -13.742733 -13.742733 -1.4050191e-06 -5.5630509e-06 1.5617104e-05 -1.4269111e-05 -13.742733 0 120771 -13.742733 -13.742733 -8.7442469e-08 -1.8908435e-07 -5.4113926e-07 4.678962e-07 -13.742733 0 Loop time of 18.5328 on 1 procs for 736 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.742398169 -13.7427326997 -13.7427326997 Force two-norm initial, final = 0.0810605 1.91169e-08 Force max component initial, final = 0.07949 3.62701e-09 Final line search alpha, max atom move = 0.5 1.8135e-09 Iterations, force evaluations = 736 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.061 | 18.061 | 18.061 | 0.0 | 97.45 Neigh | 0.042457 | 0.042457 | 0.042457 | 0.0 | 0.23 Comm | 0.13437 | 0.13437 | 0.13437 | 0.0 | 0.73 Output | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.00 Modify | 0.0015669 | 0.0015669 | 0.0015669 | 0.0 | 0.01 Other | | 0.2932 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136817 ave 136817 max 136817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136817 Ave neighs/atom = 1179.46 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 : 120771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120771 -13.748204 -13.748204 -9.2516492 1.7043927 -0.13044867 -29.328892 -13.748204 0 120800 -13.748647 -13.748647 -2.0266966 -2.2646761 4.1282592 -7.9436731 -13.748647 0 120900 -13.748694 -13.748694 0.22260973 0.27806769 0.13223493 0.25752658 -13.748694 0 121000 -13.748694 -13.748694 0.0024084836 0.0050000603 0.0072851074 -0.0050597168 -13.748694 0 121100 -13.748694 -13.748694 -0.00026984757 0.0024298889 0.00447928 -0.0077187116 -13.748694 0 121200 -13.748694 -13.748694 0.0035307182 0.0022695471 0.0025534886 0.0057691188 -13.748694 0 121300 -13.748694 -13.748694 0.0014829822 0.00041534878 3.5215659e-05 0.0039983821 -13.748694 0 121400 -13.748694 -13.748694 0.00031320543 -0.00068886713 -0.00051413993 0.0021426234 -13.748694 0 121477 -13.748694 -13.748694 -1.9408415e-06 -1.3672053e-05 6.4616371e-06 1.3878913e-06 -13.748694 0 Loop time of 19.9142 on 1 procs for 706 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7482042174 -13.7486943579 -13.7486943579 Force two-norm initial, final = 0.0970389 6.26694e-07 Force max component initial, final = 0.095211 1.05729e-07 Final line search alpha, max atom move = 0.5 5.28645e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.389 | 19.389 | 19.389 | 0.0 | 97.36 Neigh | 0.11526 | 0.11526 | 0.11526 | 0.0 | 0.58 Comm | 0.10984 | 0.10984 | 0.10984 | 0.0 | 0.55 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.0014374 | 0.0014374 | 0.0014374 | 0.0 | 0.01 Other | | 0.2988 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136897 ave 136897 max 136897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136897 Ave neighs/atom = 1180.15 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 : 121477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121477 -13.755178 -13.755178 -10.850362 1.5369909 -0.088490167 -33.999587 -13.755178 0 121500 -13.755756 -13.755756 -1.919743 -1.1080759 -1.4898762 -3.1612768 -13.755756 0 121600 -13.755851 -13.755851 -0.034079255 0.062285383 -0.187229 0.022705849 -13.755851 0 121700 -13.755852 -13.755852 0.035313347 -0.019333579 0.11485714 0.010416483 -13.755852 0 121800 -13.755852 -13.755852 0.01293861 0.025701535 -0.0033528953 0.016467191 -13.755852 0 121900 -13.755852 -13.755852 0.0040422542 0.0039293273 0.00080067976 0.0073967557 -13.755852 0 122000 -13.755852 -13.755852 -0.0049752934 0.0040485436 -0.013786911 -0.0051875126 -13.755852 0 122100 -13.755852 -13.755852 0.0022683528 0.0074488719 0.0018382921 -0.0024821056 -13.755852 0 122200 -13.755852 -13.755852 -0.00035750001 0.0020965973 -0.00041537 -0.0027537274 -13.755852 0 122218 -13.755852 -13.755852 -8.587573e-07 -2.0520173e-05 -1.3160866e-05 3.1104768e-05 -13.755852 0 Loop time of 20.7066 on 1 procs for 741 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7551775089 -13.7558517071 -13.7558517071 Force two-norm initial, final = 0.112412 7.65303e-07 Force max component initial, final = 0.110328 1.96315e-07 Final line search alpha, max atom move = 0.5 9.81575e-08 Iterations, force evaluations = 741 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.148 | 20.148 | 20.148 | 0.0 | 97.30 Neigh | 0.075221 | 0.075221 | 0.075221 | 0.0 | 0.36 Comm | 0.15711 | 0.15711 | 0.15711 | 0.0 | 0.76 Output | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.00 Modify | 0.0014977 | 0.0014977 | 0.0014977 | 0.0 | 0.01 Other | | 0.3241 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136921 ave 136921 max 136921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136921 Ave neighs/atom = 1180.35 Neighbor list builds = 33 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 : 122218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122218 -13.763358 -13.763358 -12.41724 1.1571393 0.044831204 -38.45369 -13.763358 0 122300 -13.764229 -13.764229 0.26064496 0.19923619 1.024273 -0.44157433 -13.764229 0 122400 -13.764239 -13.764239 -0.0045513227 -0.078960065 0.18789474 -0.12258864 -13.764239 0 122500 -13.76424 -13.76424 2.7736216e-05 -0.0065556131 0.0055380922 0.0011007295 -13.76424 0 122600 -13.76424 -13.76424 -0.0018329843 0.0023962309 0.0049577963 -0.01285298 -13.76424 0 122700 -13.76424 -13.76424 -0.0010750162 -0.0013317667 -0.0017600231 -0.00013325888 -13.76424 0 122800 -13.76424 -13.76424 0.0009275056 -0.00013353574 0.00017289218 0.0027431604 -13.76424 0 122900 -13.76424 -13.76424 0.00018611804 0.00034207779 0.00026747182 -5.1195496e-05 -13.76424 0 122924 -13.76424 -13.76424 -4.4378997e-07 2.9639012e-06 -3.8033679e-06 -4.9190311e-07 -13.76424 0 Loop time of 20.3643 on 1 procs for 706 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7633579923 -13.7642395828 -13.7642395828 Force two-norm initial, final = 0.127055 2.6833e-07 Force max component initial, final = 0.124721 5.50404e-08 Final line search alpha, max atom move = 0.5 2.75202e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.833 | 19.833 | 19.833 | 0.0 | 97.39 Neigh | 0.10829 | 0.10829 | 0.10829 | 0.0 | 0.53 Comm | 0.11387 | 0.11387 | 0.11387 | 0.0 | 0.56 Output | 0.014655 | 0.014655 | 0.014655 | 0.0 | 0.07 Modify | 0.0015237 | 0.0015237 | 0.0015237 | 0.0 | 0.01 Other | | 0.2925 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136951 ave 136951 max 136951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136951 Ave neighs/atom = 1180.61 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 : 122924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122924 -13.772739 -13.772739 -13.87131 0.43195319 0.28469156 -42.330575 -13.772739 0 123000 -13.773809 -13.773809 -0.28157294 0.10025872 1.145579 -2.0905566 -13.773809 0 123100 -13.773834 -13.773834 0.0044926522 0.11172851 -0.14622721 0.047976655 -13.773834 0 123200 -13.773835 -13.773835 -0.07110025 -0.031276048 -0.10578497 -0.076239729 -13.773835 0 123300 -13.773835 -13.773835 -0.089745924 -0.072889061 -0.10148456 -0.094864152 -13.773835 0 123400 -13.773835 -13.773835 -0.014200657 0.020859304 -0.036256766 -0.027204508 -13.773835 0 123500 -13.773835 -13.773835 -0.001052402 -0.0042727271 0.0037551138 -0.0026395926 -13.773835 0 123600 -13.773835 -13.773835 -3.1177309e-05 0.00074202507 -0.00045953936 -0.00037601764 -13.773835 0 123689 -13.773835 -13.773835 -6.7253185e-05 -8.0015606e-05 -5.3536291e-05 -6.8207659e-05 -13.773835 0 Loop time of 18.3709 on 1 procs for 765 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 = -13.7727388475 -13.773834852 -13.773834852 Force two-norm initial, final = 0.13981 3.83358e-07 Force max component initial, final = 0.137222 2.59206e-07 Final line search alpha, max atom move = 1 2.59206e-07 Iterations, force evaluations = 765 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.744 | 17.744 | 17.744 | 0.0 | 96.59 Neigh | 0.10743 | 0.10743 | 0.10743 | 0.0 | 0.58 Comm | 0.12576 | 0.12576 | 0.12576 | 0.0 | 0.68 Output | 0.020288 | 0.020288 | 0.020288 | 0.0 | 0.11 Modify | 0.0086904 | 0.0086904 | 0.0086904 | 0.0 | 0.05 Other | | 0.3651 | | | 1.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137084 ave 137084 max 137084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137084 Ave neighs/atom = 1181.76 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 : 123689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123689 -13.783211 -13.783211 -15.074934 -0.66984914 0.71423294 -45.269187 -13.783211 0 123700 -13.784233 -13.784233 -14.447512 -13.386161 -14.118555 -15.837819 -13.784233 0 123800 -13.784488 -13.784488 0.41581436 1.0479184 1.0120986 -0.81257391 -13.784488 0 123900 -13.784499 -13.784499 0.057427031 0.040077649 0.039563145 0.092640298 -13.784499 0 124000 -13.784499 -13.784499 -0.0033731274 -0.019625777 -0.020901969 0.030408364 -13.784499 0 124100 -13.784499 -13.784499 -0.00010203543 0.0013839334 0.001858279 -0.0035483187 -13.784499 0 124200 -13.784499 -13.784499 0.00018152361 -3.3441428e-05 3.0959683e-05 0.00054705256 -13.784499 0 124300 -13.784499 -13.784499 -0.00048346729 -0.00011942441 -0.0003228908 -0.0010080866 -13.784499 0 124395 -13.784499 -13.784499 -8.1185699e-09 -7.5419355e-07 8.5548086e-07 -1.2564302e-07 -13.784499 0 Loop time of 15.9233 on 1 procs for 706 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7832111908 -13.7844987155 -13.7844987155 Force two-norm initial, final = 0.14954 4.9407e-08 Force max component initial, final = 0.146661 1.14031e-08 Final line search alpha, max atom move = 0.5 5.70155e-09 Iterations, force evaluations = 706 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.35 | 15.35 | 15.35 | 0.0 | 96.40 Neigh | 0.20516 | 0.20516 | 0.20516 | 0.0 | 1.29 Comm | 0.10523 | 0.10523 | 0.10523 | 0.0 | 0.66 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.01 Other | | 0.2611 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137164 ave 137164 max 137164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137164 Ave neighs/atom = 1182.45 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 : 124395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124395 -13.794485 -13.794485 -15.823032 -2.2220824 1.3930508 -46.640063 -13.794485 0 124400 -13.795392 -13.795392 6.1904026 16.888777 17.366862 -15.684431 -13.795392 0 124500 -13.795876 -13.795876 -0.56947899 -0.9639594 -1.0096585 0.26518095 -13.795876 0 124600 -13.795886 -13.795886 0.077215386 0.11012005 0.25087772 -0.12935161 -13.795886 0 124700 -13.795886 -13.795886 0.013441522 0.0057257819 0.0058495402 0.028749243 -13.795886 0 124747 -13.795886 -13.795886 0.00090388839 0.00060450108 0.00055833512 0.001548829 -13.795886 0 Loop time of 9.0248 on 1 procs for 352 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 = -13.7944852096 -13.7958863494 -13.7958863494 Force two-norm initial, final = 0.154277 8.71152e-06 Force max component initial, final = 0.151008 5.01508e-06 Final line search alpha, max atom move = 1 5.01508e-06 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6845 | 8.6845 | 8.6845 | 0.0 | 96.23 Neigh | 0.16097 | 0.16097 | 0.16097 | 0.0 | 1.78 Comm | 0.049732 | 0.049732 | 0.049732 | 0.0 | 0.55 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.01 Other | | 0.1287 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137196 ave 137196 max 137196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137196 Ave neighs/atom = 1182.72 Neighbor list builds = 62 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124747 -13.805972 -13.805972 -15.814651 -4.3700651 2.4995483 -45.573437 -13.805972 0 124800 -13.807285 -13.807285 -0.22426173 -0.67633279 0.15768422 -0.15413661 -13.807285 0 124900 -13.807334 -13.807334 0.16452902 0.10118538 0.27141116 0.12099053 -13.807334 0 125000 -13.807335 -13.807335 -0.084195706 -0.10378481 -0.2788715 0.13006919 -13.807335 0 125100 -13.807335 -13.807335 0.00056119998 -0.037191618 -0.0014209486 0.040296166 -13.807335 0 125200 -13.807335 -13.807335 -0.001384448 -0.0082274979 -0.00012519622 0.0041993501 -13.807335 0 125300 -13.807335 -13.807335 6.3625338e-06 -0.00015724366 0.00032871225 -0.00015238099 -13.807335 0 125386 -13.807335 -13.807335 -1.6901918e-05 6.7915159e-06 -9.8968582e-05 4.1471311e-05 -13.807335 0 Loop time of 15.6681 on 1 procs for 639 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 = -13.8059719014 -13.8073348681 -13.8073348681 Force two-norm initial, final = 0.151408 3.54136e-07 Force max component initial, final = 0.147461 3.2004e-07 Final line search alpha, max atom move = 1 3.2004e-07 Iterations, force evaluations = 639 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.234 | 15.234 | 15.234 | 0.0 | 97.23 Neigh | 0.13239 | 0.13239 | 0.13239 | 0.0 | 0.84 Comm | 0.10679 | 0.10679 | 0.10679 | 0.0 | 0.68 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.0011902 | 0.0011902 | 0.0011902 | 0.0 | 0.01 Other | | 0.1932 | | | 1.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137414 ave 137414 max 137414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137414 Ave neighs/atom = 1184.6 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 : 125386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125386 -13.816682 -13.816682 -14.463471 -6.6339301 4.1202323 -40.876715 -13.816682 0 125400 -13.81758 -13.81758 0.98199701 0.85279198 1.1946963 0.89850277 -13.81758 0 125500 -13.817781 -13.817781 0.27419127 1.8638606 -0.67802008 -0.36326671 -13.817781 0 125600 -13.817789 -13.817789 0.008741156 0.0043224741 0.0031574932 0.018743501 -13.817789 0 125700 -13.81779 -13.81779 -0.032512599 -0.013223784 0.0041811875 -0.088495201 -13.81779 0 125800 -13.81779 -13.81779 -0.0016165718 -0.00065597109 -0.0042986921 0.00010494782 -13.81779 0 125900 -13.81779 -13.81779 0.000982755 -0.00089726524 -0.0058588045 0.0097043347 -13.81779 0 126000 -13.81779 -13.81779 0.00011693574 0.00016205156 4.2049949e-05 0.00014670572 -13.81779 0 126092 -13.81779 -13.81779 2.9310611e-07 3.3038833e-07 1.3916688e-06 -8.4273879e-07 -13.81779 0 Loop time of 18.4411 on 1 procs for 706 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.816681916 -13.8177898224 -13.8177898224 Force two-norm initial, final = 0.137374 4.93727e-07 Force max component initial, final = 0.132185 9.5872e-08 Final line search alpha, max atom move = 0.5 4.7936e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.983 | 17.983 | 17.983 | 0.0 | 97.51 Neigh | 0.11577 | 0.11577 | 0.11577 | 0.0 | 0.63 Comm | 0.093264 | 0.093264 | 0.093264 | 0.0 | 0.51 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0013027 | 0.0013027 | 0.0013027 | 0.0 | 0.01 Other | | 0.2478 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137710 ave 137710 max 137710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137710 Ave neighs/atom = 1187.16 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 : 126092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126092 -13.82527 -13.82527 -11.487764 -8.9771758 6.3062467 -31.792364 -13.82527 0 126100 -13.825711 -13.825711 1.1276515 0.30904002 0.86772832 2.206186 -13.825711 0 126200 -13.825908 -13.825908 0.72458269 -0.042430667 0.93889689 1.2772819 -13.825908 0 126300 -13.825937 -13.825937 0.13794689 -0.21460324 0.45546151 0.1729824 -13.825937 0 126400 -13.825937 -13.825937 0.032342528 0.046140943 0.025428947 0.025457694 -13.825937 0 126500 -13.825938 -13.825938 0.00046553384 -0.00061931996 0.00034630788 0.0016696136 -13.825938 0 126600 -13.825938 -13.825938 0.00055358253 0.00023829853 0.0012101106 0.00021233847 -13.825938 0 126700 -13.825938 -13.825938 0.00031220645 0.0016501876 -0.00010227178 -0.00061129646 -13.825938 0 126800 -13.825938 -13.825938 -0.00031620028 -0.00027377499 -0.00034312829 -0.00033169756 -13.825938 0 126900 -13.825938 -13.825938 -6.8314886e-06 -1.0286021e-05 -6.0130455e-06 -4.1953995e-06 -13.825938 0 127000 -13.825938 -13.825938 1.9571392e-10 2.0519874e-08 -4.1996731e-08 2.2063999e-08 -13.825938 0 127100 -13.825938 -13.825938 -4.8971057e-10 -1.7717483e-08 7.564091e-09 8.6842606e-09 -13.825938 0 127200 -13.825938 -13.825938 -3.4822706e-11 2.2724075e-10 -2.8245107e-10 -4.9257791e-11 -13.825938 0 127204 -13.825938 -13.825938 5.6430317e-11 1.8715715e-10 -7.5222867e-11 5.7356669e-11 -13.825938 0 Loop time of 29.2742 on 1 procs for 1112 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 = -13.8252703 -13.8259375428 -13.8259375428 Force two-norm initial, final = 0.110858 7.00413e-13 Force max component initial, final = 0.102756 6.04704e-13 Final line search alpha, max atom move = 1 6.04704e-13 Iterations, force evaluations = 1112 2219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.556 | 28.556 | 28.556 | 0.0 | 97.55 Neigh | 0.13783 | 0.13783 | 0.13783 | 0.0 | 0.47 Comm | 0.14684 | 0.14684 | 0.14684 | 0.0 | 0.50 Output | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.00 Modify | 0.0020339 | 0.0020339 | 0.0020339 | 0.0 | 0.01 Other | | 0.4314 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137710 ave 137710 max 137710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137710 Ave neighs/atom = 1187.16 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 : 127204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127204 -13.830435 -13.830435 -6.8569847 -10.759311 8.767662 -18.579305 -13.830435 0 127300 -13.830664 -13.830664 -0.13064359 -0.14674425 -0.22806444 -0.017122086 -13.830664 0 127400 -13.830664 -13.830664 -0.017713582 0.012147239 -0.05929989 -0.0059880962 -13.830664 0 127500 -13.830665 -13.830665 -0.0036107298 0.0032457679 -0.015151664 0.0010737064 -13.830665 0 127600 -13.830665 -13.830665 0.0015480689 0.0029021048 -0.0035927052 0.0053348072 -13.830665 0 127700 -13.830665 -13.830665 0.0016400094 0.0052559463 0.0040678461 -0.0044037642 -13.830665 0 127800 -13.830665 -13.830665 0.0011287687 -0.0015120972 0.0025148426 0.0023835607 -13.830665 0 127845 -13.830665 -13.830665 -0.00014331121 0.0002117496 -0.00036982585 -0.00027185739 -13.830665 0 Loop time of 14.9199 on 1 procs for 641 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8304351663 -13.8306645094 -13.8306645094 Force two-norm initial, final = 0.0760309 2.0554e-06 Force max component initial, final = 0.0600269 1.19431e-06 Final line search alpha, max atom move = 1 1.19431e-06 Iterations, force evaluations = 641 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.541 | 14.541 | 14.541 | 0.0 | 97.46 Neigh | 0.059399 | 0.059399 | 0.059399 | 0.0 | 0.40 Comm | 0.11 | 0.11 | 0.11 | 0.0 | 0.74 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.00 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.01 Other | | 0.2079 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137713 ave 137713 max 137713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137713 Ave neighs/atom = 1187.18 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 : 127845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127845 -13.831634 -13.831634 -1.4860552 -11.476122 10.906316 -3.8883592 -13.831634 0 127900 -13.831653 -13.831653 0.042518494 -0.015995972 0.14713316 -0.0035817046 -13.831653 0 128000 -13.831653 -13.831653 0.021995308 0.0073112592 0.024900257 0.033774408 -13.831653 0 128100 -13.831653 -13.831653 0.0096256099 0.012876945 0.0057332055 0.010266679 -13.831653 0 128200 -13.831653 -13.831653 0.0024023864 0.0023724574 0.0025129526 0.0023217492 -13.831653 0 128241 -13.831653 -13.831653 -0.00031441787 0.00088337793 -0.0025564831 0.00072985154 -13.831653 0 Loop time of 10.1416 on 1 procs for 396 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 = -13.8316344362 -13.8316531521 -13.8316531521 Force two-norm initial, final = 0.0527295 9.1235e-06 Force max component initial, final = 0.0370697 8.2553e-06 Final line search alpha, max atom move = 1 8.2553e-06 Iterations, force evaluations = 396 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9365 | 9.9365 | 9.9365 | 0.0 | 97.98 Neigh | 0.0046947 | 0.0046947 | 0.0046947 | 0.0 | 0.05 Comm | 0.055671 | 0.055671 | 0.055671 | 0.0 | 0.55 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.01 Other | | 0.1439 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137742 ave 137742 max 137742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137742 Ave neighs/atom = 1187.43 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 : 128241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128241 -13.828957 -13.828957 4.067491 0.76969815 0.49022007 10.942555 -13.828957 0 128300 -13.829025 -13.829025 -0.020228418 -0.021699626 -0.11173268 0.072747055 -13.829025 0 128400 -13.829027 -13.829027 -0.091059648 -0.075424044 0.0010704164 -0.19882532 -13.829027 0 128500 -13.829027 -13.829027 -0.038224829 0.064977815 -0.028694785 -0.15095752 -13.829027 0 128600 -13.829028 -13.829028 -0.010111627 0.0079471849 -0.03586663 -0.0024154351 -13.829028 0 128700 -13.829028 -13.829028 0.0019668177 -0.01186633 -0.029814055 0.047580838 -13.829028 0 128800 -13.829028 -13.829028 0.0072399828 0.005334786 0.018121876 -0.001736714 -13.829028 0 128900 -13.829028 -13.829028 -0.011625321 -0.0088388738 -0.0073025635 -0.018734525 -13.829028 0 129000 -13.829028 -13.829028 -0.0025054458 -0.000871218 -0.00026493942 -0.0063801801 -13.829028 0 129100 -13.829028 -13.829028 0.0002637664 0.0008361368 0.0015084863 -0.0015533239 -13.829028 0 129200 -13.829028 -13.829028 0.00017042132 0.0007956917 0.00042249786 -0.0007069256 -13.829028 0 129266 -13.829028 -13.829028 -0.00031802298 -0.00063746416 -0.00043914007 0.00012253528 -13.829028 0 Loop time of 25.7696 on 1 procs for 1025 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8289565884 -13.8290284435 -13.8290284435 Force two-norm initial, final = 0.0362903 2.61036e-06 Force max component initial, final = 0.0353446 2.05929e-06 Final line search alpha, max atom move = 1 2.05929e-06 Iterations, force evaluations = 1025 2049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.141 | 25.141 | 25.141 | 0.0 | 97.56 Neigh | 0.019619 | 0.019619 | 0.019619 | 0.0 | 0.08 Comm | 0.14198 | 0.14198 | 0.14198 | 0.0 | 0.55 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.0018237 | 0.0018237 | 0.0018237 | 0.0 | 0.01 Other | | 0.4651 | | | 1.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137742 ave 137742 max 137742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137742 Ave neighs/atom = 1187.43 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129266 -13.826257 -13.826257 4.177804 -10.427385 11.430595 11.530202 -13.826257 0 129300 -13.826338 -13.826338 0.03117389 0.022077506 -0.0052005915 0.076644755 -13.826338 0 129400 -13.826343 -13.826343 -0.0043373388 -0.059043442 0.04923911 -0.0032076847 -13.826343 0 129500 -13.826343 -13.826343 -8.8836168e-05 -0.0010532316 0.00019977363 0.0005869495 -13.826343 0 129600 -13.826343 -13.826343 2.8727329e-05 -0.0001747235 -4.5475839e-05 0.00030638133 -13.826343 0 129636 -13.826343 -13.826343 -3.9431366e-08 6.3260264e-07 -1.3815176e-06 6.3062085e-07 -13.826343 0 Loop time of 9.5096 on 1 procs for 370 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8262570376 -13.826343119 -13.826343119 Force two-norm initial, final = 0.0628477 1.16131e-08 Force max component initial, final = 0.0372471 4.46242e-09 Final line search alpha, max atom move = 0.5 2.23121e-09 Iterations, force evaluations = 370 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2985 | 9.2985 | 9.2985 | 0.0 | 97.78 Neigh | 0.039495 | 0.039495 | 0.039495 | 0.0 | 0.42 Comm | 0.044318 | 0.044318 | 0.044318 | 0.0 | 0.47 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.00 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.01 Other | | 0.1262 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137662 ave 137662 max 137662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137662 Ave neighs/atom = 1186.74 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 : 129636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129636 -13.82174 -13.82174 6.9996147 -9.2744458 11.221606 19.051684 -13.82174 0 129700 -13.821949 -13.821949 -0.068307501 -0.30902489 0.054911597 0.049190787 -13.821949 0 129800 -13.821953 -13.821953 -0.0028860372 0.021822047 0.077206252 -0.10768641 -13.821953 0 129900 -13.821953 -13.821953 0.0033891265 0.0052492537 0.0055407464 -0.00062262051 -13.821953 0 129989 -13.821953 -13.821953 -3.5039623e-05 -6.6040603e-05 -6.3064099e-05 2.3985833e-05 -13.821953 0 Loop time of 10.0242 on 1 procs for 353 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8217396532 -13.8219527029 -13.8219527029 Force two-norm initial, final = 0.0785896 7.29099e-07 Force max component initial, final = 0.0615518 2.13454e-07 Final line search alpha, max atom move = 0.5 1.06727e-07 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7182 | 9.7182 | 9.7182 | 0.0 | 96.95 Neigh | 0.067659 | 0.067659 | 0.067659 | 0.0 | 0.67 Comm | 0.08201 | 0.08201 | 0.08201 | 0.0 | 0.82 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.00 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.01 Other | | 0.1555 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137742 ave 137742 max 137742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137742 Ave neighs/atom = 1187.43 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 : 129989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129989 -13.816699 -13.816699 8.1134933 -7.7662278 10.132539 21.974169 -13.816699 0 130000 -13.816904 -13.816904 -3.8534746 -11.007102 5.9627197 -6.5160416 -13.816904 0 130100 -13.81697 -13.81697 0.14481141 -0.13308007 0.27891359 0.28860071 -13.81697 0 130200 -13.816971 -13.816971 0.0059457166 -0.0022368522 0.017776238 0.0022977641 -13.816971 0 130300 -13.816971 -13.816971 -0.026986203 -0.062522244 -0.01961744 0.0011810749 -13.816971 0 130400 -13.816971 -13.816971 -0.00028312752 -0.00019077082 -0.00066124667 2.6349356e-06 -13.816971 0 130500 -13.816971 -13.816971 -2.8043409e-06 -9.2209937e-06 -5.6712147e-06 6.4791856e-06 -13.816971 0 130600 -13.816971 -13.816971 -7.7452563e-09 -2.142231e-08 -1.3094207e-08 1.1280748e-08 -13.816971 0 130655 -13.816971 -13.816971 9.1308841e-10 2.1889541e-09 5.9925772e-11 4.9038535e-10 -13.816971 0 Loop time of 15.0436 on 1 procs for 666 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 = -13.8166991092 -13.8169707531 -13.8169707531 Force two-norm initial, final = 0.083503 2.20729e-11 Force max component initial, final = 0.0710082 7.07638e-12 Final line search alpha, max atom move = 1 7.07638e-12 Iterations, force evaluations = 666 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.676 | 14.676 | 14.676 | 0.0 | 97.56 Neigh | 0.04102 | 0.04102 | 0.04102 | 0.0 | 0.27 Comm | 0.091956 | 0.091956 | 0.091956 | 0.0 | 0.61 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0011249 | 0.0011249 | 0.0011249 | 0.0 | 0.01 Other | | 0.2329 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137654 ave 137654 max 137654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137654 Ave neighs/atom = 1186.67 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 : 130655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130655 -13.811948 -13.811948 7.7736394 -6.2905966 8.503135 21.10838 -13.811948 0 130700 -13.812184 -13.812184 -1.1394589 -1.6012866 -0.56559618 -1.251494 -13.812184 0 130800 -13.812197 -13.812197 -0.18479262 -0.10744869 -0.033284725 -0.41364444 -13.812197 0 130900 -13.812197 -13.812197 0.043637596 0.047825768 0.0603708 0.02271622 -13.812197 0 131000 -13.812197 -13.812197 0.0063503608 -0.015904514 -0.037045974 0.07200157 -13.812197 0 131100 -13.812197 -13.812197 -0.0023697596 0.0031246404 0.025273993 -0.035507912 -13.812197 0 131200 -13.812197 -13.812197 -0.005507826 -0.0083837472 -0.005478071 -0.0026616599 -13.812197 0 131300 -13.812197 -13.812197 6.3914613e-05 -2.7858196e-05 6.6325889e-05 0.00015327615 -13.812197 0 131361 -13.812197 -13.812197 -7.3976671e-07 -1.2460028e-06 4.4215673e-07 -1.4154541e-06 -13.812197 0 Loop time of 16.306 on 1 procs for 706 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8119482906 -13.8121970566 -13.8121970566 Force two-norm initial, final = 0.0776759 2.11336e-07 Force max component initial, final = 0.0682269 5.36523e-08 Final line search alpha, max atom move = 0.5 2.68261e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.932 | 15.932 | 15.932 | 0.0 | 97.71 Neigh | 0.074359 | 0.074359 | 0.074359 | 0.0 | 0.46 Comm | 0.08121 | 0.08121 | 0.08121 | 0.0 | 0.50 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.0013354 | 0.0013354 | 0.0013354 | 0.0 | 0.01 Other | | 0.2163 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137447 ave 137447 max 137447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137447 Ave neighs/atom = 1184.89 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 : 131361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131361 -13.807948 -13.807948 6.7115268 -4.6798305 6.7007523 18.113659 -13.807948 0 131400 -13.808117 -13.808117 1.2305478 3.2638163 -2.3306875 2.7585144 -13.808117 0 131500 -13.808128 -13.808128 -0.23756842 -0.049868787 -0.097872118 -0.56496435 -13.808128 0 131600 -13.808129 -13.808129 8.1081234e-05 0.0023024961 -0.0024120765 0.00035282406 -13.808129 0 131700 -13.808129 -13.808129 0.027170652 0.0231685 0.03099724 0.027346215 -13.808129 0 131800 -13.808129 -13.808129 0.00012844866 0.00059360312 -8.4888078e-05 -0.00012336907 -13.808129 0 131900 -13.808129 -13.808129 -1.5131745e-06 1.3779067e-05 -2.1814145e-05 3.4955542e-06 -13.808129 0 132000 -13.808129 -13.808129 1.8416379e-09 -4.7532701e-08 1.9176596e-09 5.1139955e-08 -13.808129 0 132100 -13.808129 -13.808129 -3.0184306e-08 -3.5527032e-08 -6.7006136e-08 1.198025e-08 -13.808129 0 132149 -13.808129 -13.808129 -8.0952238e-11 -7.9287364e-10 -4.6518293e-10 1.0151999e-09 -13.808129 0 Loop time of 20.7891 on 1 procs for 788 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8079478145 -13.8081289735 -13.8081289735 Force two-norm initial, final = 0.0654134 8.19627e-12 Force max component initial, final = 0.0585611 3.28201e-12 Final line search alpha, max atom move = 0.5 1.641e-12 Iterations, force evaluations = 788 1575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.362 | 20.362 | 20.362 | 0.0 | 97.95 Neigh | 0.029211 | 0.029211 | 0.029211 | 0.0 | 0.14 Comm | 0.12385 | 0.12385 | 0.12385 | 0.0 | 0.60 Output | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.00 Modify | 0.0016897 | 0.0016897 | 0.0016897 | 0.0 | 0.01 Other | | 0.2715 | | | 1.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137359 ave 137359 max 137359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137359 Ave neighs/atom = 1184.13 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 : 132149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132149 -13.804942 -13.804942 5.0500353 -3.3260882 4.7775359 13.698658 -13.804942 0 132200 -13.805037 -13.805037 -0.33800968 -0.75284263 -0.34793665 0.086750238 -13.805037 0 132300 -13.805042 -13.805042 -0.030131075 -0.35283005 -0.11732657 0.3797634 -13.805042 0 132400 -13.805044 -13.805044 -0.1587023 -0.19679532 -0.17302353 -0.10628805 -13.805044 0 132500 -13.805046 -13.805046 -0.10030355 -0.19809852 -0.20388357 0.10107145 -13.805046 0 132600 -13.805046 -13.805046 0.0079665164 0.015919091 -0.0039673644 0.011947822 -13.805046 0 132700 -13.805046 -13.805046 5.0773149e-05 8.4545164e-05 0.00022871869 -0.00016094441 -13.805046 0 132800 -13.805046 -13.805046 3.7143651e-06 4.4024137e-07 6.7754733e-06 3.9273807e-06 -13.805046 0 132855 -13.805046 -13.805046 1.1424588e-09 3.0457111e-08 -5.4730458e-09 -2.1556688e-08 -13.805046 0 Loop time of 18.1584 on 1 procs for 706 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8049423729 -13.8050464496 -13.8050464496 Force two-norm initial, final = 0.0490127 2.43039e-09 Force max component initial, final = 0.0442967 6.4672e-10 Final line search alpha, max atom move = 0.5 3.2336e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.618 | 17.618 | 17.618 | 0.0 | 97.03 Neigh | 0.017039 | 0.017039 | 0.017039 | 0.0 | 0.09 Comm | 0.13171 | 0.13171 | 0.13171 | 0.0 | 0.73 Output | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.00 Modify | 0.0015249 | 0.0015249 | 0.0015249 | 0.0 | 0.01 Other | | 0.3895 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137279 ave 137279 max 137279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137279 Ave neighs/atom = 1183.44 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 : 132855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132855 -13.803051 -13.803051 3.1833791 -2.0363759 2.933914 8.6525991 -13.803051 0 132900 -13.803091 -13.803091 0.05985235 0.089773847 0.01770116 0.072082044 -13.803091 0 133000 -13.803092 -13.803092 0.078212557 0.10586671 0.026092079 0.10267888 -13.803092 0 133100 -13.803092 -13.803092 0.052006949 0.059255903 0.050894854 0.045870092 -13.803092 0 133200 -13.803093 -13.803093 0.058027797 0.080760922 0.039948372 0.053374095 -13.803093 0 133300 -13.803093 -13.803093 -0.0056152139 -0.0027498386 0.0076513227 -0.021747126 -13.803093 0 133400 -13.803093 -13.803093 -0.00081883754 -0.0033604207 -0.00072078066 0.0016246888 -13.803093 0 133500 -13.803093 -13.803093 -0.00019290854 0.00045607396 -0.00060033799 -0.00043446159 -13.803093 0 133523 -13.803093 -13.803093 0.00034504275 -0.00025025218 0.0010351006 0.00025027977 -13.803093 0 Loop time of 15.9747 on 1 procs for 668 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 = -13.8030512775 -13.8030930631 -13.8030930631 Force two-norm initial, final = 0.0308272 4.3387e-06 Force max component initial, final = 0.027984 3.34798e-06 Final line search alpha, max atom move = 1 3.34798e-06 Iterations, force evaluations = 668 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.617 | 15.617 | 15.617 | 0.0 | 97.76 Neigh | 0.041757 | 0.041757 | 0.041757 | 0.0 | 0.26 Comm | 0.086974 | 0.086974 | 0.086974 | 0.0 | 0.54 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.00 Modify | 0.0013554 | 0.0013554 | 0.0013554 | 0.0 | 0.01 Other | | 0.2276 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137303 ave 137303 max 137303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137303 Ave neighs/atom = 1183.65 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 : 133523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133523 -13.802331 -13.802331 1.2373859 -0.73293216 1.1214776 3.3236122 -13.802331 0 133600 -13.802337 -13.802337 -0.17869864 -0.35732843 -0.01501077 -0.16375673 -13.802337 0 133700 -13.802337 -13.802337 -6.2582855e-05 -0.019196189 -0.044108159 0.0631166 -13.802337 0 133800 -13.802337 -13.802337 0.0040952298 0.023753468 0.0016782599 -0.013146038 -13.802337 0 133900 -13.802337 -13.802337 0.0033280365 0.007028741 0.0018357267 0.001119642 -13.802337 0 134000 -13.802337 -13.802337 -0.00080487802 -3.2322898e-05 0.00076265425 -0.0031449654 -13.802337 0 134100 -13.802337 -13.802337 -0.0022599686 -0.0021836117 -0.0021587026 -0.0024375917 -13.802337 0 134200 -13.802337 -13.802337 -0.00049022461 2.9007093e-05 -0.0011146792 -0.00038500171 -13.802337 0 134227 -13.802337 -13.802337 8.284542e-06 4.367821e-05 -2.5053863e-05 6.2292784e-06 -13.802337 0 Loop time of 17.4637 on 1 procs for 704 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8023309348 -13.8023371973 -13.8023371973 Force two-norm initial, final = 0.011804 5.53037e-07 Force max component initial, final = 0.0107502 1.41284e-07 Final line search alpha, max atom move = 0.5 7.06422e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.069 | 17.069 | 17.069 | 0.0 | 97.74 Neigh | 0.0099642 | 0.0099642 | 0.0099642 | 0.0 | 0.06 Comm | 0.10595 | 0.10595 | 0.10595 | 0.0 | 0.61 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.00 Modify | 0.01378 | 0.01378 | 0.01378 | 0.0 | 0.08 Other | | 0.2644 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137365 ave 137365 max 137365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137365 Ave neighs/atom = 1184.18 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134227 -13.802797 -13.802797 -0.72356917 0.46334711 -0.64652812 -1.9875265 -13.802797 0 134300 -13.802799 -13.802799 0.002239512 0.0061175429 0.0019219752 -0.0013209821 -13.802799 0 134400 -13.802799 -13.802799 0.0098171463 0.0037478717 0.011690072 0.014013496 -13.802799 0 134500 -13.802799 -13.802799 5.0940021e-06 8.127854e-06 -1.6785585e-07 7.3220081e-06 -13.802799 0 134582 -13.802799 -13.802799 -6.108342e-09 -1.0872115e-08 -4.4041038e-09 -3.048807e-09 -13.802799 0 Loop time of 8.93698 on 1 procs for 355 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8027971135 -13.8027994025 -13.8027994025 Force two-norm initial, final = 0.00705152 4.48838e-09 Force max component initial, final = 0.00642892 9.02774e-10 Final line search alpha, max atom move = 0.5 4.51387e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7471 | 8.7471 | 8.7471 | 0.0 | 97.88 Neigh | 0.003902 | 0.003902 | 0.003902 | 0.0 | 0.04 Comm | 0.056687 | 0.056687 | 0.056687 | 0.0 | 0.63 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.01 Other | | 0.1284 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137293 ave 137293 max 137293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137293 Ave neighs/atom = 1183.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134582 -13.804438 -13.804438 -2.564959 1.6775212 -2.3320829 -7.0403154 -13.804438 0 134600 -13.804464 -13.804464 -0.061536585 -0.4259916 0.23081415 0.01056769 -13.804464 0 134700 -13.804468 -13.804468 0.054323497 0.066824421 -0.034771813 0.13091788 -13.804468 0 134800 -13.804468 -13.804468 0.026373179 -0.0054441507 0.029766735 0.054796951 -13.804468 0 134900 -13.804468 -13.804468 0.0072633307 -0.0013700859 0.030610726 -0.007450648 -13.804468 0 135000 -13.804468 -13.804468 -0.0014907115 -0.00054224478 -0.00029447419 -0.0036354155 -13.804468 0 135100 -13.804468 -13.804468 0.0011999831 0.0006815162 0.0012209561 0.0016974769 -13.804468 0 135200 -13.804468 -13.804468 1.9939162e-06 -0.0003768935 0.00022701502 0.00015586022 -13.804468 0 135300 -13.804468 -13.804468 -4.3591222e-08 -2.4916894e-07 -2.7910262e-07 3.9749789e-07 -13.804468 0 135301 -13.804468 -13.804468 -4.3591222e-08 -2.4916894e-07 -2.7910262e-07 3.9749789e-07 -13.804468 0 Loop time of 16.8284 on 1 procs for 719 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8044384463 -13.8044679593 -13.8044679593 Force two-norm initial, final = 0.0250522 1.59925e-07 Force max component initial, final = 0.0227723 4.04735e-08 Final line search alpha, max atom move = 0.5 2.02367e-08 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.424 | 16.424 | 16.424 | 0.0 | 97.60 Neigh | 0.019097 | 0.019097 | 0.019097 | 0.0 | 0.11 Comm | 0.10863 | 0.10863 | 0.10863 | 0.0 | 0.65 Output | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.00 Modify | 0.0014732 | 0.0014732 | 0.0014732 | 0.0 | 0.01 Other | | 0.2746 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137301 ave 137301 max 137301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137301 Ave neighs/atom = 1183.63 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135301 -13.807206 -13.807206 -4.2716016 2.9648321 -4.009968 -11.769669 -13.807206 0 135400 -13.807289 -13.807289 -0.079683178 -0.12949538 0.12135944 -0.2309136 -13.807289 0 135500 -13.807289 -13.807289 -0.087046243 0.029756297 -0.14092667 -0.14996835 -13.807289 0 135600 -13.80729 -13.80729 -0.0015067642 -0.030351978 0.13433622 -0.10850454 -13.80729 0 135700 -13.80729 -13.80729 -0.024983695 -0.026353419 -0.021429379 -0.027168286 -13.80729 0 135800 -13.80729 -13.80729 -0.0040530926 -0.0060550616 -0.0039094993 -0.002194717 -13.80729 0 135900 -13.80729 -13.80729 -0.0020642111 -0.0030059626 0.00051745254 -0.0037041233 -13.80729 0 136000 -13.80729 -13.80729 0.00010655691 0.0014300861 -0.0010369767 -7.3438619e-05 -13.80729 0 136100 -13.80729 -13.80729 -0.00011873256 -0.00014520714 -3.6420615e-05 -0.00017456993 -13.80729 0 136200 -13.80729 -13.80729 -3.1516915e-06 -2.768877e-07 -4.2725435e-06 -4.9056431e-06 -13.80729 0 136228 -13.80729 -13.80729 4.6134394e-07 7.3720166e-07 1.5493204e-07 4.9189813e-07 -13.80729 0 Loop time of 24.1605 on 1 procs for 927 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8072063896 -13.8072897116 -13.8072897116 Force two-norm initial, final = 0.0420997 4.0415e-09 Force max component initial, final = 0.0380663 2.38386e-09 Final line search alpha, max atom move = 1 2.38386e-09 Iterations, force evaluations = 927 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.624 | 23.624 | 23.624 | 0.0 | 97.78 Neigh | 0.026527 | 0.026527 | 0.026527 | 0.0 | 0.11 Comm | 0.16264 | 0.16264 | 0.16264 | 0.0 | 0.67 Output | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.00 Modify | 0.002008 | 0.002008 | 0.002008 | 0.0 | 0.01 Other | | 0.3453 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137245 ave 137245 max 137245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137245 Ave neighs/atom = 1183.15 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 : 136228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136228 -13.810989 -13.810989 -5.8231031 4.0695731 -5.6566812 -15.882201 -13.810989 0 136300 -13.811142 -13.811142 -0.49982729 -0.92351047 -0.30045377 -0.27551763 -13.811142 0 136400 -13.811143 -13.811143 0.014590482 0.0026655257 0.038910414 0.0021955049 -13.811143 0 136500 -13.811143 -13.811143 -0.014303551 -0.043931749 0.0042862689 -0.0032651733 -13.811143 0 136600 -13.811143 -13.811143 0.00066878429 0.0027686989 -0.00088891002 0.00012656396 -13.811143 0 136700 -13.811143 -13.811143 0.0014315663 0.0015919895 0.0014534457 0.0012492638 -13.811143 0 136800 -13.811143 -13.811143 -7.1686962e-05 -0.00010687679 -8.6370075e-05 -2.1814021e-05 -13.811143 0 136900 -13.811143 -13.811143 9.4141807e-06 1.8823561e-05 3.0801367e-05 -2.1382387e-05 -13.811143 0 136935 -13.811143 -13.811143 8.5823378e-08 -4.4391301e-08 4.566861e-08 2.5619283e-07 -13.811143 0 Loop time of 17.0016 on 1 procs for 707 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8109894564 -13.8111430686 -13.8111430686 Force two-norm initial, final = 0.0571013 3.05772e-08 Force max component initial, final = 0.05136 6.1555e-09 Final line search alpha, max atom move = 0.5 3.07775e-09 Iterations, force evaluations = 707 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.615 | 16.615 | 16.615 | 0.0 | 97.73 Neigh | 0.060085 | 0.060085 | 0.060085 | 0.0 | 0.35 Comm | 0.10237 | 0.10237 | 0.10237 | 0.0 | 0.60 Output | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.00 Modify | 0.0014586 | 0.0014586 | 0.0014586 | 0.0 | 0.01 Other | | 0.2217 | | | 1.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137341 ave 137341 max 137341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137341 Ave neighs/atom = 1183.97 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 : 136935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136935 -13.815567 -13.815567 -6.9343023 5.3069503 -7.2569577 -18.8529 -13.815567 0 137000 -13.815776 -13.815776 -3.6456087 -2.5792001 -5.9996996 -2.3579265 -13.815776 0 137100 -13.815787 -13.815787 -0.017491118 -0.12219723 0.004455421 0.065268457 -13.815787 0 137200 -13.815787 -13.815787 0.034829892 0.042369847 0.03840127 0.02371856 -13.815787 0 137300 -13.815787 -13.815787 0.022555397 0.0075354237 0.037995514 0.022135254 -13.815787 0 137400 -13.815787 -13.815787 0.00013126416 6.8965434e-05 8.7076708e-05 0.00023775035 -13.815787 0 137500 -13.815787 -13.815787 7.6161329e-05 -5.8803439e-05 0.00011023431 0.00017705312 -13.815787 0 137600 -13.815787 -13.815787 3.7637437e-07 5.0904386e-07 7.3603806e-07 -1.1595882e-07 -13.815787 0 137641 -13.815787 -13.815787 8.5155135e-10 -4.3270237e-08 3.5151177e-08 1.0673714e-08 -13.815787 0 Loop time of 19.4439 on 1 procs for 706 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8155667372 -13.8157874981 -13.8157874981 Force two-norm initial, final = 0.0687307 1.99238e-09 Force max component initial, final = 0.0609547 4.44737e-10 Final line search alpha, max atom move = 0.5 2.22368e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.368 | 18.368 | 18.368 | 0.0 | 94.47 Neigh | 0.074543 | 0.074543 | 0.074543 | 0.0 | 0.38 Comm | 0.23834 | 0.23834 | 0.23834 | 0.0 | 1.23 Output | 0.0013905 | 0.0013905 | 0.0013905 | 0.0 | 0.01 Modify | 0.039085 | 0.039085 | 0.039085 | 0.0 | 0.20 Other | | 0.7225 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137373 ave 137373 max 137373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137373 Ave neighs/atom = 1184.25 Neighbor list builds = 27 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137641 -13.820534 -13.820534 -7.3440714 6.7263398 -8.7286937 -20.02986 -13.820534 0 137700 -13.820779 -13.820779 0.18423178 0.1740664 0.14264867 0.23598027 -13.820779 0 137800 -13.820788 -13.820788 0.0012351472 0.0020807598 0.0075744375 -0.0059497558 -13.820788 0 137900 -13.820788 -13.820788 -0.00067448681 0.00024998543 -0.0011071083 -0.0011663376 -13.820788 0 137996 -13.820788 -13.820788 2.4023719e-07 5.4741921e-06 -2.6892031e-06 -2.0642774e-06 -13.820788 0 Loop time of 8.5009 on 1 procs for 355 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8205338416 -13.8207884885 -13.8207884885 Force two-norm initial, final = 0.075154 4.67975e-07 Force max component initial, final = 0.0647451 1.22342e-07 Final line search alpha, max atom move = 0.5 6.1171e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2467 | 8.2467 | 8.2467 | 0.0 | 97.01 Neigh | 0.076549 | 0.076549 | 0.076549 | 0.0 | 0.90 Comm | 0.042177 | 0.042177 | 0.042177 | 0.0 | 0.50 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.01 Other | | 0.1347 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137512 ave 137512 max 137512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137512 Ave neighs/atom = 1185.45 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 : 137996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137996 -13.825205 -13.825205 -6.8346533 8.0502696 -9.9872488 -18.566981 -13.825205 0 138000 -13.825257 -13.825257 -2.9790309 10.383088 4.1046591 -23.42484 -13.825257 0 138100 -13.825418 -13.825418 0.1518306 0.18477658 0.59882304 -0.32810782 -13.825418 0 138200 -13.825422 -13.825422 0.32101817 0.54379076 0.45276313 -0.033499368 -13.825422 0 138300 -13.825424 -13.825424 0.056721695 -0.076358978 0.034829369 0.21169469 -13.825424 0 138400 -13.825427 -13.825427 -0.015820164 -0.023509747 0.020170475 -0.04412122 -13.825427 0 138500 -13.825427 -13.825427 -0.0016066728 1.5892448e-05 -0.0069443633 0.0021084524 -13.825427 0 138600 -13.825427 -13.825427 -0.00013119755 -0.00033583451 0.00034724372 -0.00040500186 -13.825427 0 138700 -13.825427 -13.825427 -8.7234136e-08 2.7502931e-06 1.1067828e-06 -4.1187782e-06 -13.825427 0 138702 -13.825427 -13.825427 -9.7941929e-09 -1.6207417e-08 -9.8322738e-09 -3.3428878e-09 -13.825427 0 Loop time of 15.6799 on 1 procs for 706 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8252048846 -13.8254269122 -13.8254269122 Force two-norm initial, final = 0.0740327 4.62539e-09 Force max component initial, final = 0.060002 1.12958e-09 Final line search alpha, max atom move = 0.5 5.64791e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.342 | 15.342 | 15.342 | 0.0 | 97.85 Neigh | 0.042781 | 0.042781 | 0.042781 | 0.0 | 0.27 Comm | 0.083621 | 0.083621 | 0.083621 | 0.0 | 0.53 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.00 Modify | 0.001229 | 0.001229 | 0.001229 | 0.0 | 0.01 Other | | 0.2098 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137520 ave 137520 max 137520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137520 Ave neighs/atom = 1185.52 Neighbor list builds = 19 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 : 138702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138702 -13.828544 -13.828544 -4.7335974 9.5067354 -10.688345 -13.019182 -13.828544 0 138800 -13.828656 -13.828656 0.032801242 -0.033938557 0.014418721 0.11792356 -13.828656 0 138900 -13.828657 -13.828657 -0.084918618 -0.16940077 -0.032699194 -0.052655892 -13.828657 0 139000 -13.828657 -13.828657 -0.07174056 -0.041579693 -0.033422863 -0.14021912 -13.828657 0 139100 -13.828658 -13.828658 0.010625441 0.025847906 0.048414136 -0.042385719 -13.828658 0 139200 -13.828658 -13.828658 0.0011113238 0.002040524 0.0025467418 -0.0012532943 -13.828658 0 139300 -13.828658 -13.828658 0.00039564174 0.00063677026 0.00080218274 -0.00025202778 -13.828658 0 139400 -13.828658 -13.828658 6.6597758e-05 0.0001021257 6.2904978e-05 3.4762595e-05 -13.828658 0 139408 -13.828658 -13.828658 -1.1014426e-09 -1.8692007e-06 1.9823315e-06 -1.1643517e-07 -13.828658 0 Loop time of 16.5299 on 1 procs for 706 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8285435942 -13.8286577017 -13.8286577017 Force two-norm initial, final = 0.0631392 2.69291e-08 Force max component initial, final = 0.0420642 6.40516e-09 Final line search alpha, max atom move = 0.5 3.20258e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.187 | 16.187 | 16.187 | 0.0 | 97.92 Neigh | 0.024656 | 0.024656 | 0.024656 | 0.0 | 0.15 Comm | 0.079806 | 0.079806 | 0.079806 | 0.0 | 0.48 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.01 Other | | 0.2374 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137552 ave 137552 max 137552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137552 Ave neighs/atom = 1185.79 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 : 139408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139408 -13.829246 -13.829246 -0.83974114 10.672346 -10.652121 -2.5394488 -13.829246 0 139500 -13.829259 -13.829259 0.038805782 0.16368579 0.092428444 -0.13969689 -13.829259 0 139600 -13.829259 -13.829259 -0.0099032787 -0.0097963226 -0.0090140729 -0.010899441 -13.829259 0 139700 -13.829259 -13.829259 -0.0010068665 -0.008578307 -0.0039950907 0.0095527982 -13.829259 0 139800 -13.829259 -13.829259 0.00099022351 0.00086346129 0.0011069694 0.0010002398 -13.829259 0 139900 -13.829259 -13.829259 1.4508922e-05 0.0001361307 -0.0001473447 5.4740759e-05 -13.829259 0 140000 -13.829259 -13.829259 -5.4413583e-05 -0.00010404386 1.7987823e-05 -7.7184715e-05 -13.829259 0 140061 -13.829259 -13.829259 -6.7339621e-07 1.8241042e-07 -1.7819693e-06 -4.2062979e-07 -13.829259 0 Loop time of 15.2607 on 1 procs for 653 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8292462401 -13.8292588729 -13.8292588729 Force two-norm initial, final = 0.0494294 8.53683e-09 Force max component initial, final = 0.0344767 5.75783e-09 Final line search alpha, max atom move = 0.5 2.87891e-09 Iterations, force evaluations = 653 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.947 | 14.947 | 14.947 | 0.0 | 97.95 Neigh | 0.0046918 | 0.0046918 | 0.0046918 | 0.0 | 0.03 Comm | 0.08068 | 0.08068 | 0.08068 | 0.0 | 0.53 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.01 Other | | 0.2268 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137537 ave 137537 max 137537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137537 Ave neighs/atom = 1185.66 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 : 140061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140061 -13.826197 -13.826197 4.7022921 11.187681 -9.6011622 12.520358 -13.826197 0 140100 -13.826291 -13.826291 -0.078766166 -0.086975007 -0.086771875 -0.062551617 -13.826291 0 140200 -13.826295 -13.826295 -0.002235741 0.051424796 -0.0076389967 -0.050493023 -13.826295 0 140300 -13.826295 -13.826295 0.00010840527 0.00084416653 0.00056571275 -0.0010846635 -13.826295 0 140400 -13.826295 -13.826295 -3.0527369e-05 -2.6049674e-05 -1.7160728e-05 -4.8371705e-05 -13.826295 0 140421 -13.826295 -13.826295 -5.0710133e-08 1.5504214e-06 2.5826133e-06 -4.2851651e-06 -13.826295 0 Loop time of 8.55074 on 1 procs for 360 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8261966306 -13.8262951256 -13.8262951256 Force two-norm initial, final = 0.0630858 3.35236e-08 Force max component initial, final = 0.0404456 1.38422e-08 Final line search alpha, max atom move = 0.5 6.92109e-09 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3939 | 8.3939 | 8.3939 | 0.0 | 98.17 Neigh | 0.02071 | 0.02071 | 0.02071 | 0.0 | 0.24 Comm | 0.038323 | 0.038323 | 0.038323 | 0.0 | 0.45 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.00 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.01 Other | | 0.09707 | | | 1.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137545 ave 137545 max 137545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137545 Ave neighs/atom = 1185.73 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 : 140421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140421 -13.819185 -13.819185 10.797937 10.549217 -7.7522354 29.596829 -13.819185 0 140500 -13.819662 -13.819662 0.25173821 0.53963937 0.37013446 -0.15455921 -13.819662 0 140600 -13.819672 -13.819672 0.021027407 0.018266949 0.026170646 0.018644626 -13.819672 0 140700 -13.819672 -13.819672 -0.004548535 -0.015573982 -0.006928689 0.0088570659 -13.819672 0 140800 -13.819672 -13.819672 -0.013704198 -0.018873138 -0.011539428 -0.010700029 -13.819672 0 140900 -13.819672 -13.819672 0.00055098262 0.0032132738 9.4163965e-05 -0.0016544899 -13.819672 0 141000 -13.819672 -13.819672 -0.0004922939 -0.00060423783 -0.00037134412 -0.00050129975 -13.819672 0 141093 -13.819672 -13.819672 0.0036114838 0.0039146111 0.0028062619 0.0041135785 -13.819672 0 Loop time of 15.2603 on 1 procs for 672 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 = -13.8191852404 -13.8196722841 -13.8196722841 Force two-norm initial, final = 0.106555 2.05202e-05 Force max component initial, final = 0.0956222 1.3289e-05 Final line search alpha, max atom move = 1 1.3289e-05 Iterations, force evaluations = 672 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.947 | 14.947 | 14.947 | 0.0 | 97.94 Neigh | 0.047992 | 0.047992 | 0.047992 | 0.0 | 0.31 Comm | 0.072392 | 0.072392 | 0.072392 | 0.0 | 0.47 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.01 Other | | 0.192 | | | 1.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137510 ave 137510 max 137510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137510 Ave neighs/atom = 1185.43 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 : 141093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141093 -13.809208 -13.809208 15.898471 8.6762927 -5.5546442 44.573765 -13.809208 0 141100 -13.809914 -13.809914 2.2282312 2.6776749 -1.3353093 5.3423281 -13.809914 0 141200 -13.810233 -13.810233 -1.3364083 -1.2012056 -1.5947038 -1.2133155 -13.810233 0 141300 -13.810238 -13.810238 -0.035043098 -0.016556978 -0.039491605 -0.049080711 -13.810238 0 141400 -13.810238 -13.810238 -0.021043441 0.032748318 -0.061877979 -0.034000663 -13.810238 0 141500 -13.810238 -13.810238 0.01294092 -0.00060893602 0.021883032 0.017548664 -13.810238 0 141600 -13.810238 -13.810238 0.008900079 0.024222719 0.0066400517 -0.0041625335 -13.810238 0 141700 -13.810238 -13.810238 0.0031915715 0.0047521873 0.0037689802 0.0010535471 -13.810238 0 141800 -13.810238 -13.810238 0.0074126197 0.0083657118 0.011021881 0.0028502662 -13.810238 0 141900 -13.810238 -13.810238 -2.3113944e-05 -0.00048830978 0.0017966891 -0.0013777211 -13.810238 0 142000 -13.810238 -13.810238 0.0001570383 0.00012201985 0.00036152001 -1.2424953e-05 -13.810238 0 142100 -13.810238 -13.810238 -0.00016402782 -0.00020203248 -0.0002105167 -7.9534278e-05 -13.810238 0 142200 -13.810238 -13.810238 -9.5655998e-06 -1.8448835e-05 -1.0628827e-05 3.8086219e-07 -13.810238 0 142255 -13.810238 -13.810238 -8.1826836e-08 -2.0737086e-07 -1.5643245e-07 1.183228e-07 -13.810238 0 Loop time of 25.9309 on 1 procs for 1162 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8092075337 -13.8102383431 -13.8102383431 Force two-norm initial, final = 0.150989 1.773e-09 Force max component initial, final = 0.144055 6.7051e-10 Final line search alpha, max atom move = 1 6.7051e-10 Iterations, force evaluations = 1162 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.374 | 25.374 | 25.374 | 0.0 | 97.85 Neigh | 0.071995 | 0.071995 | 0.071995 | 0.0 | 0.28 Comm | 0.14902 | 0.14902 | 0.14902 | 0.0 | 0.57 Output | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.00 Modify | 0.0018218 | 0.0018218 | 0.0018218 | 0.0 | 0.01 Other | | 0.3336 | | | 1.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137350 ave 137350 max 137350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137350 Ave neighs/atom = 1184.05 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 : 142255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142255 -13.797842 -13.797842 18.98446 6.1486303 -3.5133927 54.318142 -13.797842 0 142300 -13.799199 -13.799199 -0.17611633 -2.1399569 2.3691934 -0.75758543 -13.799199 0 142400 -13.79929 -13.79929 -0.019511335 -0.05806001 0.052813645 -0.053287641 -13.79929 0 142500 -13.799293 -13.799293 -0.058165635 -0.052735985 -0.091526352 -0.030234567 -13.799293 0 142600 -13.799293 -13.799293 -0.021587494 -0.0064634013 -0.027140749 -0.031158333 -13.799293 0 142700 -13.799293 -13.799293 0.0028903755 0.0034088037 0.0032402367 0.0020220863 -13.799293 0 142800 -13.799293 -13.799293 -0.00050987134 0.00030289253 -1.1587719e-05 -0.0018209188 -13.799293 0 142900 -13.799293 -13.799293 3.3082027e-05 -0.00028796299 0.0001338712 0.00025333786 -13.799293 0 142961 -13.799293 -13.799293 7.0272492e-08 -4.4284188e-07 1.1026114e-06 -4.4895203e-07 -13.799293 0 Loop time of 16.5011 on 1 procs for 706 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7978417493 -13.7992931412 -13.7992931412 Force two-norm initial, final = 0.180895 6.98859e-08 Force max component initial, final = 0.175627 1.51657e-08 Final line search alpha, max atom move = 0.5 7.58283e-09 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.104 | 16.104 | 16.104 | 0.0 | 97.59 Neigh | 0.091708 | 0.091708 | 0.091708 | 0.0 | 0.56 Comm | 0.087382 | 0.087382 | 0.087382 | 0.0 | 0.53 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.00 Modify | 0.0011532 | 0.0011532 | 0.0011532 | 0.0 | 0.01 Other | | 0.2169 | | | 1.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137182 ave 137182 max 137182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137182 Ave neighs/atom = 1182.6 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 : 142961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142961 -13.786413 -13.786413 19.875795 3.4700044 -2.0385348 58.195914 -13.786413 0 143000 -13.78792 -13.78792 -0.53758225 -2.3180835 5.9593873 -5.2540505 -13.78792 0 143100 -13.788016 -13.788016 -0.0019515953 -0.18017256 0.45812258 -0.28380481 -13.788016 0 143200 -13.788019 -13.788019 0.11122817 0.049227811 0.087624079 0.19683263 -13.788019 0 143300 -13.788019 -13.788019 -3.8122625e-05 -3.3243334e-05 -0.00022199149 0.00014086695 -13.788019 0 143400 -13.788019 -13.788019 -0.00025908451 -0.00018418191 -0.00041622172 -0.00017684991 -13.788019 0 143418 -13.788019 -13.788019 -0.00013359448 -6.9575293e-05 -0.00014600532 -0.00018520284 -13.788019 0 Loop time of 10.6837 on 1 procs for 457 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7864127966 -13.7880189891 -13.7880189891 Force two-norm initial, final = 0.19267 8.05429e-07 Force max component initial, final = 0.188271 5.99103e-07 Final line search alpha, max atom move = 1 5.99103e-07 Iterations, force evaluations = 457 911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.256 | 10.256 | 10.256 | 0.0 | 96.00 Neigh | 0.1516 | 0.1516 | 0.1516 | 0.0 | 1.42 Comm | 0.10607 | 0.10607 | 0.10607 | 0.0 | 0.99 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.01 Other | | 0.169 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137040 ave 137040 max 137040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137040 Ave neighs/atom = 1181.38 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 : 143418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143418 -13.775699 -13.775699 19.222644 1.2105809 -1.0356073 57.492959 -13.775699 0 143500 -13.777214 -13.777214 0.018505686 -2.7531651 0.85278815 1.955894 -13.777214 0 143600 -13.777226 -13.777226 0.24706055 0.7065027 0.02257892 0.012100031 -13.777226 0 143700 -13.777229 -13.777229 0.2933177 0.12438568 0.49260694 0.26296048 -13.777229 0 143800 -13.77723 -13.77723 -0.029220343 -0.046118252 -0.047281898 0.0057391214 -13.77723 0 143900 -13.777231 -13.777231 0.0045701983 0.0056040566 0.012866227 -0.0047596893 -13.777231 0 144000 -13.777231 -13.777231 -0.00063133859 -0.0010107339 -0.00033420186 -0.00054908002 -13.777231 0 144100 -13.777231 -13.777231 2.8335622e-06 2.3515931e-06 1.8009151e-06 4.3481783e-06 -13.777231 0 144141 -13.777231 -13.777231 4.5903575e-07 -9.106909e-08 4.5401383e-07 1.0141625e-06 -13.777231 0 Loop time of 17.4807 on 1 procs for 723 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7756987755 -13.7772307865 -13.7772307865 Force two-norm initial, final = 0.189961 4.14966e-09 Force max component initial, final = 0.186111 3.28276e-09 Final line search alpha, max atom move = 0.5 1.64138e-09 Iterations, force evaluations = 723 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.079 | 17.079 | 17.079 | 0.0 | 97.70 Neigh | 0.10858 | 0.10858 | 0.10858 | 0.0 | 0.62 Comm | 0.079098 | 0.079098 | 0.079098 | 0.0 | 0.45 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 0.01 Other | | 0.2123 | | | 1.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137128 ave 137128 max 137128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137128 Ave neighs/atom = 1182.14 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 : 144141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144141 -13.766059 -13.766059 17.69565 -0.35499673 -0.40271939 53.844666 -13.766059 0 144200 -13.76735 -13.76735 -0.46463885 -0.25358064 -1.8102341 0.66989823 -13.76735 0 144300 -13.767385 -13.767385 -0.033286945 -0.043202379 -0.19844025 0.14178179 -13.767385 0 144400 -13.767387 -13.767387 0.038336154 0.10437374 -0.034588605 0.045223329 -13.767387 0 144500 -13.767387 -13.767387 0.007629704 0.002600842 0.0083564557 0.011931814 -13.767387 0 144600 -13.767387 -13.767387 -0.0064259484 0.012588793 -0.016655201 -0.015211437 -13.767387 0 144700 -13.767387 -13.767387 -0.0052425588 -0.0075426419 -0.004299403 -0.0038856314 -13.767387 0 144800 -13.767387 -13.767387 -0.003491642 -0.0050156864 -0.0022399706 -0.0032192688 -13.767387 0 144900 -13.767387 -13.767387 -0.00049795732 -0.00089903235 -0.00096360293 0.00036876331 -13.767387 0 145000 -13.767387 -13.767387 -3.4307818e-05 -7.1029245e-06 -6.9286883e-06 -8.889184e-05 -13.767387 0 145100 -13.767387 -13.767387 3.1512407e-06 9.0988839e-06 1.0115613e-05 -9.7607743e-06 -13.767387 0 145200 -13.767387 -13.767387 -2.1416098e-07 3.9179789e-06 -9.0786404e-06 4.5181785e-06 -13.767387 0 145300 -13.767387 -13.767387 5.5917852e-06 1.3599514e-05 2.6825649e-06 4.9327658e-07 -13.767387 0 145400 -13.767387 -13.767387 2.7319864e-08 1.0844248e-08 1.5182709e-08 5.5932637e-08 -13.767387 0 145500 -13.767387 -13.767387 -3.0486558e-09 2.3178138e-09 -1.671963e-08 5.2558486e-09 -13.767387 0 145600 -13.767387 -13.767387 -3.6810207e-10 -1.3955158e-10 -1.1732092e-09 2.0845454e-10 -13.767387 0 145673 -13.767387 -13.767387 -9.0188188e-11 -2.8602716e-10 -1.4474904e-12 1.6910082e-11 -13.767387 0 Loop time of 38.3995 on 1 procs for 1532 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7660594571 -13.7673871764 -13.7673871764 Force two-norm initial, final = 0.177838 9.37582e-13 Force max component initial, final = 0.174409 9.27118e-13 Final line search alpha, max atom move = 1 9.27118e-13 Iterations, force evaluations = 1532 3061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.573 | 37.573 | 37.573 | 0.0 | 97.85 Neigh | 0.098226 | 0.098226 | 0.098226 | 0.0 | 0.26 Comm | 0.19811 | 0.19811 | 0.19811 | 0.0 | 0.52 Output | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.00 Modify | 0.002552 | 0.002552 | 0.002552 | 0.0 | 0.01 Other | | 0.5273 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137000 ave 137000 max 137000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137000 Ave neighs/atom = 1181.03 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 : 145673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145673 -13.757624 -13.757624 15.633213 -1.4263063 -0.10121752 48.427164 -13.757624 0 145700 -13.758596 -13.758596 -1.1822835 -0.38427515 -0.92489959 -2.2376757 -13.758596 0 145800 -13.758695 -13.758695 -0.31808644 -0.19051622 -0.32853409 -0.435209 -13.758695 0 145900 -13.758696 -13.758696 0.11324128 -0.17353393 0.31050126 0.2027565 -13.758696 0 146000 -13.758697 -13.758697 0.025429153 0.15509983 -0.042841524 -0.035970851 -13.758697 0 146100 -13.758697 -13.758697 0.10229031 0.14679272 -0.061743663 0.22182188 -13.758697 0 146200 -13.758697 -13.758697 -0.0016774344 -0.0028731754 -0.00088465663 -0.0012744712 -13.758697 0 146300 -13.758697 -13.758697 -0.00028825199 -8.8553244e-05 0.00020109795 -0.00097730068 -13.758697 0 146386 -13.758697 -13.758697 2.0622349e-05 2.710264e-05 -1.1940915e-05 4.6705323e-05 -13.758697 0 Loop time of 17.4601 on 1 procs for 713 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7576235641 -13.7586968774 -13.7586968774 Force two-norm initial, final = 0.160011 2.3659e-07 Force max component initial, final = 0.156954 1.51371e-07 Final line search alpha, max atom move = 0.5 7.56854e-08 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.974 | 16.974 | 16.974 | 0.0 | 97.22 Neigh | 0.11256 | 0.11256 | 0.11256 | 0.0 | 0.64 Comm | 0.10106 | 0.10106 | 0.10106 | 0.0 | 0.58 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 0.01 Other | | 0.2707 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136903 ave 136903 max 136903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136903 Ave neighs/atom = 1180.2 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 : 146386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146386 -13.7504 -13.7504 13.468618 -1.9853505 0.089981414 42.301223 -13.7504 0 146400 -13.751063 -13.751063 1.1741718 -1.1756433 -0.60432718 5.302486 -13.751063 0 146500 -13.75122 -13.75122 0.059417042 -0.32054628 0.84926935 -0.35047195 -13.75122 0 146600 -13.751222 -13.751222 -0.022630075 0.041323933 0.012217825 -0.12143198 -13.751222 0 146700 -13.751222 -13.751222 -0.0076389776 0.0079018557 -0.01058885 -0.020229939 -13.751222 0 146800 -13.751222 -13.751222 -0.00083078896 -0.0023296648 0.00027570718 -0.00043840925 -13.751222 0 146900 -13.751222 -13.751222 -0.00055204567 -0.00079537609 -0.0003293751 -0.00053138583 -13.751222 0 147000 -13.751222 -13.751222 -0.00019760534 -0.00017467644 -0.0002277475 -0.00019039208 -13.751222 0 147092 -13.751222 -13.751222 -3.223005e-09 1.0852911e-07 -6.4731202e-08 -5.3466922e-08 -13.751222 0 Loop time of 20.0305 on 1 procs for 706 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7504003605 -13.7512222186 -13.7512222186 Force two-norm initial, final = 0.139863 2.5926e-08 Force max component initial, final = 0.137175 5.03302e-09 Final line search alpha, max atom move = 0.5 2.51651e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.45 | 19.45 | 19.45 | 0.0 | 97.10 Neigh | 0.13855 | 0.13855 | 0.13855 | 0.0 | 0.69 Comm | 0.1165 | 0.1165 | 0.1165 | 0.0 | 0.58 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0013156 | 0.0013156 | 0.0013156 | 0.0 | 0.01 Other | | 0.3234 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136799 ave 136799 max 136799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136799 Ave neighs/atom = 1179.3 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 : 147092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147092 -13.744353 -13.744353 11.334177 -2.1201452 0.1627386 35.959938 -13.744353 0 147100 -13.744755 -13.744755 -1.3846184 -0.61139637 -0.59982447 -2.9426343 -13.744755 0 147200 -13.744939 -13.744939 0.039653943 0.27264928 0.52918706 -0.68287451 -13.744939 0 147300 -13.744946 -13.744946 -0.15331913 -0.59246596 -0.49911413 0.6316227 -13.744946 0 147400 -13.744949 -13.744949 0.11906678 0.077970061 0.10337908 0.17585119 -13.744949 0 147500 -13.74495 -13.74495 0.0040530249 0.017986151 0.0006071626 -0.0064342392 -13.74495 0 147600 -13.74495 -13.74495 9.854759e-05 -0.00024381943 0.00014352373 0.00039593847 -13.74495 0 147700 -13.74495 -13.74495 2.8948333e-05 3.3669586e-05 4.8319389e-05 4.856024e-06 -13.74495 0 147798 -13.74495 -13.74495 -1.1964667e-08 3.7716086e-06 -2.9938189e-06 -8.1368371e-07 -13.74495 0 Loop time of 18.5227 on 1 procs for 706 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7443525631 -13.7449495627 -13.7449495627 Force two-norm initial, final = 0.11897 3.43315e-08 Force max component initial, final = 0.116669 1.22425e-08 Final line search alpha, max atom move = 0.5 6.12127e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.063 | 18.063 | 18.063 | 0.0 | 97.52 Neigh | 0.060554 | 0.060554 | 0.060554 | 0.0 | 0.33 Comm | 0.10966 | 0.10966 | 0.10966 | 0.0 | 0.59 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0012925 | 0.0012925 | 0.0012925 | 0.0 | 0.01 Other | | 0.2878 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136751 ave 136751 max 136751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136751 Ave neighs/atom = 1178.89 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 : 147798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147798 -13.73942 -13.73942 9.1922948 -2.1201187 0.18567956 29.511323 -13.73942 0 147800 -13.739445 -13.739445 -0.25876255 1.2046912 1.2244313 -3.2054102 -13.739445 0 147900 -13.739824 -13.739824 0.16399125 -0.0038771032 -0.18537413 0.68122498 -13.739824 0 148000 -13.739828 -13.739828 0.067468881 0.059512066 0.075144223 0.067750356 -13.739828 0 148100 -13.739828 -13.739828 -0.017667154 -0.045775634 0.025720423 -0.032946251 -13.739828 0 148200 -13.739828 -13.739828 7.2899606e-05 0.018674801 -0.029967484 0.011511382 -13.739828 0 148300 -13.739828 -13.739828 0.0027413319 0.0055619257 0.0035629496 -0.00090087965 -13.739828 0 148400 -13.739828 -13.739828 1.4021137e-05 -7.3295183e-05 7.6461505e-05 3.8897088e-05 -13.739828 0 148500 -13.739828 -13.739828 6.3677456e-08 5.4700807e-08 2.7078572e-08 1.0925299e-07 -13.739828 0 148600 -13.739828 -13.739828 1.6573585e-08 1.089208e-07 9.0975921e-08 -1.5017597e-07 -13.739828 0 148700 -13.739828 -13.739828 5.1124912e-08 3.7218897e-08 4.2867704e-08 7.3288134e-08 -13.739828 0 148780 -13.739828 -13.739828 3.1415647e-09 1.8418868e-09 2.1728744e-09 5.4099328e-09 -13.739828 0 Loop time of 23.7624 on 1 procs for 982 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7394202359 -13.7398278278 -13.7398278278 Force two-norm initial, final = 0.0977283 1.9962e-11 Force max component initial, final = 0.0957884 1.75597e-11 Final line search alpha, max atom move = 1 1.75597e-11 Iterations, force evaluations = 982 1961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.201 | 23.201 | 23.201 | 0.0 | 97.64 Neigh | 0.068614 | 0.068614 | 0.068614 | 0.0 | 0.29 Comm | 0.1416 | 0.1416 | 0.1416 | 0.0 | 0.60 Output | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.00 Modify | 0.0016744 | 0.0016744 | 0.0016744 | 0.0 | 0.01 Other | | 0.3495 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136741 ave 136741 max 136741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136741 Ave neighs/atom = 1178.8 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 : 148780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148780 -13.735539 -13.735539 7.2164963 -1.8358203 0.16481645 23.320493 -13.735539 0 148800 -13.735764 -13.735764 1.7828476 1.8209567 2.0562059 1.4713802 -13.735764 0 148900 -13.735791 -13.735791 0.046191933 -0.015500252 0.33431933 -0.18024328 -13.735791 0 149000 -13.735793 -13.735793 0.17555901 -0.05258865 0.40032105 0.17894462 -13.735793 0 149100 -13.735794 -13.735794 -0.054585426 -0.16640765 -0.17359844 0.17624981 -13.735794 0 149200 -13.735796 -13.735796 -0.029736034 -0.071519712 -0.10063537 0.082946985 -13.735796 0 149300 -13.735796 -13.735796 -0.019095002 -0.00063181323 -0.020677807 -0.035975385 -13.735796 0 149400 -13.735796 -13.735796 -0.015789387 -0.0074394639 -0.084335227 0.04440653 -13.735796 0 149500 -13.735796 -13.735796 -0.013546616 0.027632726 -0.040134466 -0.028138108 -13.735796 0 149600 -13.735796 -13.735796 0.0020287099 0.0074039863 -0.00048280089 -0.00083505558 -13.735796 0 149700 -13.735796 -13.735796 0.0009464539 0.001356748 0.00025107674 0.0012315369 -13.735796 0 149800 -13.735796 -13.735796 1.0201842e-05 1.8669704e-05 -4.9458161e-05 6.1393982e-05 -13.735796 0 149843 -13.735796 -13.735796 5.5201502e-06 7.0333774e-06 1.9748479e-05 -1.0221406e-05 -13.735796 0 Loop time of 26.8292 on 1 procs for 1063 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7355386536 -13.7357962318 -13.7357962318 Force two-norm initial, final = 0.0772691 8.61322e-08 Force max component initial, final = 0.0757214 6.41398e-08 Final line search alpha, max atom move = 0.5 3.20699e-08 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.206 | 26.206 | 26.206 | 0.0 | 97.68 Neigh | 0.048552 | 0.048552 | 0.048552 | 0.0 | 0.18 Comm | 0.16816 | 0.16816 | 0.16816 | 0.0 | 0.63 Output | 0.015722 | 0.015722 | 0.015722 | 0.0 | 0.06 Modify | 0.0019138 | 0.0019138 | 0.0019138 | 0.0 | 0.01 Other | | 0.389 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136725 ave 136725 max 136725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136725 Ave neighs/atom = 1178.66 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 : 149843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149843 -13.732655 -13.732655 5.3229469 -1.4688851 0.12622246 17.311503 -13.732655 0 149900 -13.732794 -13.732794 -0.045744894 -0.1269838 0.41609434 -0.42634521 -13.732794 0 150000 -13.732797 -13.732797 -0.025985486 -0.22041826 0.093509527 0.048952272 -13.732797 0 150100 -13.732798 -13.732798 -0.24385582 -0.12507586 -0.36844398 -0.23804761 -13.732798 0 150200 -13.732798 -13.732798 0.1013335 -0.19662586 0.37805548 0.1225709 -13.732798 0 150300 -13.732799 -13.732799 -0.0010704705 0.0013441134 0.00036503859 -0.0049205635 -13.732799 0 150400 -13.732799 -13.732799 -0.00040133324 -0.00067650237 -0.00038354451 -0.00014395284 -13.732799 0 150500 -13.732799 -13.732799 -5.4237359e-05 -0.0001530894 -4.5974634e-05 3.6351956e-05 -13.732799 0 150549 -13.732799 -13.732799 -9.8613774e-09 1.4883052e-06 -1.5609208e-06 4.3031514e-08 -13.732799 0 Loop time of 17.366 on 1 procs for 706 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7326547115 -13.7327989192 -13.7327989192 Force two-norm initial, final = 0.0573919 3.88478e-08 Force max component initial, final = 0.0562266 1.01209e-08 Final line search alpha, max atom move = 0.5 5.06046e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.003 | 17.003 | 17.003 | 0.0 | 97.91 Neigh | 0.045564 | 0.045564 | 0.045564 | 0.0 | 0.26 Comm | 0.094417 | 0.094417 | 0.094417 | 0.0 | 0.54 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0012758 | 0.0012758 | 0.0012758 | 0.0 | 0.01 Other | | 0.2211 | | | 1.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136717 ave 136717 max 136717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136717 Ave neighs/atom = 1178.59 Neighbor list builds = 15 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 : 150549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150549 -13.730725 -13.730725 3.5611716 -0.99166514 0.10430081 11.570879 -13.730725 0 150600 -13.730788 -13.730788 0.25455975 0.3012414 0.090942658 0.37149521 -13.730788 0 150700 -13.73079 -13.73079 0.037370674 -0.076342832 0.088782823 0.099672031 -13.73079 0 150800 -13.73079 -13.73079 0.055362549 0.071283925 0.061679307 0.033124416 -13.73079 0 150900 -13.730791 -13.730791 -0.03209892 -0.015013535 -0.070609083 -0.010674142 -13.730791 0 151000 -13.730791 -13.730791 0.011843365 0.0089633153 0.022210316 0.0043564622 -13.730791 0 151100 -13.730791 -13.730791 0.0036377349 0.006612711 -0.0068851754 0.011185669 -13.730791 0 151200 -13.730791 -13.730791 0.00370058 0.002021646 0.0078001504 0.0012799436 -13.730791 0 151300 -13.730791 -13.730791 7.8296767e-05 1.563047e-05 6.700449e-05 0.00015225534 -13.730791 0 151400 -13.730791 -13.730791 7.4836657e-06 1.1832272e-05 3.6351153e-06 6.98361e-06 -13.730791 0 151500 -13.730791 -13.730791 4.4331734e-07 2.9468206e-07 6.4066864e-07 3.9460133e-07 -13.730791 0 151600 -13.730791 -13.730791 1.7289577e-10 6.1553693e-10 -6.3972503e-11 -3.2877117e-11 -13.730791 0 151692 -13.730791 -13.730791 4.6520533e-12 -9.1110386e-11 -3.6236352e-11 1.413029e-10 -13.730791 0 Loop time of 26.2245 on 1 procs for 1143 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 = -13.7307253529 -13.7307906426 -13.7307906426 Force two-norm initial, final = 0.0383633 6.37161e-13 Force max component initial, final = 0.0375897 4.59045e-13 Final line search alpha, max atom move = 1 4.59045e-13 Iterations, force evaluations = 1143 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.706 | 25.706 | 25.706 | 0.0 | 98.02 Neigh | 0.013484 | 0.013484 | 0.013484 | 0.0 | 0.05 Comm | 0.12389 | 0.12389 | 0.12389 | 0.0 | 0.47 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.00 Modify | 0.00194 | 0.00194 | 0.00194 | 0.0 | 0.01 Other | | 0.3785 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136685 ave 136685 max 136685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136685 Ave neighs/atom = 1178.32 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151692 -13.729722 -13.729722 1.834699 -0.5234495 0.02381353 6.0037329 -13.729722 0 151700 -13.729734 -13.729734 -0.25445937 -0.29633274 -0.29805307 -0.16899228 -13.729734 0 151800 -13.72974 -13.72974 -0.030487913 -0.069410605 -0.013035516 -0.0090176182 -13.72974 0 151900 -13.72974 -13.72974 -0.00014061124 0.00062542731 -0.0001601553 -0.00088710573 -13.72974 0 152000 -13.72974 -13.72974 -6.3289707e-06 -1.5057802e-05 -6.0009579e-06 2.0718475e-06 -13.72974 0 152047 -13.72974 -13.72974 -3.0548673e-10 -6.4568955e-08 -8.571498e-09 7.2223993e-08 -13.72974 0 Loop time of 8.20876 on 1 procs for 355 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7297216166 -13.7297395063 -13.7297395063 Force two-norm initial, final = 0.0199084 2.91431e-09 Force max component initial, final = 0.0195069 7.89973e-10 Final line search alpha, max atom move = 0.5 3.94986e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0383 | 8.0383 | 8.0383 | 0.0 | 97.92 Neigh | 0.012907 | 0.012907 | 0.012907 | 0.0 | 0.16 Comm | 0.039915 | 0.039915 | 0.039915 | 0.0 | 0.49 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.01 Other | | 0.1169 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136741 ave 136741 max 136741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136741 Ave neighs/atom = 1178.8 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152047 -13.729628 -13.729628 0.14326791 -0.085083679 -0.050215985 0.5651034 -13.729628 0 152100 -13.729628 -13.729628 0.01771877 0.022081644 0.0048651677 0.026209497 -13.729628 0 152200 -13.729628 -13.729628 3.3499464e-05 -4.7996487e-05 -0.00013326308 0.00028175796 -13.729628 0 152300 -13.729628 -13.729628 1.2125218e-05 3.7212341e-05 3.5714293e-05 -3.6550981e-05 -13.729628 0 152400 -13.729628 -13.729628 8.9498342e-07 -3.6781493e-05 2.416068e-05 1.5305763e-05 -13.729628 0 152412 -13.729628 -13.729628 6.6012212e-08 6.2822796e-08 3.541007e-08 9.9803769e-08 -13.729628 0 Loop time of 9.19216 on 1 procs for 365 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 = -13.7296281809 -13.7296283694 -13.7296283694 Force two-norm initial, final = 0.00190091 5.14525e-09 Force max component initial, final = 0.00183624 1.56869e-09 Final line search alpha, max atom move = 1 1.56869e-09 Iterations, force evaluations = 365 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9901 | 8.9901 | 8.9901 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040997 | 0.040997 | 0.040997 | 0.0 | 0.45 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.01 Other | | 0.1603 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136703 ave 136703 max 136703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136703 Ave neighs/atom = 1178.47 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152412 -13.730444 -13.730444 -1.4021837 0.42533509 -0.04468478 -4.5872013 -13.730444 0 152500 -13.730455 -13.730455 -0.17933922 -0.14184737 -0.11286349 -0.28330678 -13.730455 0 152600 -13.730455 -13.730455 -0.0097635198 -0.020999306 -0.026623685 0.018332431 -13.730455 0 152700 -13.730455 -13.730455 -0.060918458 -0.038002898 -0.058512922 -0.086239555 -13.730455 0 152800 -13.730455 -13.730455 0.01629597 0.019137522 0.011214146 0.018536243 -13.730455 0 152900 -13.730455 -13.730455 0.00050756732 0.00014655856 0.00075110182 0.00062504159 -13.730455 0 153000 -13.730455 -13.730455 0.00016715597 0.0002884284 -0.00010413395 0.00031717346 -13.730455 0 153100 -13.730455 -13.730455 1.8637531e-06 -9.6160305e-07 2.6834685e-06 3.8693938e-06 -13.730455 0 153118 -13.730455 -13.730455 7.8614107e-10 -3.0310043e-09 1.0475856e-09 4.341842e-09 -13.730455 0 Loop time of 16.3985 on 1 procs for 706 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7304442392 -13.7304551132 -13.7304551132 Force two-norm initial, final = 0.0152206 1.09032e-09 Force max component initial, final = 0.0149057 2.32417e-10 Final line search alpha, max atom move = 0.5 1.16208e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.083 | 16.083 | 16.083 | 0.0 | 98.07 Neigh | 0.0099452 | 0.0099452 | 0.0099452 | 0.0 | 0.06 Comm | 0.079516 | 0.079516 | 0.079516 | 0.0 | 0.48 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.0012801 | 0.0012801 | 0.0012801 | 0.0 | 0.01 Other | | 0.2247 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136655 ave 136655 max 136655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136655 Ave neighs/atom = 1178.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153118 -13.732184 -13.732184 -2.9522203 0.91286908 -0.096745923 -9.672784 -13.732184 0 153200 -13.732233 -13.732233 -0.030224718 -0.10475887 -0.022153393 0.036238113 -13.732233 0 153300 -13.732234 -13.732234 -0.020361973 -0.029753032 -0.015484268 -0.01584862 -13.732234 0 153400 -13.732234 -13.732234 -0.00084652571 -0.0065548472 -0.0027503105 0.0067655806 -13.732234 0 153500 -13.732234 -13.732234 -0.0002216713 -0.0023557178 -0.0011770956 0.0028677995 -13.732234 0 153599 -13.732234 -13.732234 -0.00016380604 0.00043840338 0.00033272245 -0.0012625439 -13.732234 0 Loop time of 12.5675 on 1 procs for 481 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 = -13.7321844754 -13.732233841 -13.732233841 Force two-norm initial, final = 0.0321006 4.77715e-06 Force max component initial, final = 0.0314289 4.10226e-06 Final line search alpha, max atom move = 1 4.10226e-06 Iterations, force evaluations = 481 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.264 | 12.264 | 12.264 | 0.0 | 97.58 Neigh | 0.014552 | 0.014552 | 0.014552 | 0.0 | 0.12 Comm | 0.069467 | 0.069467 | 0.069467 | 0.0 | 0.55 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.01 Other | | 0.2187 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136655 ave 136655 max 136655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136655 Ave neighs/atom = 1178.06 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 : 153599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153599 -13.734876 -13.734876 -4.5322246 1.2697111 -0.14552578 -14.720859 -13.734876 0 153600 -13.734882 -13.734882 1.9728014 3.310407 2.7553437 -0.14734647 -13.734882 0 153700 -13.734992 -13.734992 0.22920112 0.33937417 0.29344546 0.054783718 -13.734992 0 153800 -13.734992 -13.734992 0.0089971002 -0.044211663 -0.017189325 0.088392288 -13.734992 0 153900 -13.734992 -13.734992 -0.00082984281 -0.00026227706 0.00019588942 -0.0024231408 -13.734992 0 153991 -13.734992 -13.734992 -1.3131091e-05 5.2144561e-06 -2.4133696e-05 -2.0474034e-05 -13.734992 0 Loop time of 10.5742 on 1 procs for 392 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7348762811 -13.7349923454 -13.7349923454 Force two-norm initial, final = 0.0488129 2.99907e-07 Force max component initial, final = 0.0478249 7.83909e-08 Final line search alpha, max atom move = 0.5 3.91954e-08 Iterations, force evaluations = 392 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.342 | 10.342 | 10.342 | 0.0 | 97.80 Neigh | 0.027419 | 0.027419 | 0.027419 | 0.0 | 0.26 Comm | 0.046482 | 0.046482 | 0.046482 | 0.0 | 0.44 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.01 Other | | 0.1578 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136711 ave 136711 max 136711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136711 Ave neighs/atom = 1178.54 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 : 153991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153991 -13.738562 -13.738562 -6.113518 1.5398451 -0.18578039 -19.694619 -13.738562 0 154000 -13.738721 -13.738721 -10.579085 -13.046168 -8.7181606 -9.9729259 -13.738721 0 154100 -13.738768 -13.738768 0.021406981 -1.1709445 0.31499703 0.92016844 -13.738768 0 154200 -13.738771 -13.738771 -0.053027696 -0.17826487 0.2446942 -0.22551242 -13.738771 0 154300 -13.738772 -13.738772 -0.038851119 -0.026296267 -0.20064648 0.11038939 -13.738772 0 154400 -13.738773 -13.738773 -0.017012228 -0.059699142 0.003096552 0.0055659069 -13.738773 0 154500 -13.738773 -13.738773 5.8854825e-05 -0.00047211025 -0.00039092745 0.0010396022 -13.738773 0 154600 -13.738773 -13.738773 0.00013626166 0.00021530908 -2.1823538e-05 0.00021529944 -13.738773 0 154637 -13.738773 -13.738773 4.8273614e-05 0.00011171292 1.5214482e-05 1.7893444e-05 -13.738773 0 Loop time of 16.0726 on 1 procs for 646 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 = -13.7385616843 -13.7387734438 -13.7387734438 Force two-norm initial, final = 0.0652581 3.71303e-07 Force max component initial, final = 0.0639706 3.62749e-07 Final line search alpha, max atom move = 1 3.62749e-07 Iterations, force evaluations = 646 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.696 | 15.696 | 15.696 | 0.0 | 97.66 Neigh | 0.043467 | 0.043467 | 0.043467 | 0.0 | 0.27 Comm | 0.10418 | 0.10418 | 0.10418 | 0.0 | 0.65 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.01 Other | | 0.2275 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136775 ave 136775 max 136775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136775 Ave neighs/atom = 1179.09 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 : 154637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154637 -13.743293 -13.743293 -7.6661333 1.7434718 -0.1887763 -24.553095 -13.743293 0 154700 -13.743618 -13.743618 0.33311374 -0.065638812 -0.25725286 1.3222329 -13.743618 0 154800 -13.74363 -13.74363 -0.018821162 -0.070108065 0.057735056 -0.044090478 -13.74363 0 154900 -13.74363 -13.74363 -0.025413995 -0.064834205 0.0029431984 -0.01435098 -13.74363 0 155000 -13.74363 -13.74363 -0.0091344651 -0.034523028 -0.0065169371 0.01363657 -13.74363 0 155100 -13.74363 -13.74363 0.02091687 0.013324422 0.014388985 0.035037202 -13.74363 0 155200 -13.74363 -13.74363 0.0013900827 0.0083324349 0.00096411258 -0.0051262994 -13.74363 0 155300 -13.74363 -13.74363 -0.0036015918 -0.0038175673 -0.002554613 -0.0044325952 -13.74363 0 155400 -13.74363 -13.74363 8.1045434e-05 -0.00046909508 0.0002158632 0.00049636818 -13.74363 0 155500 -13.74363 -13.74363 0.00013120263 0.0001021781 0.00026389825 2.7531541e-05 -13.74363 0 155600 -13.74363 -13.74363 8.0416833e-06 5.5272949e-05 2.4762334e-05 -5.5910234e-05 -13.74363 0 155700 -13.74363 -13.74363 8.0689107e-08 -8.729047e-08 8.7862341e-08 2.4149545e-07 -13.74363 0 155800 -13.74363 -13.74363 -2.8633924e-08 2.9618647e-08 -1.2252946e-07 7.0090458e-09 -13.74363 0 155900 -13.74363 -13.74363 -8.8797003e-09 -5.5541956e-09 -1.1415833e-08 -9.6690727e-09 -13.74363 0 155921 -13.74363 -13.74363 4.1264477e-10 -1.6773321e-10 -3.4835188e-11 1.4405027e-09 -13.74363 0 Loop time of 30.7909 on 1 procs for 1284 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 = -13.7432932774 -13.7436301375 -13.7436301375 Force two-norm initial, final = 0.081312 4.79475e-12 Force max component initial, final = 0.0797296 4.67763e-12 Final line search alpha, max atom move = 1 4.67763e-12 Iterations, force evaluations = 1284 2565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.101 | 30.101 | 30.101 | 0.0 | 97.76 Neigh | 0.06525 | 0.06525 | 0.06525 | 0.0 | 0.21 Comm | 0.17478 | 0.17478 | 0.17478 | 0.0 | 0.57 Output | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.00 Modify | 0.0023866 | 0.0023866 | 0.0023866 | 0.0 | 0.01 Other | | 0.4466 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136857 ave 136857 max 136857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136857 Ave neighs/atom = 1179.8 Neighbor list builds = 27 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 : 155921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155921 -13.74913 -13.74913 -9.2983894 1.7166066 -0.19481122 -29.416964 -13.74913 0 156000 -13.749613 -13.749613 -1.6173157 -3.7143075 -0.62566597 -0.51197365 -13.749613 0 156100 -13.749622 -13.749622 0.045229763 0.0030252791 0.051668969 0.08099504 -13.749622 0 156200 -13.749622 -13.749622 -0.013537158 -0.093331742 0.092876408 -0.040156139 -13.749622 0 156300 -13.749622 -13.749622 0.0018612531 0.0024203692 -0.00042348559 0.0035868756 -13.749622 0 156400 -13.749622 -13.749622 -0.00010442691 -0.00021188164 -2.4879683e-05 -7.6519399e-05 -13.749622 0 156500 -13.749622 -13.749622 -7.0107111e-06 -5.2314765e-05 -6.1342345e-05 9.2624977e-05 -13.749622 0 156573 -13.749622 -13.749622 -1.9175603e-06 -2.6425222e-06 -3.4459436e-06 3.3578488e-07 -13.749622 0 Loop time of 16.3811 on 1 procs for 652 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 = -13.7491297045 -13.7496223388 -13.7496223388 Force two-norm initial, final = 0.0973281 1.51637e-08 Force max component initial, final = 0.0954909 1.11818e-08 Final line search alpha, max atom move = 1 1.11818e-08 Iterations, force evaluations = 652 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.987 | 15.987 | 15.987 | 0.0 | 97.59 Neigh | 0.052522 | 0.052522 | 0.052522 | 0.0 | 0.32 Comm | 0.11057 | 0.11057 | 0.11057 | 0.0 | 0.68 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0012333 | 0.0012333 | 0.0012333 | 0.0 | 0.01 Other | | 0.2294 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136913 ave 136913 max 136913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136913 Ave neighs/atom = 1180.28 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 : 156573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156573 -13.756129 -13.756129 -10.865431 1.5595424 -0.13758399 -34.018252 -13.756129 0 156600 -13.756742 -13.756742 -1.1899272 -1.5205984 -1.2025577 -0.84662551 -13.756742 0 156700 -13.756804 -13.756804 -0.12880242 -0.086332818 0.082217588 -0.38229202 -13.756804 0 156800 -13.756805 -13.756805 0.039227747 -0.21346149 0.08130784 0.24983689 -13.756805 0 156900 -13.756805 -13.756805 -0.0013140665 0.0010440592 -0.0071186744 0.0021324157 -13.756805 0 157000 -13.756805 -13.756805 -9.4010926e-06 9.1375702e-05 7.2280438e-05 -0.00019185942 -13.756805 0 157100 -13.756805 -13.756805 2.1185682e-05 3.5809542e-05 1.2616508e-05 1.5130995e-05 -13.756805 0 157105 -13.756805 -13.756805 -1.7933465e-06 -1.0635154e-06 3.759032e-07 -4.6924273e-06 -13.756805 0 Loop time of 12.3307 on 1 procs for 532 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7561291307 -13.7568050033 -13.7568050033 Force two-norm initial, final = 0.112477 2.62398e-08 Force max component initial, final = 0.110381 1.52259e-08 Final line search alpha, max atom move = 0.5 7.61297e-09 Iterations, force evaluations = 532 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.953 | 11.953 | 11.953 | 0.0 | 96.94 Neigh | 0.15265 | 0.15265 | 0.15265 | 0.0 | 1.24 Comm | 0.065655 | 0.065655 | 0.065655 | 0.0 | 0.53 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.01 Other | | 0.1579 | | | 1.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136921 ave 136921 max 136921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136921 Ave neighs/atom = 1180.35 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 : 157105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157105 -13.764324 -13.764324 -12.407754 1.1953276 -0.043070455 -38.375519 -13.764324 0 157200 -13.765194 -13.765194 -0.16069821 -0.06714244 -0.15949303 -0.25545916 -13.765194 0 157300 -13.765199 -13.765199 -0.10581983 0.12924031 -0.47015987 0.023460062 -13.765199 0 157400 -13.765202 -13.765202 -0.3091253 -0.20075557 -0.61087603 -0.1157443 -13.765202 0 157500 -13.765204 -13.765204 0.16723821 0.0087656367 0.15887054 0.33407844 -13.765204 0 157600 -13.765204 -13.765204 0.0064234228 0.0043084003 -0.00058804482 0.015549913 -13.765204 0 157700 -13.765204 -13.765204 0.016537056 0.0033827006 0.021388834 0.024839633 -13.765204 0 157800 -13.765204 -13.765204 0.00062771725 0.00084732097 0.0001541395 0.00088169129 -13.765204 0 157824 -13.765204 -13.765204 3.5674675e-05 2.3196632e-05 2.4827707e-05 5.8999686e-05 -13.765204 0 Loop time of 17.4973 on 1 procs for 719 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7643244531 -13.765204313 -13.765204313 Force two-norm initial, final = 0.126803 3.50367e-07 Force max component initial, final = 0.12446 1.91352e-07 Final line search alpha, max atom move = 0.5 9.56759e-08 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.023 | 17.023 | 17.023 | 0.0 | 97.29 Neigh | 0.10776 | 0.10776 | 0.10776 | 0.0 | 0.62 Comm | 0.083017 | 0.083017 | 0.083017 | 0.0 | 0.47 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0012426 | 0.0012426 | 0.0012426 | 0.0 | 0.01 Other | | 0.2819 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136959 ave 136959 max 136959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136959 Ave neighs/atom = 1180.68 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 : 157824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157824 -13.773693 -13.773693 -13.796147 0.48985418 0.20668305 -42.084979 -13.773693 0 157900 -13.774738 -13.774738 0.34300594 1.2716045 -0.12720802 -0.11537867 -13.774738 0 158000 -13.774767 -13.774767 0.56008358 -0.28318049 0.7531755 1.2102557 -13.774767 0 158100 -13.774773 -13.774773 -0.2978019 0.034281615 -0.66150316 -0.26618415 -13.774773 0 158200 -13.774779 -13.774779 0.10631205 -0.53161509 0.093736808 0.75681445 -13.774779 0 158300 -13.77478 -13.77478 -0.004096783 -0.010200741 -0.0034805957 0.001390988 -13.77478 0 158400 -13.77478 -13.77478 0.0020909388 0.014302555 0.0051221798 -0.013151919 -13.77478 0 158500 -13.77478 -13.77478 0.00017896203 -0.00051017521 -0.00012928644 0.0011763477 -13.77478 0 158600 -13.77478 -13.77478 4.9247815e-05 0.00016813225 -0.00010182684 8.143803e-05 -13.77478 0 158700 -13.77478 -13.77478 0.00015289815 2.3230982e-05 0.00051902637 -8.3562902e-05 -13.77478 0 158800 -13.77478 -13.77478 -0.00011427277 -0.00018743462 -5.6026084e-05 -9.9357599e-05 -13.77478 0 158881 -13.77478 -13.77478 -2.6197519e-08 -9.350467e-08 -6.6904981e-08 8.1817096e-08 -13.77478 0 Loop time of 26.4915 on 1 procs for 1057 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7736929612 -13.7747804643 -13.7747804643 Force two-norm initial, final = 0.139007 2.71969e-08 Force max component initial, final = 0.136417 5.43717e-09 Final line search alpha, max atom move = 0.5 2.71858e-09 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.731 | 25.731 | 25.731 | 0.0 | 97.13 Neigh | 0.18326 | 0.18326 | 0.18326 | 0.0 | 0.69 Comm | 0.16746 | 0.16746 | 0.16746 | 0.0 | 0.63 Output | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.00 Modify | 0.0018954 | 0.0018954 | 0.0018954 | 0.0 | 0.01 Other | | 0.4073 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137140 ave 137140 max 137140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137140 Ave neighs/atom = 1182.24 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158881 -13.784102 -13.784102 -14.994521 -0.63214789 0.5899156 -44.94133 -13.784102 0 158900 -13.785175 -13.785175 -0.67885615 -1.3143132 -0.86006522 0.13780999 -13.785175 0 159000 -13.785366 -13.785366 -0.79968618 -0.93442109 -1.6090041 0.14436667 -13.785366 0 159100 -13.785368 -13.785368 0.140795 0.19277707 0.16207253 0.067535385 -13.785368 0 159200 -13.785368 -13.785368 -0.074649253 -0.16189902 -0.046915239 -0.0151335 -13.785368 0 159300 -13.785368 -13.785368 -0.030972821 -0.072940001 0.010684477 -0.030662939 -13.785368 0 159400 -13.785368 -13.785368 -0.0060201428 -0.028595231 0.0060514362 0.004483367 -13.785368 0 159500 -13.785368 -13.785368 -0.0061558201 0.016784225 -0.026542809 -0.0087088768 -13.785368 0 159600 -13.785368 -13.785368 0.005325765 0.0063068316 0.0042973178 0.0053731456 -13.785368 0 159700 -13.785368 -13.785368 0.00019635503 0.00031570886 0.00068096209 -0.00040760587 -13.785368 0 159800 -13.785368 -13.785368 -2.4836473e-05 -1.1276805e-05 -8.1047986e-07 -6.2422135e-05 -13.785368 0 159900 -13.785368 -13.785368 -1.0439736e-06 -1.2690892e-06 -1.2650476e-06 -5.9778391e-07 -13.785368 0 160000 -13.785368 -13.785368 -1.0695403e-07 -9.1281678e-09 -1.9017824e-07 -1.2155567e-07 -13.785368 0 160100 -13.785368 -13.785368 -8.4331794e-08 -1.4161722e-07 -4.0371954e-08 -7.1006212e-08 -13.785368 0 160200 -13.785368 -13.785368 -9.200731e-11 -3.1252659e-08 3.3306281e-08 -2.3296444e-09 -13.785368 0 160294 -13.785368 -13.785368 -9.0325107e-11 3.9892279e-11 -6.9386014e-10 3.8299254e-10 -13.785368 0 Loop time of 34.7473 on 1 procs for 1413 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7841019902 -13.7853681156 -13.7853681156 Force two-norm initial, final = 0.148443 3.03781e-12 Force max component initial, final = 0.145591 2.24656e-12 Final line search alpha, max atom move = 0.5 1.12328e-12 Iterations, force evaluations = 1413 2822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.893 | 33.893 | 33.893 | 0.0 | 97.54 Neigh | 0.15529 | 0.15529 | 0.15529 | 0.0 | 0.45 Comm | 0.213 | 0.213 | 0.213 | 0.0 | 0.61 Output | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.00 Modify | 0.0025413 | 0.0025413 | 0.0025413 | 0.0 | 0.01 Other | | 0.4832 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137124 ave 137124 max 137124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137124 Ave neighs/atom = 1182.1 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 : 160294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160294 -13.79522 -13.79522 -15.610189 -2.1889354 1.2994434 -45.941074 -13.79522 0 160300 -13.79612 -13.79612 -4.8854736 -4.8109838 -5.008988 -4.8364489 -13.79612 0 160400 -13.796564 -13.796564 2.1288812 -1.1579005 5.1959017 2.3486424 -13.796564 0 160500 -13.796577 -13.796577 -0.028156356 0.13755791 -0.2069187 -0.015108282 -13.796577 0 160600 -13.796577 -13.796577 0.01677972 -0.058256127 0.041864179 0.066731108 -13.796577 0 160700 -13.796577 -13.796577 -0.0022605601 0.0010538134 -0.0027023187 -0.005133175 -13.796577 0 160800 -13.796577 -13.796577 5.924584e-05 1.4972943e-05 0.00051716878 -0.0003544042 -13.796577 0 160900 -13.796577 -13.796577 -1.5733045e-05 -3.9404374e-05 2.6408679e-05 -3.4203439e-05 -13.796577 0 161000 -13.796577 -13.796577 -3.1039935e-08 7.8320874e-08 -7.0014656e-08 -1.0142602e-07 -13.796577 0 Loop time of 20.4165 on 1 procs for 706 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.795220112 -13.7965771024 -13.7965771024 Force two-norm initial, final = 0.151954 2.96856e-08 Force max component initial, final = 0.148738 4.77808e-09 Final line search alpha, max atom move = 0.5 2.38904e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.823 | 19.823 | 19.823 | 0.0 | 97.09 Neigh | 0.17373 | 0.17373 | 0.17373 | 0.0 | 0.85 Comm | 0.10485 | 0.10485 | 0.10485 | 0.0 | 0.51 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0012987 | 0.0012987 | 0.0012987 | 0.0 | 0.01 Other | | 0.3136 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137228 ave 137228 max 137228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137228 Ave neighs/atom = 1183 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 : 161000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161000 -13.806401 -13.806401 -15.388829 -4.2251483 2.4089701 -44.350308 -13.806401 0 161100 -13.807675 -13.807675 0.042817449 0.58186807 -0.40661696 -0.046798762 -13.807675 0 161200 -13.807686 -13.807686 -0.0052803048 0.067064007 -0.19549975 0.11259483 -13.807686 0 161300 -13.807686 -13.807686 0.0010624338 -0.088937115 0.030634164 0.061490253 -13.807686 0 161400 -13.807687 -13.807687 0.034781012 0.010098933 0.16180503 -0.06756093 -13.807687 0 161500 -13.807687 -13.807687 0.0068550706 0.0048884875 0.0034170766 0.012259648 -13.807687 0 161600 -13.807687 -13.807687 -5.1746398e-06 0.00064736026 -0.0001718659 -0.00049101828 -13.807687 0 161700 -13.807687 -13.807687 -0.00016538813 -0.00036033134 -6.7707755e-05 -6.8125296e-05 -13.807687 0 161800 -13.807687 -13.807687 -1.6170154e-05 2.3500808e-05 -9.1569749e-05 1.9558479e-05 -13.807687 0 161900 -13.807687 -13.807687 0.00020176275 8.3420593e-05 0.00020679645 0.0003150712 -13.807687 0 162000 -13.807687 -13.807687 9.3978147e-07 1.5857775e-06 6.8515014e-06 -5.6179345e-06 -13.807687 0 162058 -13.807687 -13.807687 1.7081683e-07 -3.3786659e-08 2.5691767e-07 2.8931948e-07 -13.807687 0 Loop time of 27.2157 on 1 procs for 1058 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8064008249 -13.8076865434 -13.8076865434 Force two-norm initial, final = 0.147329 2.8471e-08 Force max component initial, final = 0.143499 7.19691e-09 Final line search alpha, max atom move = 0.5 3.59845e-09 Iterations, force evaluations = 1058 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.538 | 26.538 | 26.538 | 0.0 | 97.51 Neigh | 0.077985 | 0.077985 | 0.077985 | 0.0 | 0.29 Comm | 0.19312 | 0.19312 | 0.19312 | 0.0 | 0.71 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.00 Modify | 0.0018559 | 0.0018559 | 0.0018559 | 0.0 | 0.01 Other | | 0.4046 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137350 ave 137350 max 137350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137350 Ave neighs/atom = 1184.05 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 : 162058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162058 -13.816592 -13.816592 -13.789388 -6.4582261 4.0502634 -38.960202 -13.816592 0 162100 -13.81753 -13.81753 0.31596332 -0.99535778 0.90845782 1.0347899 -13.81753 0 162200 -13.817589 -13.817589 0.15350184 0.29676641 -0.12933254 0.29307167 -13.817589 0 162300 -13.817591 -13.817591 -0.0013983087 0.0050576227 0.02460163 -0.033854179 -13.817591 0 162400 -13.817591 -13.817591 0.0060139717 -0.0081996107 0.020664509 0.0055770166 -13.817591 0 162500 -13.817591 -13.817591 0.0014954327 -0.0017756233 0.028784285 -0.022522363 -13.817591 0 162600 -13.817591 -13.817591 -0.00050367315 -0.0042694715 0.0022052607 0.00055319139 -13.817591 0 162700 -13.817591 -13.817591 4.2125173e-05 -8.4719469e-05 -4.9034799e-05 0.00026012978 -13.817591 0 162764 -13.817591 -13.817591 -5.0777334e-08 3.1566406e-06 4.2556973e-06 -7.5646699e-06 -13.817591 0 Loop time of 17.5949 on 1 procs for 706 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8165923803 -13.8175907769 -13.8175907769 Force two-norm initial, final = 0.131035 1.80148e-07 Force max component initial, final = 0.125986 3.35213e-08 Final line search alpha, max atom move = 0.5 1.67607e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.072 | 17.072 | 17.072 | 0.0 | 97.03 Neigh | 0.11412 | 0.11412 | 0.11412 | 0.0 | 0.65 Comm | 0.11489 | 0.11489 | 0.11489 | 0.0 | 0.65 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.0013528 | 0.0013528 | 0.0013528 | 0.0 | 0.01 Other | | 0.2922 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137582 ave 137582 max 137582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137582 Ave neighs/atom = 1186.05 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 : 162764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162764 -13.824423 -13.824423 -10.491724 -8.6539971 6.2031678 -29.024342 -13.824423 0 162800 -13.824933 -13.824933 -0.29192649 -0.82937762 -0.017888656 -0.028513187 -13.824933 0 162900 -13.824974 -13.824974 -0.16090236 -0.56154435 0.37651145 -0.29767417 -13.824974 0 163000 -13.824975 -13.824975 -0.027592485 -0.04141878 -0.0054529361 -0.03590574 -13.824975 0 163100 -13.824975 -13.824975 -0.003991589 -0.0030119337 -0.0024953948 -0.0064674387 -13.824975 0 163200 -13.824975 -13.824975 -0.0019915393 0.00064159211 -1.6645967e-06 -0.0066145456 -13.824975 0 163300 -13.824975 -13.824975 0.00022977927 -0.00053353651 -0.00048136148 0.0017042358 -13.824975 0 163400 -13.824975 -13.824975 3.2735593e-06 2.3060524e-05 2.6546922e-05 -3.9786768e-05 -13.824975 0 163470 -13.824975 -13.824975 -6.6488552e-08 -1.3387996e-08 -1.2652755e-07 -5.9550107e-08 -13.824975 0 Loop time of 18.1222 on 1 procs for 706 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8244234374 -13.8249748641 -13.8249748641 Force two-norm initial, final = 0.101879 1.91791e-08 Force max component initial, final = 0.0938102 3.72196e-09 Final line search alpha, max atom move = 0.5 1.86098e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.555 | 17.555 | 17.555 | 0.0 | 96.87 Neigh | 0.16667 | 0.16667 | 0.16667 | 0.0 | 0.92 Comm | 0.10933 | 0.10933 | 0.10933 | 0.0 | 0.60 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.0013068 | 0.0013068 | 0.0013068 | 0.0 | 0.01 Other | | 0.2895 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137646 ave 137646 max 137646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137646 Ave neighs/atom = 1186.6 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 : 163470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163470 -13.828675 -13.828675 -5.6282219 -10.24543 8.5810697 -15.220305 -13.828675 0 163500 -13.828809 -13.828809 0.82630273 2.4082581 3.7600271 -3.6893771 -13.828809 0 163600 -13.828829 -13.828829 -0.064076402 -0.019837791 -0.11603775 -0.056353667 -13.828829 0 163700 -13.828829 -13.828829 -0.023821546 -0.046702117 -0.033467411 0.0087048899 -13.828829 0 163800 -13.828829 -13.828829 -0.030475532 -0.026025504 -0.026511635 -0.038889458 -13.828829 0 163900 -13.828829 -13.828829 -0.0017352444 -0.0032646456 -0.0011945458 -0.00074654167 -13.828829 0 164000 -13.828829 -13.828829 -0.001623834 0.00040079 -0.0029848794 -0.0022874126 -13.828829 0 164099 -13.828829 -13.828829 9.2657066e-06 4.5097898e-06 1.9316604e-05 3.9707263e-06 -13.828829 0 Loop time of 16.9819 on 1 procs for 629 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8286747267 -13.8288291884 -13.8288291884 Force two-norm initial, final = 0.0662958 7.23389e-08 Force max component initial, final = 0.0491767 6.23869e-08 Final line search alpha, max atom move = 1 6.23869e-08 Iterations, force evaluations = 629 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.573 | 16.573 | 16.573 | 0.0 | 97.59 Neigh | 0.054151 | 0.054151 | 0.054151 | 0.0 | 0.32 Comm | 0.078495 | 0.078495 | 0.078495 | 0.0 | 0.46 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.00 Modify | 0.016967 | 0.016967 | 0.016967 | 0.0 | 0.10 Other | | 0.2591 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137689 ave 137689 max 137689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137689 Ave neighs/atom = 1186.97 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 : 164099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164099 -13.829003 -13.829003 -0.30840438 -10.850874 10.467444 -0.5417837 -13.829003 0 164100 -13.829011 -13.829011 0.46153339 0.89217579 -0.053956632 0.54638101 -13.829011 0 164200 -13.829012 -13.829012 0.016194708 0.001720851 0.032955703 0.013907571 -13.829012 0 164300 -13.829012 -13.829012 3.5099435e-05 -0.00025020725 0.00022825202 0.00012725353 -13.829012 0 164400 -13.829012 -13.829012 -9.8331925e-05 0.00030435031 -2.0713386e-05 -0.0005786327 -13.829012 0 164454 -13.829012 -13.829012 3.0711954e-07 1.4106082e-06 -5.1522491e-07 2.5975307e-08 -13.829012 0 Loop time of 8.76837 on 1 procs for 355 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8290029132 -13.8290115134 -13.8290115134 Force two-norm initial, final = 0.0487374 3.49314e-07 Force max component initial, final = 0.0350529 8.70567e-08 Final line search alpha, max atom move = 0.5 4.35284e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6163 | 8.6163 | 8.6163 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048042 | 0.048042 | 0.048042 | 0.0 | 0.55 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.01 Other | | 0.1032 | | | 1.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137742 ave 137742 max 137742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137742 Ave neighs/atom = 1187.43 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164454 -13.825429 -13.825429 5.4488883 1.0540189 0.59038396 14.702262 -13.825429 0 164500 -13.825549 -13.825549 -0.012637904 0.63358109 -0.31308953 -0.35840527 -13.825549 0 164600 -13.825555 -13.825555 0.12867624 0.14373055 0.049477688 0.19282049 -13.825555 0 164700 -13.825556 -13.825556 -0.04184271 -0.067343192 0.026566907 -0.084751844 -13.825556 0 164800 -13.825556 -13.825556 -0.018438379 -0.033567476 -0.05556942 0.03382176 -13.825556 0 164900 -13.825556 -13.825556 0.0053988834 0.0032581434 0.0094212868 0.0035172201 -13.825556 0 165000 -13.825556 -13.825556 -0.0031639597 -0.0011976066 0.0023524291 -0.010646702 -13.825556 0 165100 -13.825556 -13.825556 -0.00014456004 -0.00083292504 -7.9558288e-05 0.00047880322 -13.825556 0 165200 -13.825556 -13.825556 -0.00058347903 0.00092040378 -0.00072020294 -0.0019506379 -13.825556 0 165300 -13.825556 -13.825556 -0.00034917578 -2.6154573e-06 -0.00024817377 -0.00079673811 -13.825556 0 165400 -13.825556 -13.825556 -7.077564e-06 1.3991872e-05 1.0967781e-06 -3.6321342e-05 -13.825556 0 165500 -13.825556 -13.825556 -1.0925695e-06 1.8040002e-06 -9.5237529e-07 -4.1293335e-06 -13.825556 0 165511 -13.825556 -13.825556 -7.3346947e-11 -1.508498e-10 6.3293027e-10 -7.0212131e-10 -13.825556 0 Loop time of 25.568 on 1 procs for 1057 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8254292312 -13.8255557749 -13.8255557749 Force two-norm initial, final = 0.0487459 9.01206e-10 Force max component initial, final = 0.0474941 1.93844e-10 Final line search alpha, max atom move = 0.5 9.69218e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.981 | 24.981 | 24.981 | 0.0 | 97.70 Neigh | 0.044155 | 0.044155 | 0.044155 | 0.0 | 0.17 Comm | 0.16297 | 0.16297 | 0.16297 | 0.0 | 0.64 Output | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.00 Modify | 0.0019267 | 0.0019267 | 0.0019267 | 0.0 | 0.01 Other | | 0.3778 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137710 ave 137710 max 137710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137710 Ave neighs/atom = 1187.16 Neighbor list builds = 19 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 : 165511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165511 -13.822015 -13.822015 5.3080479 -9.5879269 10.643316 14.868755 -13.822015 0 165600 -13.822149 -13.822149 0.088460923 -0.037993686 0.068727494 0.23464896 -13.822149 0 165700 -13.822149 -13.822149 0.015431679 -0.025681252 0.080570997 -0.0085947087 -13.822149 0 165800 -13.822149 -13.822149 0.00010267175 0.0012779545 -0.0007554482 -0.00021449101 -13.822149 0 165876 -13.822149 -13.822149 4.2411519e-07 -1.961357e-06 1.9068612e-06 1.3268413e-06 -13.822149 0 Loop time of 9.55497 on 1 procs for 365 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8220146776 -13.8221493303 -13.8221493303 Force two-norm initial, final = 0.0675036 1.48963e-07 Force max component initial, final = 0.0480395 2.59878e-08 Final line search alpha, max atom move = 0.5 1.29939e-08 Iterations, force evaluations = 365 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3503 | 9.3503 | 9.3503 | 0.0 | 97.86 Neigh | 0.023472 | 0.023472 | 0.023472 | 0.0 | 0.25 Comm | 0.059994 | 0.059994 | 0.059994 | 0.0 | 0.63 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.00 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.01 Other | | 0.1204 | | | 1.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137742 ave 137742 max 137742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137742 Ave neighs/atom = 1187.43 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 : 165876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165876 -13.817059 -13.817059 7.714733 -8.5312868 10.281619 21.393867 -13.817059 0 165900 -13.817297 -13.817297 -0.59875134 -0.43938702 -0.85588581 -0.50098118 -13.817297 0 166000 -13.817319 -13.817319 -0.035605085 -0.13449694 0.0031389973 0.024542683 -13.817319 0 166100 -13.81732 -13.81732 -0.028673482 -0.080915412 0.053700291 -0.058805326 -13.81732 0 166200 -13.81732 -13.81732 -0.11018927 -0.14780651 -0.091608122 -0.091153184 -13.81732 0 166300 -13.81732 -13.81732 -0.0063736075 -0.0029617512 -0.0081144845 -0.0080445867 -13.81732 0 166400 -13.81732 -13.81732 0.00013782906 -0.00042230004 0.00032227137 0.00051351585 -13.81732 0 166500 -13.81732 -13.81732 3.141296e-05 0.0001078198 5.6973972e-05 -7.0554897e-05 -13.81732 0 166582 -13.81732 -13.81732 7.1227927e-10 -5.6186078e-07 3.8883323e-07 1.7516439e-07 -13.81732 0 Loop time of 18.4091 on 1 procs for 706 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8170592099 -13.817320421 -13.817320421 Force two-norm initial, final = 0.0828365 3.13594e-08 Force max component initial, final = 0.0691324 8.19837e-09 Final line search alpha, max atom move = 0.5 4.09918e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.954 | 17.954 | 17.954 | 0.0 | 97.53 Neigh | 0.057724 | 0.057724 | 0.057724 | 0.0 | 0.31 Comm | 0.10939 | 0.10939 | 0.10939 | 0.0 | 0.59 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0012574 | 0.0012574 | 0.0012574 | 0.0 | 0.01 Other | | 0.2867 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137734 ave 137734 max 137734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137734 Ave neighs/atom = 1187.36 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 : 166582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166582 -13.811813 -13.811813 8.4704019 -7.1500373 9.1916658 23.369577 -13.811813 0 166600 -13.812066 -13.812066 -1.7623103 -9.6603799 2.8491378 1.5243112 -13.812066 0 166700 -13.812107 -13.812107 0.10620726 -0.1742696 -0.36180873 0.85470009 -13.812107 0 166800 -13.812115 -13.812115 0.0058258498 0.01850793 0.0048423114 -0.005872692 -13.812115 0 166900 -13.812115 -13.812115 0.0016131956 0.004494727 -0.0013000782 0.001644938 -13.812115 0 167000 -13.812115 -13.812115 -0.0004338466 0.0025847132 -0.0022282395 -0.0016580136 -13.812115 0 167100 -13.812115 -13.812115 -0.00031367982 -0.00029646364 -0.00019424309 -0.00045033274 -13.812115 0 167200 -13.812115 -13.812115 -0.0001762596 -0.00042039881 -0.00020257539 9.4195394e-05 -13.812115 0 167293 -13.812115 -13.812115 -9.4632908e-09 4.8649072e-07 6.542842e-07 -1.1691648e-06 -13.812115 0 Loop time of 16.5597 on 1 procs for 711 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8118128399 -13.8121148088 -13.8121148088 Force two-norm initial, final = 0.085899 3.55502e-08 Force max component initial, final = 0.0755341 8.45706e-09 Final line search alpha, max atom move = 0.5 4.22853e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.135 | 16.135 | 16.135 | 0.0 | 97.44 Neigh | 0.075564 | 0.075564 | 0.075564 | 0.0 | 0.46 Comm | 0.10045 | 0.10045 | 0.10045 | 0.0 | 0.61 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.00 Modify | 0.0012486 | 0.0012486 | 0.0012486 | 0.0 | 0.01 Other | | 0.2468 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137463 ave 137463 max 137463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137463 Ave neighs/atom = 1185.03 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 : 167293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167293 -13.806988 -13.806988 7.9923564 -5.756075 7.7198798 22.013265 -13.806988 0 167300 -13.807169 -13.807169 2.0333852 -0.5185565 3.6949583 2.9237539 -13.807169 0 167400 -13.807252 -13.807252 -0.065845271 -0.07291347 -0.037115452 -0.087506891 -13.807252 0 167500 -13.807252 -13.807252 0.010021115 -0.034445595 0.023929422 0.040579518 -13.807252 0 167600 -13.807252 -13.807252 -0.0064136128 -0.0038746801 -0.0056511012 -0.0097150571 -13.807252 0 167700 -13.807252 -13.807252 -0.002697746 -0.00580778 -0.0054115165 0.0031260584 -13.807252 0 167800 -13.807252 -13.807252 0.0032444082 0.0059214595 0.0056110461 -0.001799281 -13.807252 0 167900 -13.807252 -13.807252 -0.0018930888 -0.0029045639 -0.0028200495 4.534707e-05 -13.807252 0 168000 -13.807252 -13.807252 0.00068013257 0.001301791 0.00040391351 0.00033469319 -13.807252 0 168100 -13.807252 -13.807252 2.7668547e-05 5.3702175e-05 2.050602e-05 8.7974466e-06 -13.807252 0 168200 -13.807252 -13.807252 1.1913534e-05 4.4555382e-07 2.0186584e-05 1.5108464e-05 -13.807252 0 168300 -13.807252 -13.807252 1.5748618e-06 2.3431644e-07 3.1239334e-06 1.3663355e-06 -13.807252 0 168400 -13.807252 -13.807252 1.4023359e-07 1.5292379e-07 1.5884965e-07 1.0892732e-07 -13.807252 0 168432 -13.807252 -13.807252 -5.7599605e-09 -4.1432121e-08 -3.8262727e-08 6.2414966e-08 -13.807252 0 Loop time of 28.0874 on 1 procs for 1139 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 = -13.8069883583 -13.8072523076 -13.8072523076 Force two-norm initial, final = 0.0791054 2.74464e-10 Force max component initial, final = 0.0711685 2.01777e-10 Final line search alpha, max atom move = 1 2.01777e-10 Iterations, force evaluations = 1139 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.484 | 27.484 | 27.484 | 0.0 | 97.85 Neigh | 0.045638 | 0.045638 | 0.045638 | 0.0 | 0.16 Comm | 0.15111 | 0.15111 | 0.15111 | 0.0 | 0.54 Output | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.00 Modify | 0.002069 | 0.002069 | 0.002069 | 0.0 | 0.01 Other | | 0.4045 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137359 ave 137359 max 137359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137359 Ave neighs/atom = 1184.13 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 : 168432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168432 -13.802982 -13.802982 6.7084668 -4.3943568 6.0156477 18.504109 -13.802982 0 168500 -13.803163 -13.803163 -0.38570553 -1.1537529 0.021213586 -0.024577231 -13.803163 0 168600 -13.803169 -13.803169 -0.025982179 -0.22174114 -0.050988833 0.19478344 -13.803169 0 168700 -13.803169 -13.803169 -0.0049304703 0.056131252 0.0046303562 -0.075553019 -13.803169 0 168800 -13.803169 -13.803169 -9.2877788e-05 -0.00078662664 0.0041644704 -0.0036564771 -13.803169 0 168900 -13.803169 -13.803169 -0.0047318824 -0.0023079057 0.0012965048 -0.013184246 -13.803169 0 169000 -13.803169 -13.803169 -0.00011001062 -9.7365019e-05 -0.0001430849 -8.9581939e-05 -13.803169 0 169100 -13.803169 -13.803169 -1.1722558e-05 -6.7285126e-06 -1.8921714e-05 -9.5174477e-06 -13.803169 0 169200 -13.803169 -13.803169 2.006198e-06 -1.6035517e-06 5.3853486e-06 2.2367972e-06 -13.803169 0 169296 -13.803169 -13.803169 8.8862901e-07 1.8949848e-06 -4.0681152e-07 1.1777137e-06 -13.803169 0 Loop time of 20.6144 on 1 procs for 864 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 = -13.8029824643 -13.8031690325 -13.8031690325 Force two-norm initial, final = 0.0657054 7.34528e-09 Force max component initial, final = 0.0598382 6.12971e-09 Final line search alpha, max atom move = 1 6.12971e-09 Iterations, force evaluations = 864 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.126 | 20.126 | 20.126 | 0.0 | 97.63 Neigh | 0.039159 | 0.039159 | 0.039159 | 0.0 | 0.19 Comm | 0.12086 | 0.12086 | 0.12086 | 0.0 | 0.59 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.0058892 | 0.0058892 | 0.0058892 | 0.0 | 0.03 Other | | 0.3223 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137319 ave 137319 max 137319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137319 Ave neighs/atom = 1183.78 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 : 169296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169296 -13.799997 -13.799997 5.0394928 -3.0863002 4.2925861 13.912193 -13.799997 0 169300 -13.800009 -13.800009 -5.4619537 -9.9820165 -9.6603288 3.2564841 -13.800009 0 169400 -13.800102 -13.800102 -0.038983699 0.036915566 0.0056443765 -0.15951104 -13.800102 0 169500 -13.800102 -13.800102 0.025336514 0.050093992 0.044152817 -0.018237265 -13.800102 0 169600 -13.800102 -13.800102 -0.01325954 -0.016378036 -0.018117363 -0.005283222 -13.800102 0 169700 -13.800102 -13.800102 -0.00023384513 -0.0023318266 -0.0055409965 0.0071712878 -13.800102 0 169800 -13.800102 -13.800102 0.00012759818 0.00081540529 0.00047032747 -0.00090293823 -13.800102 0 169900 -13.800102 -13.800102 4.5249211e-05 6.4218067e-05 7.3689603e-05 -2.160038e-06 -13.800102 0 170000 -13.800102 -13.800102 -3.5960755e-06 -7.8788604e-05 1.6272908e-05 5.1727469e-05 -13.800102 0 170002 -13.800102 -13.800102 -3.585747e-10 9.3892183e-08 -3.3800262e-08 -6.1167645e-08 -13.800102 0 Loop time of 20.3005 on 1 procs for 706 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7999967592 -13.8001022769 -13.8001022769 Force two-norm initial, final = 0.0490323 3.20962e-08 Force max component initial, final = 0.0449985 6.58491e-09 Final line search alpha, max atom move = 0.5 3.29245e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.214 | 18.214 | 18.214 | 0.0 | 89.72 Neigh | 0.041856 | 0.041856 | 0.041856 | 0.0 | 0.21 Comm | 0.42178 | 0.42178 | 0.42178 | 0.0 | 2.08 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.16509 | 0.16509 | 0.16509 | 0.0 | 0.81 Other | | 1.458 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137287 ave 137287 max 137287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137287 Ave neighs/atom = 1183.51 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 : 170002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170002 -13.798131 -13.798131 3.1243377 -1.9058307 2.5971257 8.6817181 -13.798131 0 170100 -13.798172 -13.798172 -0.13404153 -0.21372553 0.03789323 -0.22629228 -13.798172 0 170200 -13.798173 -13.798173 -0.028506563 -0.040974518 -0.010510933 -0.034034239 -13.798173 0 170300 -13.798173 -13.798173 -0.0007052744 -0.00013921532 0.00043076992 -0.0024073778 -13.798173 0 170400 -13.798173 -13.798173 0.002292561 0.0011769427 0.0034841254 0.002216615 -13.798173 0 170500 -13.798173 -13.798173 0.00018402184 0.0001646389 0.00019450796 0.00019291866 -13.798173 0 170600 -13.798173 -13.798173 3.6702384e-05 3.6213504e-05 6.6461566e-05 7.4320821e-06 -13.798173 0 170700 -13.798173 -13.798173 5.2944863e-07 1.1551941e-06 4.3005919e-07 3.0925716e-09 -13.798173 0 170708 -13.798173 -13.798173 -6.7504031e-13 1.3694867e-08 -1.1342026e-08 -2.3548661e-09 -13.798173 0 Loop time of 15.4095 on 1 procs for 706 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.798130934 -13.79817262 -13.79817262 Force two-norm initial, final = 0.0305146 3.14217e-10 Force max component initial, final = 0.0280853 6.93184e-11 Final line search alpha, max atom move = 0.5 3.46592e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.06 | 15.06 | 15.06 | 0.0 | 97.73 Neigh | 0.039863 | 0.039863 | 0.039863 | 0.0 | 0.26 Comm | 0.084249 | 0.084249 | 0.084249 | 0.0 | 0.55 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.01 Other | | 0.2246 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137231 ave 137231 max 137231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137231 Ave neighs/atom = 1183.03 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 : 170708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170708 -13.79743 -13.79743 1.2249331 -0.6680008 1.0085371 3.3342628 -13.79743 0 170800 -13.797436 -13.797436 -0.006534213 0.010621315 0.069087448 -0.099311402 -13.797436 0 170900 -13.797436 -13.797436 -0.006473011 -0.015172131 -0.021690113 0.01744321 -13.797436 0 171000 -13.797436 -13.797436 0.01366401 0.034664196 0.02687935 -0.020551517 -13.797436 0 171100 -13.797436 -13.797436 0.011085325 0.0022752945 0.0041362966 0.026844385 -13.797436 0 171200 -13.797436 -13.797436 0.0017657949 0.0036586585 0.002677852 -0.0010391257 -13.797436 0 171300 -13.797436 -13.797436 -0.00079109326 -0.0011428929 0.00041525256 -0.0016456395 -13.797436 0 171400 -13.797436 -13.797436 -0.00096915684 -0.00062497797 -0.0024387873 0.00015629472 -13.797436 0 171500 -13.797436 -13.797436 5.3235706e-05 -5.0206551e-05 0.00014290391 6.7009763e-05 -13.797436 0 171600 -13.797436 -13.797436 1.6548836e-05 -6.8064219e-05 1.3411753e-05 0.00010429897 -13.797436 0 171700 -13.797436 -13.797436 -5.4268342e-06 -9.9696655e-06 -2.8442936e-05 2.2132099e-05 -13.797436 0 171765 -13.797436 -13.797436 -8.9414767e-09 -3.0058469e-07 -3.586621e-07 6.3242237e-07 -13.797436 0 Loop time of 22.1108 on 1 procs for 1057 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7974295489 -13.7974356662 -13.7974356662 Force two-norm initial, final = 0.0116849 1.09457e-08 Force max component initial, final = 0.0107874 2.31934e-09 Final line search alpha, max atom move = 0.5 1.15967e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.67 | 21.67 | 21.67 | 0.0 | 98.01 Neigh | 0.0096159 | 0.0096159 | 0.0096159 | 0.0 | 0.04 Comm | 0.10385 | 0.10385 | 0.10385 | 0.0 | 0.47 Output | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.00 Modify | 0.0013218 | 0.0013218 | 0.0013218 | 0.0 | 0.01 Other | | 0.3252 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137277 ave 137277 max 137277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137277 Ave neighs/atom = 1183.42 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171765 -13.797906 -13.797906 -0.72716783 0.44427423 -0.58217167 -2.043606 -13.797906 0 171800 -13.797908 -13.797908 -0.0035967325 0.20077855 -0.00010489225 -0.21146386 -13.797908 0 171900 -13.797908 -13.797908 -0.00043004971 0.0005224503 -0.0015642517 -0.00024834773 -13.797908 0 172000 -13.797908 -13.797908 -0.00034289564 -0.00075186393 0.00016267578 -0.00043949876 -13.797908 0 172066 -13.797908 -13.797908 -0.00010507378 -3.6017686e-05 -0.00018526874 -9.3934915e-05 -13.797908 0 Loop time of 6.23237 on 1 procs for 301 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7979060264 -13.7979084552 -13.7979084552 Force two-norm initial, final = 0.0071573 1.03033e-06 Force max component initial, final = 0.00661201 5.99416e-07 Final line search alpha, max atom move = 1 5.99416e-07 Iterations, force evaluations = 301 601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.104 | 6.104 | 6.104 | 0.0 | 97.94 Neigh | 0.0053442 | 0.0053442 | 0.0053442 | 0.0 | 0.09 Comm | 0.031753 | 0.031753 | 0.031753 | 0.0 | 0.51 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.01 Other | | 0.09084 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137261 ave 137261 max 137261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137261 Ave neighs/atom = 1183.28 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172066 -13.79955 -13.79955 -2.5797179 1.616499 -2.1201437 -7.235509 -13.79955 0 172100 -13.799578 -13.799578 -0.5823285 -0.0082192526 -0.87642972 -0.86233651 -13.799578 0 172200 -13.79958 -13.79958 -0.056687255 -0.022549976 -0.093352267 -0.054159523 -13.79958 0 172300 -13.799581 -13.799581 0.0099060235 -0.010092207 0.029541157 0.010269121 -13.799581 0 172400 -13.799581 -13.799581 0.00055226446 0.0069824006 -0.0045774938 -0.00074811348 -13.799581 0 172500 -13.799581 -13.799581 0.0025849191 -0.00014162761 0.0010229615 0.0068734234 -13.799581 0 172600 -13.799581 -13.799581 -0.00060959438 0.00094072845 -0.00020071757 -0.002568794 -13.799581 0 172700 -13.799581 -13.799581 3.3826035e-05 -0.00024733317 -3.601725e-05 0.00038482852 -13.799581 0 172800 -13.799581 -13.799581 3.3319677e-05 4.9838814e-05 6.0807008e-05 -1.0686791e-05 -13.799581 0 172900 -13.799581 -13.799581 -8.9753676e-07 -3.0407085e-05 -1.2553759e-05 4.0268233e-05 -13.799581 0 173000 -13.799581 -13.799581 -1.5692669e-05 -6.8684156e-06 -1.4073448e-06 -3.8802246e-05 -13.799581 0 173100 -13.799581 -13.799581 1.8818276e-05 1.6967837e-05 2.0868844e-05 1.8618147e-05 -13.799581 0 173200 -13.799581 -13.799581 -1.5450043e-06 -8.0678363e-08 -2.58771e-06 -1.9666244e-06 -13.799581 0 173300 -13.799581 -13.799581 -2.6681642e-08 8.0718173e-09 -6.8320716e-08 -1.9796027e-08 -13.799581 0 173396 -13.799581 -13.799581 -6.4109273e-11 -9.2133897e-12 -5.4726303e-11 -1.2838813e-10 -13.799581 0 Loop time of 29.7995 on 1 procs for 1330 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 = -13.7995501921 -13.7995805555 -13.7995805555 Force two-norm initial, final = 0.0254109 6.44775e-13 Force max component initial, final = 0.0234096 4.15389e-13 Final line search alpha, max atom move = 1 4.15389e-13 Iterations, force evaluations = 1330 2655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.188 | 29.188 | 29.188 | 0.0 | 97.95 Neigh | 0.024277 | 0.024277 | 0.024277 | 0.0 | 0.08 Comm | 0.16654 | 0.16654 | 0.16654 | 0.0 | 0.56 Output | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.00 Modify | 0.0017886 | 0.0017886 | 0.0017886 | 0.0 | 0.01 Other | | 0.4186 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137333 ave 137333 max 137333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137333 Ave neighs/atom = 1183.91 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 : 173396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173396 -13.802322 -13.802322 -4.3069491 2.7540018 -3.6311503 -12.043699 -13.802322 0 173400 -13.802347 -13.802347 -3.9785186 -1.3895445 6.9602434 -17.506255 -13.802347 0 173500 -13.802405 -13.802405 0.52898047 -0.40551182 0.75408383 1.2383694 -13.802405 0 173600 -13.802408 -13.802408 -0.021860031 0.0003338604 -0.0048192781 -0.061094677 -13.802408 0 173700 -13.802408 -13.802408 -0.048796347 -0.053445041 -0.037011781 -0.055932219 -13.802408 0 173800 -13.802408 -13.802408 0.0066516149 -0.0038054703 0.0044602621 0.019300053 -13.802408 0 173900 -13.802408 -13.802408 -0.00079732682 0.00080195578 0.001281786 -0.0044757222 -13.802408 0 174000 -13.802408 -13.802408 3.7819178e-05 -0.0005293055 -0.00096011857 0.0016028816 -13.802408 0 174100 -13.802408 -13.802408 -1.8776497e-06 8.4763152e-05 -0.00043595814 0.00034556204 -13.802408 0 174200 -13.802408 -13.802408 3.3070314e-05 2.1007178e-05 4.7841722e-05 3.0362043e-05 -13.802408 0 174300 -13.802408 -13.802408 -1.092779e-06 3.8326534e-08 -3.2921487e-06 -2.4514834e-08 -13.802408 0 174400 -13.802408 -13.802408 1.2723014e-08 4.7011246e-09 2.8286346e-08 5.1815702e-09 -13.802408 0 174500 -13.802408 -13.802408 -3.7733683e-10 -2.0783348e-10 -1.6646246e-09 7.404476e-10 -13.802408 0 174600 -13.802408 -13.802408 1.3187735e-10 -1.4097622e-10 -1.3260347e-10 6.6921173e-10 -13.802408 0 174654 -13.802408 -13.802408 -3.9401981e-11 6.3563833e-12 -4.9215523e-11 -7.5346805e-11 -13.802408 0 Loop time of 25.2494 on 1 procs for 1258 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8023222236 -13.8024079097 -13.8024079097 Force two-norm initial, final = 0.0424295 3.78512e-13 Force max component initial, final = 0.0389625 2.43759e-13 Final line search alpha, max atom move = 1 2.43759e-13 Iterations, force evaluations = 1258 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.724 | 24.724 | 24.724 | 0.0 | 97.92 Neigh | 0.020459 | 0.020459 | 0.020459 | 0.0 | 0.08 Comm | 0.13752 | 0.13752 | 0.13752 | 0.0 | 0.54 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.00 Modify | 0.0015762 | 0.0015762 | 0.0015762 | 0.0 | 0.01 Other | | 0.3651 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137237 ave 137237 max 137237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137237 Ave neighs/atom = 1183.08 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 : 174654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174654 -13.806129 -13.806129 -5.8635028 3.7823733 -5.1102038 -16.262678 -13.806129 0 174700 -13.806282 -13.806282 0.62193312 0.66061579 2.1814743 -0.97629076 -13.806282 0 174800 -13.806287 -13.806287 0.0020764231 -0.0095243687 -0.04072155 0.056475187 -13.806287 0 174900 -13.806288 -13.806288 0.0064815655 0.0076076481 0.011513703 0.00032334517 -13.806288 0 175000 -13.806288 -13.806288 0.0021408856 0.0014067546 0.003803189 0.0012127132 -13.806288 0 175100 -13.806288 -13.806288 0.0041920601 0.00015193291 0.0014814995 0.010942748 -13.806288 0 175200 -13.806288 -13.806288 0.00066326209 0.00082853373 0.00067379152 0.00048746101 -13.806288 0 175300 -13.806288 -13.806288 0.00011024291 0.00018419041 0.00022749829 -8.0959984e-05 -13.806288 0 175363 -13.806288 -13.806288 3.1610168e-09 2.8708746e-06 5.3769737e-06 -8.2383653e-06 -13.806288 0 Loop time of 15.5306 on 1 procs for 709 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8061286096 -13.8062877702 -13.8062877702 Force two-norm initial, final = 0.057523 1.78374e-07 Force max component initial, final = 0.0526035 3.09726e-08 Final line search alpha, max atom move = 0.5 1.54863e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.224 | 15.224 | 15.224 | 0.0 | 98.02 Neigh | 0.036286 | 0.036286 | 0.036286 | 0.0 | 0.23 Comm | 0.070334 | 0.070334 | 0.070334 | 0.0 | 0.45 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.01 Other | | 0.1993 | | | 1.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137245 ave 137245 max 137245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137245 Ave neighs/atom = 1183.15 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175363 -13.81078 -13.81078 -7.0350793 4.9011284 -6.5498835 -19.456483 -13.81078 0 175400 -13.810999 -13.810999 -3.9925031 -2.8010544 -3.3533855 -5.8230693 -13.810999 0 175500 -13.811013 -13.811013 -0.080173801 0.027680383 -0.055084241 -0.21311754 -13.811013 0 175600 -13.811013 -13.811013 -0.0025192354 -0.033233426 0.014977129 0.010698591 -13.811013 0 175700 -13.811013 -13.811013 0.024727202 0.071718457 -0.029932458 0.032395607 -13.811013 0 175800 -13.811013 -13.811013 -0.011546262 0.0030774532 -0.019085715 -0.018630523 -13.811013 0 175900 -13.811013 -13.811013 0.0029053066 0.0039599063 0.001205498 0.0035505156 -13.811013 0 176000 -13.811013 -13.811013 -0.00091050667 -0.0015135949 -0.0007625273 -0.00045539783 -13.811013 0 176069 -13.811013 -13.811013 -4.6942216e-07 -9.5589903e-07 -2.6700439e-07 -1.8536307e-07 -13.811013 0 Loop time of 14.7003 on 1 procs for 706 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.810779994 -13.8110130234 -13.8110130234 Force two-norm initial, final = 0.069508 1.99858e-07 Force max component initial, final = 0.0629215 4.05353e-08 Final line search alpha, max atom move = 0.5 2.02677e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.355 | 14.355 | 14.355 | 0.0 | 97.65 Neigh | 0.066749 | 0.066749 | 0.066749 | 0.0 | 0.45 Comm | 0.071442 | 0.071442 | 0.071442 | 0.0 | 0.49 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.01 Other | | 0.206 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137349 ave 137349 max 137349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137349 Ave neighs/atom = 1184.04 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176069 -13.815922 -13.815922 -7.5676434 6.1903413 -7.8732564 -21.020015 -13.815922 0 176100 -13.816174 -13.816174 1.6063981 1.5796572 2.2339306 1.0056065 -13.816174 0 176200 -13.816201 -13.816201 0.023564577 0.042193429 0.12729791 -0.098797603 -13.816201 0 176300 -13.816201 -13.816201 -0.04498319 -0.062931878 -0.03890173 -0.033115963 -13.816201 0 176400 -13.816201 -13.816201 0.0005987506 0.00040475675 0.00051863231 0.00087286272 -13.816201 0 176424 -13.816201 -13.816201 -5.6898444e-07 -4.7838495e-06 2.8163509e-06 2.6054526e-07 -13.816201 0 Loop time of 9.48641 on 1 procs for 355 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8159222388 -13.8162005897 -13.8162005897 Force two-norm initial, final = 0.0766293 2.97002e-07 Force max component initial, final = 0.0679615 6.16397e-08 Final line search alpha, max atom move = 0.5 3.08199e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2186 | 9.2186 | 9.2186 | 0.0 | 97.18 Neigh | 0.056634 | 0.056634 | 0.056634 | 0.0 | 0.60 Comm | 0.060839 | 0.060839 | 0.060839 | 0.0 | 0.64 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.00 Other | | 0.1497 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137528 ave 137528 max 137528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137528 Ave neighs/atom = 1185.59 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 : 176424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176424 -13.820941 -13.820941 -7.274701 7.3891634 -9.0441711 -20.169095 -13.820941 0 176500 -13.821199 -13.821199 0.21784526 0.33159012 0.10345999 0.21848567 -13.821199 0 176600 -13.821201 -13.821201 0.032509296 0.062998315 -0.015889418 0.05041899 -13.821201 0 176700 -13.821201 -13.821201 -0.029286271 -0.015299518 -0.032549102 -0.040010193 -13.821201 0 176800 -13.821201 -13.821201 -0.022691397 -0.026315545 -0.026606739 -0.015151908 -13.821201 0 176900 -13.821201 -13.821201 0.0010829799 -0.002497802 -0.00060411882 0.0063508605 -13.821201 0 177000 -13.821201 -13.821201 0.00040623127 0.00091877433 0.00062221997 -0.00032230049 -13.821201 0 177100 -13.821201 -13.821201 -0.00082721745 -0.00061681774 -0.00049859582 -0.0013662388 -13.821201 0 177135 -13.821201 -13.821201 1.9358333e-08 2.4756789e-06 3.5985613e-06 -6.0161652e-06 -13.821201 0 Loop time of 14.7797 on 1 procs for 711 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8209413295 -13.8212014444 -13.8212014444 Force two-norm initial, final = 0.0765883 5.17174e-08 Force max component initial, final = 0.0651937 1.94476e-08 Final line search alpha, max atom move = 0.5 9.72381e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.414 | 14.414 | 14.414 | 0.0 | 97.52 Neigh | 0.045196 | 0.045196 | 0.045196 | 0.0 | 0.31 Comm | 0.072167 | 0.072167 | 0.072167 | 0.0 | 0.49 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.01 Other | | 0.2476 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137536 ave 137536 max 137536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137536 Ave neighs/atom = 1185.66 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 : 177135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177135 -13.82488 -13.82488 -5.5765818 8.6218141 -9.7832685 -15.568291 -13.82488 0 177200 -13.825031 -13.825031 0.24713955 0.57141594 0.85125616 -0.68125345 -13.825031 0 177300 -13.825038 -13.825038 -0.066225645 -0.65682373 0.11470133 0.34344547 -13.825038 0 177400 -13.825039 -13.825039 -0.018973112 -0.23536518 0.03757237 0.14087348 -13.825039 0 177500 -13.825039 -13.825039 -0.006169142 -0.006164369 -0.0060494738 -0.006293583 -13.825039 0 177600 -13.825039 -13.825039 -0.0039597426 -0.014376811 0.0052514123 -0.0027538289 -13.825039 0 177700 -13.825039 -13.825039 0.00024113951 0.003215176 -0.0097661993 0.0072744419 -13.825039 0 177800 -13.825039 -13.825039 3.5690897e-05 0.0003875261 -0.00020430379 -7.6149619e-05 -13.825039 0 177858 -13.825039 -13.825039 -7.6653513e-07 -8.0629097e-06 -5.7105981e-06 1.1473902e-05 -13.825039 0 Loop time of 15.9593 on 1 procs for 723 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8248804925 -13.8250392802 -13.8250392802 Force two-norm initial, final = 0.0664992 9.30008e-08 Force max component initial, final = 0.0503102 3.70809e-08 Final line search alpha, max atom move = 0.5 1.85405e-08 Iterations, force evaluations = 723 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.575 | 15.575 | 15.575 | 0.0 | 97.59 Neigh | 0.064948 | 0.064948 | 0.064948 | 0.0 | 0.41 Comm | 0.075599 | 0.075599 | 0.075599 | 0.0 | 0.47 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.00 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.01 Other | | 0.2427 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137497 ave 137497 max 137497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137497 Ave neighs/atom = 1185.32 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 : 177858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177858 -13.826475 -13.826475 -2.1210738 9.6602547 -9.8233133 -6.200163 -13.826475 0 177900 -13.826505 -13.826505 0.38922974 0.12140338 0.70352349 0.34276237 -13.826505 0 178000 -13.826505 -13.826505 -0.10469994 0.016488615 -0.1241647 -0.20642372 -13.826505 0 178100 -13.826506 -13.826506 -0.02425286 -0.13336636 0.049392394 0.011215384 -13.826506 0 178200 -13.826506 -13.826506 -0.0018063521 0.0068938788 -0.010293092 -0.0020198433 -13.826506 0 178300 -13.826506 -13.826506 0.00094061914 0.0029738417 -0.0010462521 0.00089426783 -13.826506 0 178400 -13.826506 -13.826506 0.00017785176 0.00026884979 -5.6338604e-05 0.00032104408 -13.826506 0 178500 -13.826506 -13.826506 1.6525051e-07 8.8960776e-08 5.286585e-07 -1.2186776e-07 -13.826506 0 178564 -13.826506 -13.826506 -2.6219268e-10 6.1554928e-10 -1.1587917e-09 -2.4333567e-10 -13.826506 0 Loop time of 15.8777 on 1 procs for 706 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8264746724 -13.8265057105 -13.8265057105 Force two-norm initial, final = 0.0490026 3.00272e-10 Force max component initial, final = 0.0317392 5.62361e-11 Final line search alpha, max atom move = 0.5 2.81181e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.564 | 15.564 | 15.564 | 0.0 | 98.02 Neigh | 0.020922 | 0.020922 | 0.020922 | 0.0 | 0.13 Comm | 0.072424 | 0.072424 | 0.072424 | 0.0 | 0.46 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.00 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.01 Other | | 0.2191 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137473 ave 137473 max 137473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137473 Ave neighs/atom = 1185.11 Neighbor list builds = 10 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 : 178564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178564 -13.824519 -13.824519 3.0865479 10.194355 -8.9900402 8.0553291 -13.824519 0 178600 -13.824561 -13.824561 0.25142518 0.055916604 0.35276497 0.34559398 -13.824561 0 178700 -13.824563 -13.824563 0.23189421 0.18916423 0.2861653 0.2203531 -13.824563 0 178800 -13.824563 -13.824563 0.025498494 0.028409541 0.034818961 0.013266979 -13.824563 0 178900 -13.824563 -13.824563 0.0076196312 0.016980375 -0.00067268006 0.0065511987 -13.824563 0 179000 -13.824563 -13.824563 0.0044854124 0.0037132073 -0.0034925351 0.013235565 -13.824563 0 179052 -13.824563 -13.824563 -0.00088545638 -0.0011710511 -0.0017339158 0.00024859774 -13.824563 0 Loop time of 12.395 on 1 procs for 488 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8245187862 -13.8245631305 -13.8245631305 Force two-norm initial, final = 0.0513514 8.18404e-06 Force max component initial, final = 0.0329359 5.60364e-06 Final line search alpha, max atom move = 1 5.60364e-06 Iterations, force evaluations = 488 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.146 | 12.146 | 12.146 | 0.0 | 97.99 Neigh | 0.023514 | 0.023514 | 0.023514 | 0.0 | 0.19 Comm | 0.050897 | 0.050897 | 0.050897 | 0.0 | 0.41 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.01 Other | | 0.1743 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137478 ave 137478 max 137478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137478 Ave neighs/atom = 1185.16 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 : 179052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179052 -13.818569 -13.818569 9.1084994 9.6853538 -7.3367794 24.976924 -13.818569 0 179100 -13.818912 -13.818912 -0.25016188 0.65707508 -0.59272885 -0.81483186 -13.818912 0 179200 -13.818921 -13.818921 -0.075141173 -0.24048327 -0.093424099 0.10848385 -13.818921 0 179300 -13.818921 -13.818921 0.038235653 0.030221539 0.039869706 0.044615714 -13.818921 0 179400 -13.818921 -13.818921 -0.0046287627 -0.0065728328 -0.002410196 -0.0049032594 -13.818921 0 179500 -13.818921 -13.818921 0.0044285877 0.0032776962 0.00506006 0.0049480069 -13.818921 0 179510 -13.818921 -13.818921 0.00038822397 0.00040142323 0.00068805541 7.5193277e-05 -13.818921 0 Loop time of 9.26839 on 1 procs for 458 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8185692091 -13.8189208325 -13.8189208325 Force two-norm initial, final = 0.0913972 3.15917e-06 Force max component initial, final = 0.0807027 2.22413e-06 Final line search alpha, max atom move = 1 2.22413e-06 Iterations, force evaluations = 458 915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0467 | 9.0467 | 9.0467 | 0.0 | 97.61 Neigh | 0.048614 | 0.048614 | 0.048614 | 0.0 | 0.52 Comm | 0.046724 | 0.046724 | 0.046724 | 0.0 | 0.50 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.00 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.01 Other | | 0.1256 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137390 ave 137390 max 137390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137390 Ave neighs/atom = 1184.4 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 : 179510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179510 -13.809396 -13.809396 14.5103 8.08686 -5.2051045 40.649143 -13.809396 0 179600 -13.810257 -13.810257 -0.32084706 -2.7630944 0.58525147 1.2153017 -13.810257 0 179700 -13.810261 -13.810261 -0.11423916 -0.079118063 -0.13331745 -0.13028197 -13.810261 0 179800 -13.810261 -13.810261 -0.015927698 -0.037625657 -0.0041330048 -0.0060244331 -13.810261 0 179900 -13.810261 -13.810261 0.0043234207 0.0087669012 0.00092336922 0.0032799917 -13.810261 0 180000 -13.810261 -13.810261 -0.0008884094 -0.0014159399 -0.0040391516 0.0027898633 -13.810261 0 180100 -13.810261 -13.810261 9.4069246e-05 0.00021956923 0.00033518688 -0.00027254837 -13.810261 0 180200 -13.810261 -13.810261 -1.7027483e-08 -4.5915825e-07 -1.8611404e-06 2.2692162e-06 -13.810261 0 180221 -13.810261 -13.810261 3.310395e-09 -4.3406582e-07 -9.8937183e-08 5.4293419e-07 -13.810261 0 Loop time of 17.1042 on 1 procs for 711 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8093957241 -13.8102611182 -13.8102611182 Force two-norm initial, final = 0.13785 7.03247e-09 Force max component initial, final = 0.131376 1.75455e-09 Final line search alpha, max atom move = 0.5 8.77274e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.723 | 16.723 | 16.723 | 0.0 | 97.77 Neigh | 0.051018 | 0.051018 | 0.051018 | 0.0 | 0.30 Comm | 0.089633 | 0.089633 | 0.089633 | 0.0 | 0.52 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.01 Other | | 0.2388 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137286 ave 137286 max 137286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137286 Ave neighs/atom = 1183.5 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 : 180221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180221 -13.798524 -13.798524 17.971201 5.773062 -3.2757808 51.416323 -13.798524 0 180300 -13.799819 -13.799819 0.33519954 0.4999035 0.28384726 0.22184785 -13.799819 0 180400 -13.799834 -13.799834 -0.16985272 0.11337666 -0.29580962 -0.32712521 -13.799834 0 180500 -13.799835 -13.799835 -0.02455626 -0.24495272 0.18353933 -0.012255391 -13.799835 0 180600 -13.799836 -13.799836 0.0090776051 0.012421677 0.016689436 -0.0018782982 -13.799836 0 180700 -13.799836 -13.799836 -0.00021319241 -0.0005052449 0.00014381828 -0.00027815061 -13.799836 0 180800 -13.799836 -13.799836 1.371756e-05 9.842751e-05 -1.1163624e-05 -4.6111206e-05 -13.799836 0 180900 -13.799836 -13.799836 4.8682483e-05 2.0788763e-05 6.2937101e-05 6.2321585e-05 -13.799836 0 181000 -13.799836 -13.799836 3.1673052e-06 -4.9933388e-07 1.0943408e-05 -9.4215874e-07 -13.799836 0 181100 -13.799836 -13.799836 2.481093e-06 5.4862753e-06 -3.4697291e-06 5.4267329e-06 -13.799836 0 181200 -13.799836 -13.799836 3.9796631e-08 -6.0423186e-08 1.0627813e-07 7.3534944e-08 -13.799836 0 181284 -13.799836 -13.799836 -3.0266168e-09 -2.9563716e-09 -3.3738725e-09 -2.7496063e-09 -13.799836 0 Loop time of 22.3158 on 1 procs for 1063 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7985235406 -13.7998356344 -13.7998356344 Force two-norm initial, final = 0.171205 5.27408e-11 Force max component initial, final = 0.166245 1.09148e-11 Final line search alpha, max atom move = 0.5 5.4574e-12 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.781 | 21.781 | 21.781 | 0.0 | 97.60 Neigh | 0.10248 | 0.10248 | 0.10248 | 0.0 | 0.46 Comm | 0.12666 | 0.12666 | 0.12666 | 0.0 | 0.57 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.0013697 | 0.0013697 | 0.0013697 | 0.0 | 0.01 Other | | 0.3042 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137222 ave 137222 max 137222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137222 Ave neighs/atom = 1182.95 Neighbor list builds = 45 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181284 -13.787355 -13.787355 19.240079 3.2150311 -1.8029097 56.308116 -13.787355 0 181300 -13.788666 -13.788666 -7.661368 -2.6455371 -12.505359 -7.833208 -13.788666 0 181400 -13.788865 -13.788865 0.19640308 0.48221631 -0.19345488 0.30044782 -13.788865 0 181500 -13.788869 -13.788869 0.049390674 0.11042117 0.024189495 0.013561355 -13.788869 0 181600 -13.788869 -13.788869 -0.034407658 -0.064657908 0.038703108 -0.077268173 -13.788869 0 181700 -13.78887 -13.78887 -0.0055575051 -0.0053886757 -0.0060516681 -0.0052321716 -13.78887 0 181800 -13.78887 -13.78887 0.0061176997 0.0059711694 0.00055955689 0.011822373 -13.78887 0 181900 -13.78887 -13.78887 0.00086461654 -0.00026306593 0.00080384989 0.0020530657 -13.78887 0 182000 -13.78887 -13.78887 -5.1167864e-05 0.00058913861 1.2310233e-05 -0.00075495243 -13.78887 0 182100 -13.78887 -13.78887 3.1122795e-05 3.8520971e-05 3.3181853e-05 2.1665561e-05 -13.78887 0 182200 -13.78887 -13.78887 3.5715164e-07 -1.7667966e-07 1.4145188e-07 1.1066827e-06 -13.78887 0 182300 -13.78887 -13.78887 -7.3175423e-08 -1.3425234e-07 -7.598025e-08 -9.2936839e-09 -13.78887 0 182351 -13.78887 -13.78887 -2.5241017e-10 -4.5043057e-09 4.2164527e-09 -4.6937752e-10 -13.78887 0 Loop time of 21.9978 on 1 procs for 1067 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7873554906 -13.7888696394 -13.7888696394 Force two-norm initial, final = 0.186377 3.64747e-11 Force max component initial, final = 0.182159 1.4582e-11 Final line search alpha, max atom move = 0.5 7.29098e-12 Iterations, force evaluations = 1067 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.467 | 21.467 | 21.467 | 0.0 | 97.59 Neigh | 0.099925 | 0.099925 | 0.099925 | 0.0 | 0.45 Comm | 0.11156 | 0.11156 | 0.11156 | 0.0 | 0.51 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.00 Modify | 0.0013258 | 0.0013258 | 0.0013258 | 0.0 | 0.01 Other | | 0.3175 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137024 ave 137024 max 137024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137024 Ave neighs/atom = 1181.24 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 : 182351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182351 -13.776766 -13.776766 18.836992 1.0429424 -0.85036627 56.3184 -13.776766 0 182400 -13.778198 -13.778198 0.044425047 -0.7280194 0.40360368 0.45769086 -13.778198 0 182500 -13.778244 -13.778244 0.078382753 0.23433015 0.013582899 -0.012764789 -13.778244 0 182600 -13.778245 -13.778245 0.010229621 -0.11125628 0.18790723 -0.045962087 -13.778245 0 182700 -13.778245 -13.778245 -0.043884031 -0.052400295 -0.092849606 0.013597809 -13.778245 0 182800 -13.778245 -13.778245 -0.015532639 -0.010705604 -0.019585284 -0.016307031 -13.778245 0 182900 -13.778245 -13.778245 -0.0011011145 -0.018599131 0.0027896862 0.012506102 -13.778245 0 183000 -13.778245 -13.778245 0.0067817318 0.0082244484 0.0064564476 0.0056642995 -13.778245 0 183100 -13.778245 -13.778245 -0.00026765309 -8.3408812e-05 -0.00036307113 -0.00035647932 -13.778245 0 183200 -13.778245 -13.778245 0.00019822325 0.00023448943 0.00027456779 8.5612539e-05 -13.778245 0 183300 -13.778245 -13.778245 -1.407845e-05 -3.1381116e-05 -3.6153633e-05 2.5299399e-05 -13.778245 0 183400 -13.778245 -13.778245 -3.5278933e-06 2.3761051e-06 1.1942989e-05 -2.4902774e-05 -13.778245 0 183408 -13.778245 -13.778245 -3.7538647e-08 -1.0174138e-07 -3.0854993e-08 1.9980431e-08 -13.778245 0 Loop time of 23.6755 on 1 procs for 1057 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7767656398 -13.7782452891 -13.7782452891 Force two-norm initial, final = 0.186068 3.278e-08 Force max component initial, final = 0.1823 7.37816e-09 Final line search alpha, max atom move = 0.5 3.68908e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.072 | 23.072 | 23.072 | 0.0 | 97.45 Neigh | 0.10775 | 0.10775 | 0.10775 | 0.0 | 0.46 Comm | 0.14569 | 0.14569 | 0.14569 | 0.0 | 0.62 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.00 Modify | 0.0014064 | 0.0014064 | 0.0014064 | 0.0 | 0.01 Other | | 0.3486 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137168 ave 137168 max 137168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137168 Ave neighs/atom = 1182.48 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 : 183408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183408 -13.767177 -13.767177 17.463014 -0.48738517 -0.27329474 53.149721 -13.767177 0 183500 -13.768444 -13.768444 1.170183 1.1413095 -1.2132157 3.5824552 -13.768444 0 183600 -13.768469 -13.768469 -0.042373103 0.013186483 -0.8470864 0.70678061 -13.768469 0 183700 -13.768473 -13.768473 0.038899091 0.3161343 -0.37117852 0.17174149 -13.768473 0 183800 -13.768477 -13.768477 0.0044239595 -0.057896337 0.10013573 -0.028967514 -13.768477 0 183900 -13.768478 -13.768478 0.0043560558 -0.0018929976 -0.0010993141 0.016060479 -13.768478 0 184000 -13.768478 -13.768478 0.00010314263 0.00027747184 -0.0001983182 0.00023027424 -13.768478 0 184064 -13.768478 -13.768478 -0.00010343781 2.5882938e-05 -0.00034198479 5.788419e-06 -13.768478 0 Loop time of 16.2101 on 1 procs for 656 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7671773221 -13.7684775647 -13.7684775647 Force two-norm initial, final = 0.175549 1.16321e-06 Force max component initial, final = 0.172148 1.10824e-06 Final line search alpha, max atom move = 1 1.10824e-06 Iterations, force evaluations = 656 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.784 | 15.784 | 15.784 | 0.0 | 97.37 Neigh | 0.16014 | 0.16014 | 0.16014 | 0.0 | 0.99 Comm | 0.07869 | 0.07869 | 0.07869 | 0.0 | 0.49 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.01 Other | | 0.186 | | | 1.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137080 ave 137080 max 137080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137080 Ave neighs/atom = 1181.72 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 : 184064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184064 -13.758755 -13.758755 15.545014 -1.5004692 0.075758734 48.059754 -13.758755 0 184100 -13.759756 -13.759756 -0.41049956 -0.39937591 -0.48853426 -0.34358851 -13.759756 0 184200 -13.759814 -13.759814 0.12645804 0.32181302 0.44281652 -0.38525542 -13.759814 0 184300 -13.759815 -13.759815 0.015933044 -0.0027836722 0.052068601 -0.0014857973 -13.759815 0 184400 -13.759815 -13.759815 0.00018443952 0.0013670756 -0.00046519482 -0.00034856228 -13.759815 0 184500 -13.759815 -13.759815 0.0034560385 -0.00067350543 0.005885365 0.0051562559 -13.759815 0 184600 -13.759815 -13.759815 -0.00023036767 6.3339685e-05 -0.00059279237 -0.00016165032 -13.759815 0 184700 -13.759815 -13.759815 -0.00060658214 -0.00022887303 -0.00085978655 -0.00073108684 -13.759815 0 184800 -13.759815 -13.759815 -7.3963004e-05 -0.00016265502 2.7831528e-05 -8.7065522e-05 -13.759815 0 184900 -13.759815 -13.759815 -0.00021822216 -0.00026979747 -8.7669356e-05 -0.00029719967 -13.759815 0 185000 -13.759815 -13.759815 -4.07243e-05 -1.8278243e-05 -4.16553e-05 -6.2239357e-05 -13.759815 0 185100 -13.759815 -13.759815 -4.4888342e-05 -2.0712168e-05 -7.2648991e-05 -4.1303867e-05 -13.759815 0 185200 -13.759815 -13.759815 1.6915998e-06 -2.1574323e-06 1.3399668e-05 -6.1674359e-06 -13.759815 0 185300 -13.759815 -13.759815 -2.1674506e-06 3.8314002e-06 -4.1792738e-06 -6.1544781e-06 -13.759815 0 185338 -13.759815 -13.759815 1.0000509e-06 2.4571404e-06 4.8921642e-07 5.3795746e-08 -13.759815 0 Loop time of 26.8825 on 1 procs for 1274 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 = -13.7587546061 -13.75981505 -13.75981505 Force two-norm initial, final = 0.158806 8.15093e-09 Force max component initial, final = 0.155753 7.96815e-09 Final line search alpha, max atom move = 1 7.96815e-09 Iterations, force evaluations = 1274 2541 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.247 | 26.247 | 26.247 | 0.0 | 97.64 Neigh | 0.081232 | 0.081232 | 0.081232 | 0.0 | 0.30 Comm | 0.1285 | 0.1285 | 0.1285 | 0.0 | 0.48 Output | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.00 Modify | 0.0015886 | 0.0015886 | 0.0015886 | 0.0 | 0.01 Other | | 0.4239 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136879 ave 136879 max 136879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136879 Ave neighs/atom = 1179.99 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 : 185338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185338 -13.751527 -13.751527 13.440958 -2.0449054 0.23678959 42.130989 -13.751527 0 185400 -13.752328 -13.752328 1.3778339 0.73381608 2.9955591 0.40412661 -13.752328 0 185500 -13.75234 -13.75234 -0.5889655 -0.73012002 -0.0084284711 -1.028348 -13.75234 0 185600 -13.752342 -13.752342 0.15485116 0.18199452 0.047130713 0.23542826 -13.752342 0 185700 -13.752343 -13.752343 0.071604323 0.17884397 -0.077188157 0.11315716 -13.752343 0 185800 -13.752344 -13.752344 -0.023643567 -0.02751488 -0.011544459 -0.031871363 -13.752344 0 185900 -13.752344 -13.752344 -0.037053349 -0.061625207 -0.050590978 0.0010561359 -13.752344 0 186000 -13.752344 -13.752344 -0.0021594709 -0.00097441092 -0.0083571389 0.002853137 -13.752344 0 186100 -13.752344 -13.752344 0.00080275392 0.00067093219 0.001148684 0.00058864556 -13.752344 0 186200 -13.752344 -13.752344 0.0001496797 0.00018389498 0.00015085193 0.0001142922 -13.752344 0 186300 -13.752344 -13.752344 2.1379298e-05 3.2553386e-05 1.7876032e-05 1.3708477e-05 -13.752344 0 186395 -13.752344 -13.752344 1.1050426e-09 8.2332417e-10 4.854579e-09 -2.3627755e-09 -13.752344 0 Loop time of 24.6893 on 1 procs for 1057 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7515274296 -13.7523437112 -13.7523437112 Force two-norm initial, final = 0.139309 8.37308e-10 Force max component initial, final = 0.136613 1.72615e-10 Final line search alpha, max atom move = 0.5 8.63073e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.131 | 24.131 | 24.131 | 0.0 | 97.74 Neigh | 0.083954 | 0.083954 | 0.083954 | 0.0 | 0.34 Comm | 0.13411 | 0.13411 | 0.13411 | 0.0 | 0.54 Output | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.00 Modify | 0.0014222 | 0.0014222 | 0.0014222 | 0.0 | 0.01 Other | | 0.3387 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136767 ave 136767 max 136767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136767 Ave neighs/atom = 1179.03 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 : 186395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186395 -13.745468 -13.745468 11.337092 -2.159751 0.28380395 35.887223 -13.745468 0 186400 -13.745782 -13.745782 -42.736757 -50.82833 -51.089697 -26.292243 -13.745782 0 186500 -13.746055 -13.746055 0.3376436 0.35213508 0.65322143 0.0075742863 -13.746055 0 186600 -13.746057 -13.746057 -0.043390033 -0.01371922 -0.21893554 0.10248466 -13.746057 0 186700 -13.746059 -13.746059 -0.15416837 -0.27926897 0.045687202 -0.22892334 -13.746059 0 186800 -13.746063 -13.746063 0.19535252 0.36431458 0.39626104 -0.17451807 -13.746063 0 186900 -13.746063 -13.746063 0.0075817432 0.012535133 0.013548555 -0.0033384584 -13.746063 0 187000 -13.746063 -13.746063 0.034199554 0.0417841 0.037791677 0.023022887 -13.746063 0 187100 -13.746063 -13.746063 -0.0040886779 -0.0033675503 -0.0040093842 -0.0048890993 -13.746063 0 187200 -13.746063 -13.746063 0.0036329517 -0.0020191479 0.0054660125 0.0074519904 -13.746063 0 187300 -13.746063 -13.746063 -0.0003293055 0.001714771 -0.0040174988 0.0013148113 -13.746063 0 187400 -13.746063 -13.746063 -0.00077942197 0.00056154327 -0.00037880377 -0.0025210054 -13.746063 0 187500 -13.746063 -13.746063 0.00024916641 -0.00091919219 0.00028917273 0.0013775187 -13.746063 0 187600 -13.746063 -13.746063 -8.2239859e-05 -0.00015398771 -7.3702682e-05 -1.9029182e-05 -13.746063 0 187700 -13.746063 -13.746063 -1.8323758e-06 -2.0109564e-06 1.0791444e-06 -4.5653155e-06 -13.746063 0 187800 -13.746063 -13.746063 4.2196851e-08 -8.1648297e-08 1.2614484e-07 8.2094008e-08 -13.746063 0 187885 -13.746063 -13.746063 7.2970125e-10 3.6123648e-09 6.7672681e-10 -2.0999879e-09 -13.746063 0 Loop time of 30.0918 on 1 procs for 1490 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 = -13.7454684882 -13.7460631135 -13.7460631135 Force two-norm initial, final = 0.118735 1.37902e-11 Force max component initial, final = 0.116425 1.17247e-11 Final line search alpha, max atom move = 1 1.17247e-11 Iterations, force evaluations = 1490 2976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.476 | 29.476 | 29.476 | 0.0 | 97.95 Neigh | 0.035599 | 0.035599 | 0.035599 | 0.0 | 0.12 Comm | 0.15296 | 0.15296 | 0.15296 | 0.0 | 0.51 Output | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.00 Modify | 0.0018651 | 0.0018651 | 0.0018651 | 0.0 | 0.01 Other | | 0.425 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136727 ave 136727 max 136727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136727 Ave neighs/atom = 1178.68 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 : 187885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187885 -13.740523 -13.740523 9.2246548 -2.1141179 0.28480393 29.503278 -13.740523 0 187900 -13.74087 -13.74087 0.31573901 0.87004412 -0.51651174 0.59368465 -13.74087 0 188000 -13.740928 -13.740928 -0.048050291 -0.22589704 -0.25829744 0.34004361 -13.740928 0 188100 -13.74093 -13.74093 -0.08830075 -0.14791378 0.1187587 -0.23574717 -13.74093 0 188200 -13.74093 -13.74093 -0.01583294 -0.0091712627 -0.024422613 -0.013904944 -13.74093 0 188300 -13.74093 -13.74093 0.00057883059 -0.00080046544 0.0013617677 0.0011751895 -13.74093 0 188400 -13.74093 -13.74093 3.1541424e-05 4.0852082e-05 5.4686439e-05 -9.1424816e-07 -13.74093 0 188500 -13.74093 -13.74093 2.1830669e-06 8.2707549e-06 -1.8515211e-06 1.2996696e-07 -13.74093 0 188600 -13.74093 -13.74093 1.321281e-09 2.4787211e-08 -6.4085345e-10 -2.0182515e-08 -13.74093 0 188700 -13.74093 -13.74093 2.1011594e-09 2.5956756e-09 4.5533561e-09 -8.4555333e-10 -13.74093 0 188747 -13.74093 -13.74093 9.7656676e-10 2.7292871e-10 2.0517789e-09 6.0499265e-10 -13.74093 0 Loop time of 17.373 on 1 procs for 862 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 = -13.7405233049 -13.7409302921 -13.7409302921 Force two-norm initial, final = 0.097696 7.02725e-12 Force max component initial, final = 0.0957548 6.66133e-12 Final line search alpha, max atom move = 1 6.66133e-12 Iterations, force evaluations = 862 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.947 | 16.947 | 16.947 | 0.0 | 97.55 Neigh | 0.065989 | 0.065989 | 0.065989 | 0.0 | 0.38 Comm | 0.089423 | 0.089423 | 0.089423 | 0.0 | 0.51 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.01 Other | | 0.2696 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136793 ave 136793 max 136793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136793 Ave neighs/atom = 1179.25 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 : 188747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188747 -13.736632 -13.736632 7.2128546 -1.8746435 0.24087228 23.272335 -13.736632 0 188800 -13.736881 -13.736881 0.21141294 0.15165944 0.3663274 0.11625199 -13.736881 0 188900 -13.736886 -13.736886 0.10508075 0.12895251 0.24763282 -0.061343067 -13.736886 0 189000 -13.736886 -13.736886 0.16999509 -0.079066565 0.20332489 0.38572693 -13.736886 0 189100 -13.736887 -13.736887 0.15156313 0.35078354 -0.92362127 1.0275271 -13.736887 0 189200 -13.736889 -13.736889 0.046079044 0.033494107 0.032385536 0.072357488 -13.736889 0 189300 -13.736889 -13.736889 0.014843037 0.0041191361 0.0048251893 0.035584785 -13.736889 0 189400 -13.736889 -13.736889 0.003056341 -0.0023581783 -0.0017406976 0.013267899 -13.736889 0 189500 -13.736889 -13.736889 6.7940571e-05 -0.00042862201 0.0013514276 -0.00071898383 -13.736889 0 189600 -13.736889 -13.736889 5.0085562e-05 4.1038165e-05 2.9319991e-05 7.9898531e-05 -13.736889 0 189640 -13.736889 -13.736889 5.9442932e-06 9.7597348e-06 2.6971705e-06 5.3759742e-06 -13.736889 0 Loop time of 20.2515 on 1 procs for 893 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7366317477 -13.7368887144 -13.7368887144 Force two-norm initial, final = 0.0771219 6.53932e-08 Force max component initial, final = 0.0755591 3.16973e-08 Final line search alpha, max atom move = 1 3.16973e-08 Iterations, force evaluations = 893 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.765 | 19.765 | 19.765 | 0.0 | 97.60 Neigh | 0.053004 | 0.053004 | 0.053004 | 0.0 | 0.26 Comm | 0.12841 | 0.12841 | 0.12841 | 0.0 | 0.63 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.01 Other | | 0.3032 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136781 ave 136781 max 136781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136781 Ave neighs/atom = 1179.15 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 : 189640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189640 -13.733741 -13.733741 5.3107325 -1.4876913 0.15409751 17.265791 -13.733741 0 189700 -13.733882 -13.733882 -1.0002108 -1.9258897 -0.65681942 -0.41792332 -13.733882 0 189800 -13.733884 -13.733884 -0.037451768 -0.021543766 -0.1173056 0.026494065 -13.733884 0 189900 -13.733884 -13.733884 -0.061077924 -0.040299743 -0.072265151 -0.070668878 -13.733884 0 190000 -13.733885 -13.733885 -0.016273487 -0.22805024 0.11060365 0.068626127 -13.733885 0 190100 -13.733885 -13.733885 0.0015041524 0.0022612228 0.015463088 -0.013211853 -13.733885 0 190200 -13.733885 -13.733885 0.0016759435 0.001269054 0.00090781676 0.0028509598 -13.733885 0 190300 -13.733885 -13.733885 -0.00041450495 -0.0034257219 0.00049327799 0.0016889291 -13.733885 0 190336 -13.733885 -13.733885 -3.0736284e-05 -0.0010273505 0.00017314468 0.00076199695 -13.733885 0 Loop time of 16.04 on 1 procs for 696 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7337411738 -13.7338848845 -13.7338848845 Force two-norm initial, final = 0.057247 4.42089e-06 Force max component initial, final = 0.0560737 3.33729e-06 Final line search alpha, max atom move = 1 3.33729e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.62 | 15.62 | 15.62 | 0.0 | 97.38 Neigh | 0.066802 | 0.066802 | 0.066802 | 0.0 | 0.42 Comm | 0.10884 | 0.10884 | 0.10884 | 0.0 | 0.68 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.01 Other | | 0.2428 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136701 ave 136701 max 136701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136701 Ave neighs/atom = 1178.46 Neighbor list builds = 21 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190336 -13.73181 -13.73181 3.5481376 -1.0077004 0.12458242 11.527531 -13.73181 0 190400 -13.731874 -13.731874 0.085242473 0.12209654 0.031626849 0.10200403 -13.731874 0 190500 -13.731875 -13.731875 0.11809769 0.1455951 0.15476336 0.053934601 -13.731875 0 190600 -13.731875 -13.731875 -0.027565382 -0.050326311 -0.049280105 0.016910269 -13.731875 0 190700 -13.731875 -13.731875 -0.015358826 -0.018568164 -0.019261075 -0.0082472384 -13.731875 0 190800 -13.731875 -13.731875 0.00023110975 -0.0004808256 -0.00042601902 0.0016001739 -13.731875 0 190900 -13.731875 -13.731875 0.001621192 0.0016573505 0.0016900609 0.0015161645 -13.731875 0 191000 -13.731875 -13.731875 -6.718227e-05 0.00054535371 0.00042887682 -0.0011757773 -13.731875 0 191100 -13.731875 -13.731875 -0.00026411025 -0.00094429087 0.00039697331 -0.00024501319 -13.731875 0 191200 -13.731875 -13.731875 -6.8700532e-05 -3.3069947e-05 -9.9251832e-05 -7.3779818e-05 -13.731875 0 191300 -13.731875 -13.731875 -0.00012907298 5.7507906e-05 -0.00021193021 -0.00023279663 -13.731875 0 191400 -13.731875 -13.731875 1.0205952e-05 -3.7971304e-05 6.4884055e-05 3.7051047e-06 -13.731875 0 191500 -13.731875 -13.731875 -2.613806e-05 -0.00010810734 -3.9645653e-05 6.9338811e-05 -13.731875 0 191600 -13.731875 -13.731875 8.8346961e-06 8.3430227e-06 2.2250178e-06 1.5936048e-05 -13.731875 0 191700 -13.731875 -13.731875 1.3194932e-05 1.5157995e-05 3.2513447e-05 -8.0866456e-06 -13.731875 0 191744 -13.731875 -13.731875 5.4111195e-09 -3.2954084e-08 5.9639878e-08 -1.0452436e-08 -13.731875 0 Loop time of 29.932 on 1 procs for 1408 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7318102796 -13.7318752067 -13.7318752067 Force two-norm initial, final = 0.0382252 9.08683e-09 Force max component initial, final = 0.0374459 2.36872e-09 Final line search alpha, max atom move = 0.5 1.18436e-09 Iterations, force evaluations = 1408 2811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.359 | 29.359 | 29.359 | 0.0 | 98.09 Neigh | 0.015698 | 0.015698 | 0.015698 | 0.0 | 0.05 Comm | 0.14238 | 0.14238 | 0.14238 | 0.0 | 0.48 Output | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.00 Modify | 0.0018513 | 0.0018513 | 0.0018513 | 0.0 | 0.01 Other | | 0.4121 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136629 ave 136629 max 136629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136629 Ave neighs/atom = 1177.84 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 : 191744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191744 -13.730811 -13.730811 1.8368124 -0.52039855 0.069175832 5.9616599 -13.730811 0 191800 -13.730828 -13.730828 -0.13654222 -0.15279485 -0.082586447 -0.17424537 -13.730828 0 191900 -13.730829 -13.730829 -0.05379122 -0.035174464 -0.051721023 -0.074478172 -13.730829 0 192000 -13.730829 -13.730829 -0.022366622 -0.01691599 -0.027704151 -0.022479726 -13.730829 0 192100 -13.730829 -13.730829 -0.0037201103 0.012799831 0.048114891 -0.072075054 -13.730829 0 192200 -13.730829 -13.730829 -0.00011989358 -0.00049481965 -0.00011450871 0.00024964761 -13.730829 0 192300 -13.730829 -13.730829 -1.547218e-05 -5.8506556e-05 -1.9917834e-05 3.2007849e-05 -13.730829 0 192400 -13.730829 -13.730829 9.6678401e-07 -7.3824377e-05 2.1625785e-05 5.5098943e-05 -13.730829 0 192500 -13.730829 -13.730829 2.3592723e-09 -7.0983237e-09 2.994058e-08 -1.5764439e-08 -13.730829 0 192520 -13.730829 -13.730829 -2.1336443e-08 -6.2210041e-08 -5.8343185e-08 5.6543897e-08 -13.730829 0 Loop time of 15.047 on 1 procs for 776 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7308109467 -13.7308285824 -13.7308285824 Force two-norm initial, final = 0.0197691 4.47009e-10 Force max component initial, final = 0.0193687 2.02129e-10 Final line search alpha, max atom move = 0.5 1.01065e-10 Iterations, force evaluations = 776 1549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.747 | 14.747 | 14.747 | 0.0 | 98.01 Neigh | 0.012684 | 0.012684 | 0.012684 | 0.0 | 0.08 Comm | 0.076731 | 0.076731 | 0.076731 | 0.0 | 0.51 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.01 Other | | 0.2094 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136685 ave 136685 max 136685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136685 Ave neighs/atom = 1178.32 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192520 -13.730727 -13.730727 0.15700972 -0.063294956 -0.0138599 0.54818402 -13.730727 0 192600 -13.730727 -13.730727 0.0014114236 0.0074432619 0.0024278108 -0.005636802 -13.730727 0 192700 -13.730727 -13.730727 0.00051663819 0.0022272405 -0.0034984222 0.0028210963 -13.730727 0 192800 -13.730727 -13.730727 0.00019779602 0.0012758492 -0.00046363649 -0.00021882462 -13.730727 0 192875 -13.730727 -13.730727 1.8425456e-07 8.2921937e-06 -8.9390341e-06 1.199604e-06 -13.730727 0 Loop time of 8.05095 on 1 procs for 355 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7307271743 -13.7307273344 -13.7307273344 Force two-norm initial, final = 0.00182529 2.32154e-07 Force max component initial, final = 0.00178112 5.34788e-08 Final line search alpha, max atom move = 0.5 2.67394e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8472 | 7.8472 | 7.8472 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063588 | 0.063588 | 0.063588 | 0.0 | 0.79 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.01 Other | | 0.1396 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136655 ave 136655 max 136655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136655 Ave neighs/atom = 1178.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192875 -13.731559 -13.731559 -1.460897 0.40396489 -0.11568806 -4.6709679 -13.731559 0 192900 -13.731569 -13.731569 0.10530743 -0.27903981 0.35693514 0.23802696 -13.731569 0 193000 -13.73157 -13.73157 -0.045190946 -0.013360215 -0.10140416 -0.020808463 -13.73157 0 193100 -13.73157 -13.73157 0.010487321 0.015997028 0.0006608074 0.014804128 -13.73157 0 193200 -13.73157 -13.73157 -0.0065686956 -0.011169862 -0.0070371099 -0.0014991154 -13.73157 0 193300 -13.73157 -13.73157 -0.00069695889 -0.0022497507 0.00029942496 -0.00014055094 -13.73157 0 193400 -13.73157 -13.73157 -3.2207285e-05 0.00028145422 -0.00025045544 -0.00012762063 -13.73157 0 193500 -13.73157 -13.73157 2.7018126e-05 -2.5047647e-06 4.9746598e-05 3.3812543e-05 -13.73157 0 193600 -13.73157 -13.73157 -2.1298148e-07 -1.9451956e-06 2.1791572e-06 -8.72906e-07 -13.73157 0 193700 -13.73157 -13.73157 8.6005019e-08 7.3263682e-08 8.3476159e-08 1.0127522e-07 -13.73157 0 193800 -13.73157 -13.73157 -7.612747e-09 -1.4845171e-08 -5.4997103e-09 -2.4933594e-09 -13.73157 0 193900 -13.73157 -13.73157 -2.8179438e-10 -1.6994545e-10 -2.4139696e-10 -4.3404074e-10 -13.73157 0 193908 -13.73157 -13.73157 4.2620007e-10 4.1910549e-10 4.7591918e-10 3.8357553e-10 -13.73157 0 Loop time of 19.7267 on 1 procs for 1033 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 = -13.731558816 -13.7315700755 -13.7315700755 Force two-norm initial, final = 0.0154925 2.51681e-12 Force max component initial, final = 0.0151767 1.54624e-12 Final line search alpha, max atom move = 1 1.54624e-12 Iterations, force evaluations = 1033 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.329 | 19.329 | 19.329 | 0.0 | 97.98 Neigh | 0.0045812 | 0.0045812 | 0.0045812 | 0.0 | 0.02 Comm | 0.11513 | 0.11513 | 0.11513 | 0.0 | 0.58 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.00 Modify | 0.0012963 | 0.0012963 | 0.0012963 | 0.0 | 0.01 Other | | 0.2761 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136679 ave 136679 max 136679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136679 Ave neighs/atom = 1178.27 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193908 -13.733321 -13.733321 -2.9820681 0.94307 -0.12107902 -9.7681952 -13.733321 0 194000 -13.733371 -13.733371 0.11510325 -0.017552529 0.2704759 0.092386369 -13.733371 0 194100 -13.733371 -13.733371 0.12079111 0.16800591 0.064357418 0.13000999 -13.733371 0 194200 -13.733371 -13.733371 -0.027387703 -0.081274244 0.030828808 -0.031717674 -13.733371 0 194300 -13.733371 -13.733371 -0.034272198 -0.050070209 0.016135739 -0.068882124 -13.733371 0 194400 -13.733371 -13.733371 -0.00078885024 -0.0018721504 -0.00099516215 0.00050076181 -13.733371 0 194478 -13.733371 -13.733371 -0.00027933157 -0.00027060911 -0.00045701001 -0.00011037559 -13.733371 0 Loop time of 10.7647 on 1 procs for 570 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 = -13.7333209693 -13.7333712274 -13.7333712274 Force two-norm initial, final = 0.0324219 1.94585e-06 Force max component initial, final = 0.0317363 1.48462e-06 Final line search alpha, max atom move = 1 1.48462e-06 Iterations, force evaluations = 570 1139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.54 | 10.54 | 10.54 | 0.0 | 97.91 Neigh | 0.013758 | 0.013758 | 0.013758 | 0.0 | 0.13 Comm | 0.055609 | 0.055609 | 0.055609 | 0.0 | 0.52 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.01 Other | | 0.1542 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136647 ave 136647 max 136647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136647 Ave neighs/atom = 1177.99 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 : 194478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194478 -13.736041 -13.736041 -4.5602936 1.2948137 -0.17350851 -14.802186 -13.736041 0 194500 -13.736143 -13.736143 0.10202828 -0.45914344 0.43107855 0.33414973 -13.736143 0 194600 -13.736155 -13.736155 -0.0070168673 0.24158266 0.24506434 -0.5076976 -13.736155 0 194700 -13.736157 -13.736157 -0.08825427 0.14463743 -0.32326364 -0.086136602 -13.736157 0 194800 -13.736158 -13.736158 0.0078095632 -0.12529063 0.033009058 0.11571026 -13.736158 0 194900 -13.736158 -13.736158 -0.00014289684 -0.014232161 0.0108015 0.0030019705 -13.736158 0 195000 -13.736158 -13.736158 0.0012308619 -0.020244765 0.014502623 0.0094347279 -13.736158 0 195100 -13.736158 -13.736158 0.0048684429 0.0084850547 0.0004149584 0.0057053155 -13.736158 0 195124 -13.736158 -13.736158 0.00022039642 0.00035436785 -0.00036242595 0.00066924737 -13.736158 0 Loop time of 12.0323 on 1 procs for 646 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7360407748 -13.7361583331 -13.7361583331 Force two-norm initial, final = 0.0490878 3.75607e-06 Force max component initial, final = 0.048085 2.17405e-06 Final line search alpha, max atom move = 1 2.17405e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.78 | 11.78 | 11.78 | 0.0 | 97.90 Neigh | 0.016215 | 0.016215 | 0.016215 | 0.0 | 0.13 Comm | 0.062509 | 0.062509 | 0.062509 | 0.0 | 0.52 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.01 Other | | 0.1725 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136719 ave 136719 max 136719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136719 Ave neighs/atom = 1178.61 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 : 195124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195124 -13.739759 -13.739759 -6.1301232 1.5923884 -0.21828455 -19.764474 -13.739759 0 195200 -13.739966 -13.739966 0.040904216 0.40429575 0.15840477 -0.43998787 -13.739966 0 195300 -13.739972 -13.739972 -0.0047278583 -0.012170342 -0.0077466886 0.0057334554 -13.739972 0 195400 -13.739972 -13.739972 0.0082030685 0.0071225408 0.0059759794 0.011510685 -13.739972 0 195500 -13.739972 -13.739972 -0.0043341831 -0.002922328 0.00023212882 -0.01031235 -13.739972 0 195600 -13.739972 -13.739972 0.0015933322 -0.00050947944 -0.0037340899 0.0090235659 -13.739972 0 195700 -13.739972 -13.739972 -1.3166607e-05 -6.1411832e-06 5.4410851e-06 -3.8799723e-05 -13.739972 0 195800 -13.739972 -13.739972 3.1643186e-05 -1.55509e-05 -7.5721941e-05 0.0001862024 -13.739972 0 195838 -13.739972 -13.739972 5.8201231e-09 -6.8343413e-08 4.1041277e-08 4.4762505e-08 -13.739972 0 Loop time of 15.4054 on 1 procs for 714 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7397587353 -13.739972473 -13.739972473 Force two-norm initial, final = 0.0655027 6.60638e-09 Force max component initial, final = 0.064192 1.40826e-09 Final line search alpha, max atom move = 0.5 7.04132e-10 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.028 | 15.028 | 15.028 | 0.0 | 97.55 Neigh | 0.032206 | 0.032206 | 0.032206 | 0.0 | 0.21 Comm | 0.1257 | 0.1257 | 0.1257 | 0.0 | 0.82 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.00 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.01 Other | | 0.2185 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136799 ave 136799 max 136799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136799 Ave neighs/atom = 1179.3 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 : 195838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195838 -13.744526 -13.744526 -7.7178111 1.7576852 -0.26521219 -24.645906 -13.744526 0 195900 -13.744821 -13.744821 -0.30751371 -1.2541035 0.049767603 0.28179472 -13.744821 0 196000 -13.744855 -13.744855 1.0524293 1.1170875 0.94045987 1.0997406 -13.744855 0 196100 -13.744865 -13.744865 0.078841345 0.001711981 -0.11246972 0.34728177 -13.744865 0 196200 -13.744866 -13.744866 0.0032723361 0.0095016243 0.0086809635 -0.0083655796 -13.744866 0 196300 -13.744866 -13.744866 -0.017277388 0.041882742 -0.036756713 -0.056958192 -13.744866 0 196400 -13.744866 -13.744866 -0.0014779562 -0.0027981389 0.001014229 -0.0026499588 -13.744866 0 196500 -13.744866 -13.744866 -0.0017104434 0.007934788 -0.010391628 -0.0026744899 -13.744866 0 196600 -13.744866 -13.744866 -0.00064845644 -0.00060208158 -3.6979021e-05 -0.0013063087 -13.744866 0 196700 -13.744866 -13.744866 5.4214614e-06 1.2785978e-06 6.1655563e-06 8.8202302e-06 -13.744866 0 196800 -13.744866 -13.744866 -2.1422606e-07 -1.1427603e-07 -6.7873994e-08 -4.6052816e-07 -13.744866 0 196857 -13.744866 -13.744866 -6.7020713e-07 7.6787338e-07 -1.1593905e-06 -1.6191043e-06 -13.744866 0 Loop time of 23.6608 on 1 procs for 1019 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 = -13.7445262044 -13.7448657113 -13.7448657113 Force two-norm initial, final = 0.0816202 6.93772e-09 Force max component initial, final = 0.0800241 5.25714e-09 Final line search alpha, max atom move = 1 5.25714e-09 Iterations, force evaluations = 1019 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.167 | 23.167 | 23.167 | 0.0 | 97.91 Neigh | 0.077143 | 0.077143 | 0.077143 | 0.0 | 0.33 Comm | 0.10905 | 0.10905 | 0.10905 | 0.0 | 0.46 Output | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.00 Modify | 0.0013559 | 0.0013559 | 0.0013559 | 0.0 | 0.01 Other | | 0.3056 | | | 1.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136833 ave 136833 max 136833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136833 Ave neighs/atom = 1179.59 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 : 196857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196857 -13.750399 -13.750399 -9.3167318 1.7758983 -0.27493077 -29.451163 -13.750399 0 196900 -13.750868 -13.750868 -2.9904673 -1.7926497 -2.2702012 -4.9085511 -13.750868 0 197000 -13.750893 -13.750893 0.40505013 0.45059389 0.23126955 0.53328696 -13.750893 0 197100 -13.750894 -13.750894 -0.0065941196 -0.037781979 -0.014642895 0.032642515 -13.750894 0 197200 -13.750894 -13.750894 -0.044417243 -0.03926859 -0.010404564 -0.083578576 -13.750894 0 197300 -13.750894 -13.750894 -0.016649992 0.00091405773 0.019371811 -0.070235844 -13.750894 0 197400 -13.750894 -13.750894 -0.0054030061 -0.003193644 -0.004322234 -0.0086931403 -13.750894 0 197500 -13.750894 -13.750894 -0.00068641689 -0.00064543073 -0.00064426664 -0.00076955331 -13.750894 0 197600 -13.750894 -13.750894 -1.4502205e-05 0.00043946221 -0.00039008263 -9.2886192e-05 -13.750894 0 197618 -13.750894 -13.750894 2.5036172e-06 1.5502317e-05 8.8219229e-05 -9.6210695e-05 -13.750894 0 Loop time of 20.7167 on 1 procs for 761 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7503992003 -13.7508940111 -13.7508940111 Force two-norm initial, final = 0.0974543 5.24339e-07 Force max component initial, final = 0.0955936 3.12284e-07 Final line search alpha, max atom move = 0.5 1.56142e-07 Iterations, force evaluations = 761 1519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.259 | 20.259 | 20.259 | 0.0 | 97.79 Neigh | 0.092298 | 0.092298 | 0.092298 | 0.0 | 0.45 Comm | 0.10775 | 0.10775 | 0.10775 | 0.0 | 0.52 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0010886 | 0.0010886 | 0.0010886 | 0.0 | 0.01 Other | | 0.2559 | | | 1.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136953 ave 136953 max 136953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136953 Ave neighs/atom = 1180.63 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 : 197618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197618 -13.757428 -13.757428 -10.927594 1.5748532 -0.26341274 -34.094224 -13.757428 0 197700 -13.758089 -13.758089 -1.2045538 -1.0478151 -0.11087274 -2.4549737 -13.758089 0 197800 -13.758105 -13.758105 -0.039731735 -0.087938382 -0.025138236 -0.0061185879 -13.758105 0 197900 -13.758105 -13.758105 0.00043254339 0.003290854 0.00038069757 -0.0023739214 -13.758105 0 198000 -13.758105 -13.758105 0.00013590051 0.00014413381 6.877849e-05 0.00019478923 -13.758105 0 198100 -13.758105 -13.758105 7.1008963e-06 -2.7514542e-05 3.8110344e-05 1.0706886e-05 -13.758105 0 198200 -13.758105 -13.758105 -1.0344884e-06 -2.2929283e-06 -1.3003137e-06 4.8977699e-07 -13.758105 0 198300 -13.758105 -13.758105 -6.8389262e-07 -8.5949544e-07 -4.8059905e-07 -7.1158336e-07 -13.758105 0 198324 -13.758105 -13.758105 -2.0545972e-09 5.7035553e-11 -5.7109825e-09 -5.0984459e-10 -13.758105 0 Loop time of 14.3686 on 1 procs for 706 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7574282989 -13.7581052709 -13.7581052709 Force two-norm initial, final = 0.112722 4.54185e-10 Force max component initial, final = 0.110618 9.77601e-11 Final line search alpha, max atom move = 0.5 4.888e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.938 | 13.938 | 13.938 | 0.0 | 97.00 Neigh | 0.16254 | 0.16254 | 0.16254 | 0.0 | 1.13 Comm | 0.074793 | 0.074793 | 0.074793 | 0.0 | 0.52 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.01 Other | | 0.1919 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136913 ave 136913 max 136913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136913 Ave neighs/atom = 1180.28 Neighbor list builds = 45 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 : 198324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198324 -13.765636 -13.765636 -12.357882 1.2727386 -0.12412261 -38.222261 -13.765636 0 198400 -13.766495 -13.766495 -0.36736861 -0.62444387 -0.12167686 -0.35598511 -13.766495 0 198500 -13.766511 -13.766511 0.00028184569 0.040753781 -0.017420551 -0.022487693 -13.766511 0 198600 -13.766511 -13.766511 -0.0048612906 0.013286848 -0.010520903 -0.017349816 -13.766511 0 198700 -13.766511 -13.766511 -0.014216924 -0.012774491 -0.010355904 -0.019520378 -13.766511 0 198800 -13.766511 -13.766511 0.00042993492 0.0020977591 0.0034591544 -0.0042671087 -13.766511 0 198900 -13.766511 -13.766511 0.00089116659 0.0011944828 0.00070774979 0.0007712672 -13.766511 0 199000 -13.766511 -13.766511 5.1605884e-05 -0.00015684156 0.00011430435 0.00019735486 -13.766511 0 199025 -13.766511 -13.766511 -0.00048456154 -0.00030809471 -0.0005195964 -0.00062599351 -13.766511 0 Loop time of 14.7378 on 1 procs for 701 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7656355031 -13.7665111685 -13.7665111685 Force two-norm initial, final = 0.12631 2.82894e-06 Force max component initial, final = 0.123953 2.0301e-06 Final line search alpha, max atom move = 1 2.0301e-06 Iterations, force evaluations = 701 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.363 | 14.363 | 14.363 | 0.0 | 97.45 Neigh | 0.092776 | 0.092776 | 0.092776 | 0.0 | 0.63 Comm | 0.092649 | 0.092649 | 0.092649 | 0.0 | 0.63 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 0.01 Other | | 0.1885 | | | 1.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136935 ave 136935 max 136935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136935 Ave neighs/atom = 1180.47 Neighbor list builds = 41 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 : 199025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199025 -13.774976 -13.774976 -13.732956 0.55038504 0.051548512 -41.800801 -13.774976 0 199100 -13.776032 -13.776032 0.015683276 0.046530849 0.12936895 -0.12884997 -13.776032 0 199200 -13.77605 -13.77605 0.037051757 -0.051303024 -0.016556482 0.17901478 -13.77605 0 199300 -13.77605 -13.77605 0.0044172046 0.0055513205 -0.0037355713 0.011435865 -13.77605 0 199400 -13.77605 -13.77605 0.0089477404 0.0071733943 0.001046999 0.018622828 -13.77605 0 199500 -13.77605 -13.77605 0.00025665579 -0.00014399823 4.5095727e-05 0.00086886988 -13.77605 0 199600 -13.77605 -13.77605 2.5377585e-06 -1.6996402e-05 -1.5309953e-05 3.9919631e-05 -13.77605 0 199700 -13.77605 -13.77605 -1.952208e-07 -3.8614811e-07 -8.534345e-07 6.539202e-07 -13.77605 0 199738 -13.77605 -13.77605 -2.7478829e-11 6.3079121e-11 -1.6442045e-09 1.4986889e-09 -13.77605 0 Loop time of 15.4728 on 1 procs for 713 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7749760254 -13.7760502813 -13.7760502813 Force two-norm initial, final = 0.138069 5.60266e-11 Force max component initial, final = 0.135485 1.28646e-11 Final line search alpha, max atom move = 0.5 6.43231e-12 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.104 | 15.104 | 15.104 | 0.0 | 97.62 Neigh | 0.089389 | 0.089389 | 0.089389 | 0.0 | 0.58 Comm | 0.0771 | 0.0771 | 0.0771 | 0.0 | 0.50 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.01 Other | | 0.2011 | | | 1.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137108 ave 137108 max 137108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137108 Ave neighs/atom = 1181.97 Neighbor list builds = 43 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199738 -13.785284 -13.785284 -14.807213 -0.56228189 0.47846851 -44.337824 -13.785284 0 199800 -13.786481 -13.786481 -1.9530934 -1.5721873 -2.0051528 -2.28194 -13.786481 0 199900 -13.786516 -13.786516 -0.37655383 -0.70409116 -0.12607833 -0.29949199 -13.786516 0 200000 -13.786517 -13.786517 0.031970591 0.13716174 -0.12279083 0.081540866 -13.786517 0 200100 -13.786517 -13.786517 0.00082464037 0.0032156966 0.0003095487 -0.0010513242 -13.786517 0 200200 -13.786518 -13.786518 -0.017535937 -0.013015655 -0.014990002 -0.024602153 -13.786518 0 200300 -13.786518 -13.786518 -3.8519073e-05 -0.0007594454 -0.00047410581 0.001117994 -13.786518 0 200400 -13.786518 -13.786518 0.00034306824 0.00046478725 0.0004189733 0.00014544417 -13.786518 0 200454 -13.786518 -13.786518 -7.8338129e-06 8.881191e-05 -9.901122e-05 -1.3302128e-05 -13.786518 0 Loop time of 18.5089 on 1 procs for 716 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7852840447 -13.7865175874 -13.7865175874 Force two-norm initial, final = 0.146446 5.83799e-07 Force max component initial, final = 0.143625 3.20554e-07 Final line search alpha, max atom move = 0.5 1.60277e-07 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.992 | 17.992 | 17.992 | 0.0 | 97.21 Neigh | 0.16371 | 0.16371 | 0.16371 | 0.0 | 0.88 Comm | 0.097739 | 0.097739 | 0.097739 | 0.0 | 0.53 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.01 Other | | 0.2542 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137132 ave 137132 max 137132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137132 Ave neighs/atom = 1182.17 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 : 200454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200454 -13.796169 -13.796169 -15.279206 -2.1130811 1.1804263 -44.904962 -13.796169 0 200500 -13.797386 -13.797386 -0.22484876 -1.2833221 -1.6825527 2.2913286 -13.797386 0 200600 -13.797462 -13.797462 0.046147751 0.020525913 -0.0045168867 0.12243423 -13.797462 0 200700 -13.797463 -13.797463 0.12868063 0.17392539 0.088897723 0.12321877 -13.797463 0 200800 -13.797463 -13.797463 -0.005203901 -0.015888402 0.019699415 -0.019422716 -13.797463 0 200900 -13.797463 -13.797463 -0.027454604 -0.041576697 -0.0012395783 -0.039547536 -13.797463 0 201000 -13.797463 -13.797463 -0.0002255147 -0.00093003751 0.0015927994 -0.001339306 -13.797463 0 201100 -13.797463 -13.797463 0.0013904679 0.0018983697 0.0008988178 0.0013742162 -13.797463 0 201163 -13.797463 -13.797463 1.6320205e-07 3.5695835e-06 4.6591081e-06 -7.7390855e-06 -13.797463 0 Loop time of 16.6821 on 1 procs for 709 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7961694447 -13.797462712 -13.797462712 Force two-norm initial, final = 0.148513 1.1186e-07 Force max component initial, final = 0.145374 2.50563e-08 Final line search alpha, max atom move = 0.5 1.25281e-08 Iterations, force evaluations = 709 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.15 | 16.15 | 16.15 | 0.0 | 96.81 Neigh | 0.20147 | 0.20147 | 0.20147 | 0.0 | 1.21 Comm | 0.10903 | 0.10903 | 0.10903 | 0.0 | 0.65 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.01 Other | | 0.2205 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137256 ave 137256 max 137256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137256 Ave neighs/atom = 1183.24 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 : 201163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201163 -13.806909 -13.806909 -14.750016 -4.0132393 2.306972 -42.543781 -13.806909 0 201200 -13.808009 -13.808009 0.97821131 1.0109464 0.89747339 1.0262141 -13.808009 0 201300 -13.808081 -13.808081 -0.23878403 0.53000267 0.97286597 -2.2192207 -13.808081 0 201400 -13.808088 -13.808088 0.020655684 0.11159477 0.11557499 -0.16520271 -13.808088 0 201500 -13.808089 -13.808089 -0.13559698 -0.093998298 -0.090945317 -0.22184732 -13.808089 0 201600 -13.808089 -13.808089 -0.068804167 -0.095879995 -0.08862176 -0.021910745 -13.808089 0 201700 -13.808089 -13.808089 0.020651325 0.0050901764 0.02700123 0.02986257 -13.808089 0 201800 -13.808089 -13.808089 -0.0011800679 0.011902446 -0.0046219047 -0.010820745 -13.808089 0 201900 -13.808089 -13.808089 0.00030295491 0.0017348722 -0.00083122786 5.2203834e-06 -13.808089 0 202000 -13.808089 -13.808089 0.00015661213 0.00020777653 0.00023451571 2.7544146e-05 -13.808089 0 202100 -13.808089 -13.808089 7.8571653e-06 9.0440357e-06 4.9292608e-06 9.5981994e-06 -13.808089 0 202200 -13.808089 -13.808089 4.1559488e-08 5.2003202e-08 6.8692764e-08 3.9824987e-09 -13.808089 0 202219 -13.808089 -13.808089 -4.2399082e-09 8.9605305e-10 -2.0916996e-08 7.3012183e-09 -13.808089 0 Loop time of 24.3289 on 1 procs for 1056 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8069094453 -13.808088874 -13.808088874 Force two-norm initial, final = 0.141318 1.31372e-10 Force max component initial, final = 0.137647 6.76377e-11 Final line search alpha, max atom move = 0.5 3.38189e-11 Iterations, force evaluations = 1056 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.666 | 23.666 | 23.666 | 0.0 | 97.27 Neigh | 0.1889 | 0.1889 | 0.1889 | 0.0 | 0.78 Comm | 0.11508 | 0.11508 | 0.11508 | 0.0 | 0.47 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.00 Modify | 0.0013647 | 0.0013647 | 0.0013647 | 0.0 | 0.01 Other | | 0.3573 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137350 ave 137350 max 137350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137350 Ave neighs/atom = 1184.05 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 : 202219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202219 -13.816375 -13.816375 -12.843655 -6.218962 3.8990769 -36.211079 -13.816375 0 202300 -13.817196 -13.817196 0.68887971 -0.20653045 1.3197465 0.95342303 -13.817196 0 202400 -13.81723 -13.81723 -0.11833875 -0.049430639 -0.076655521 -0.2289301 -13.81723 0 202500 -13.817231 -13.817231 0.01969653 0.0051339249 0.04511877 0.0088368942 -13.817231 0 202600 -13.817231 -13.817231 -0.0074152611 0.0099960461 -0.013301494 -0.018940335 -13.817231 0 202700 -13.817231 -13.817231 0.0043994476 -0.0046664011 0.0047964418 0.013068302 -13.817231 0 202800 -13.817231 -13.817231 0.0014194269 -0.0056982822 0.016689945 -0.0067333825 -13.817231 0 202900 -13.817231 -13.817231 -0.0043444389 -0.00312808 -0.014159735 0.004254498 -13.817231 0 203000 -13.817231 -13.817231 0.00014473389 0.00012570862 0.00017110215 0.0001373909 -13.817231 0 203100 -13.817231 -13.817231 -0.00030296416 -0.00071284993 0.00041582631 -0.00061186886 -13.817231 0 203200 -13.817231 -13.817231 -8.1797848e-07 -4.5754267e-06 -3.3058241e-07 2.4520737e-06 -13.817231 0 203276 -13.817231 -13.817231 -1.0775799e-09 4.0493025e-09 -8.2887293e-09 1.0066872e-09 -13.817231 0 Loop time of 24.8687 on 1 procs for 1057 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8163749506 -13.8172311557 -13.8172311557 Force two-norm initial, final = 0.121948 8.07183e-10 Force max component initial, final = 0.117094 1.53187e-10 Final line search alpha, max atom move = 0.5 7.65934e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.221 | 24.221 | 24.221 | 0.0 | 97.40 Neigh | 0.090051 | 0.090051 | 0.090051 | 0.0 | 0.36 Comm | 0.14023 | 0.14023 | 0.14023 | 0.0 | 0.56 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.0014396 | 0.0014396 | 0.0014396 | 0.0 | 0.01 Other | | 0.4154 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137526 ave 137526 max 137526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137526 Ave neighs/atom = 1185.57 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 : 203276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203276 -13.823184 -13.823184 -9.1376783 -8.1973127 6.0176261 -25.233348 -13.823184 0 203300 -13.823554 -13.823554 0.26389561 0.28544713 0.34720828 0.15903141 -13.823554 0 203400 -13.823597 -13.823597 -0.39008021 -0.56097424 -0.372406 -0.23686039 -13.823597 0 203500 -13.823597 -13.823597 0.085449038 0.10054765 0.087685058 0.068114404 -13.823597 0 203600 -13.823597 -13.823597 -0.070502549 -0.048361008 -0.098211986 -0.064934653 -13.823597 0 203700 -13.823597 -13.823597 -0.047221391 -0.15711903 -0.065780765 0.081235625 -13.823597 0 203800 -13.823597 -13.823597 -0.0081686823 -0.0053399371 -0.0040452294 -0.01512088 -13.823597 0 203900 -13.823597 -13.823597 0.0006417695 0.0011499333 0.0013994344 -0.00062405916 -13.823597 0 203982 -13.823597 -13.823597 -5.362528e-09 -7.7434677e-08 9.7696952e-08 -3.6349859e-08 -13.823597 0 Loop time of 15.9072 on 1 procs for 706 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8231838968 -13.8235971832 -13.8235971832 Force two-norm initial, final = 0.0896175 6.07741e-08 Force max component initial, final = 0.0815588 1.62173e-08 Final line search alpha, max atom move = 0.5 8.10866e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.524 | 15.524 | 15.524 | 0.0 | 97.59 Neigh | 0.068231 | 0.068231 | 0.068231 | 0.0 | 0.43 Comm | 0.075887 | 0.075887 | 0.075887 | 0.0 | 0.48 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.01 Other | | 0.2379 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137590 ave 137590 max 137590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137590 Ave neighs/atom = 1186.12 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203982 -13.826256 -13.826256 -4.1068958 -9.6053791 8.2216308 -10.936939 -13.826256 0 204000 -13.826325 -13.826325 0.10719815 0.078342023 0.11556675 0.12768569 -13.826325 0 204100 -13.826335 -13.826335 0.045086761 -0.017524209 0.11449748 0.038287009 -13.826335 0 204200 -13.826336 -13.826336 -0.096025209 -0.12201128 -0.084786191 -0.081278157 -13.826336 0 204300 -13.826336 -13.826336 0.002468679 0.0039651608 0.001601813 0.0018390631 -13.826336 0 204400 -13.826336 -13.826336 -0.0026742816 -0.0029104588 -0.0063555925 0.0012432066 -13.826336 0 204500 -13.826336 -13.826336 0.000237536 -0.00022233732 0.00048911796 0.00044582735 -13.826336 0 204600 -13.826336 -13.826336 0.00040222716 0.00096799298 5.6736563e-05 0.00018195195 -13.826336 0 204700 -13.826336 -13.826336 6.195775e-05 0.00012414686 4.8937366e-06 5.6832655e-05 -13.826336 0 204800 -13.826336 -13.826336 1.3909724e-06 4.208926e-07 2.1394942e-06 1.6125304e-06 -13.826336 0 204891 -13.826336 -13.826336 -3.1340939e-07 -3.1438627e-07 -3.4625859e-07 -2.795833e-07 -13.826336 0 Loop time of 19.3207 on 1 procs for 909 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 = -13.8262559052 -13.8263360015 -13.8263360015 Force two-norm initial, final = 0.0545457 1.76166e-09 Force max component initial, final = 0.0353395 1.11846e-09 Final line search alpha, max atom move = 1 1.11846e-09 Iterations, force evaluations = 909 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.935 | 18.935 | 18.935 | 0.0 | 98.00 Neigh | 0.026616 | 0.026616 | 0.026616 | 0.0 | 0.14 Comm | 0.093605 | 0.093605 | 0.093605 | 0.0 | 0.48 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.00 Modify | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 0.01 Other | | 0.2643 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137641 ave 137641 max 137641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137641 Ave neighs/atom = 1186.56 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 : 204891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204891 -13.825514 -13.825514 1.1670733 -10.053663 9.9124356 3.6424474 -13.825514 0 204900 -13.825527 -13.825527 -0.29935393 -0.41688786 0.11484325 -0.59601718 -13.825527 0 205000 -13.825529 -13.825529 0.051153176 0.033320204 0.063847006 0.056292319 -13.825529 0 205100 -13.825529 -13.825529 0.026290997 0.030275045 0.018089493 0.030508454 -13.825529 0 205200 -13.825529 -13.825529 0.011374468 0.0082825716 0.0044094348 0.021431399 -13.825529 0 205300 -13.825529 -13.825529 0.0026847717 0.0046866786 0.0075410711 -0.0041734347 -13.825529 0 205400 -13.825529 -13.825529 4.8844296e-05 -2.6002231e-05 5.6355857e-05 0.00011617926 -13.825529 0 205500 -13.825529 -13.825529 6.3529345e-06 7.7274017e-06 -1.0877491e-05 2.2208893e-05 -13.825529 0 205597 -13.825529 -13.825529 -4.7714465e-10 4.7059711e-07 -4.3078843e-07 -4.124011e-08 -13.825529 0 Loop time of 14.7929 on 1 procs for 706 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8255138888 -13.8255291727 -13.8255291727 Force two-norm initial, final = 0.0471749 1.18657e-08 Force max component initial, final = 0.0324813 2.32512e-09 Final line search alpha, max atom move = 0.5 1.16256e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.514 | 14.514 | 14.514 | 0.0 | 98.11 Neigh | 0.0036998 | 0.0036998 | 0.0036998 | 0.0 | 0.03 Comm | 0.07165 | 0.07165 | 0.07165 | 0.0 | 0.48 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.01 Other | | 0.2024 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137710 ave 137710 max 137710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137710 Ave neighs/atom = 1187.16 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 : 205597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205597 -13.821242 -13.821242 6.5516906 1.3078668 0.54053153 17.806673 -13.821242 0 205600 -13.821254 -13.821254 4.7326726 2.9617398 3.1148596 8.1214184 -13.821254 0 205700 -13.821419 -13.821419 -0.024181327 0.010833399 -0.30285084 0.21947346 -13.821419 0 205800 -13.821424 -13.821424 -0.042950151 -0.091729376 -0.069156665 0.032035587 -13.821424 0 205900 -13.821424 -13.821424 0.011884569 0.013891196 -0.0024922502 0.02425476 -13.821424 0 206000 -13.821424 -13.821424 -0.0014997721 -0.0075601851 0.0088919356 -0.0058310669 -13.821424 0 206100 -13.821424 -13.821424 0.0063888242 0.0072962826 0.011467785 0.00040240457 -13.821424 0 206200 -13.821424 -13.821424 0.00078809957 -0.001689664 0.0020251459 0.0020288168 -13.821424 0 206300 -13.821424 -13.821424 1.1057901e-05 -0.00030983424 0.00018085594 0.000162152 -13.821424 0 206311 -13.821424 -13.821424 4.1602104e-05 4.2536895e-05 3.9590012e-05 4.2679404e-05 -13.821424 0 Loop time of 14.9971 on 1 procs for 714 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8212423766 -13.8214238093 -13.8214238093 Force two-norm initial, final = 0.0590188 3.63422e-07 Force max component initial, final = 0.0575317 1.37886e-07 Final line search alpha, max atom move = 0.5 6.89428e-08 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.665 | 14.665 | 14.665 | 0.0 | 97.78 Neigh | 0.032184 | 0.032184 | 0.032184 | 0.0 | 0.21 Comm | 0.087562 | 0.087562 | 0.087562 | 0.0 | 0.58 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.01 Other | | 0.2115 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137678 ave 137678 max 137678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137678 Ave neighs/atom = 1186.88 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 : 206311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206311 -13.817063 -13.817063 6.5177224 -8.7049734 9.7090264 18.549114 -13.817063 0 206400 -13.817259 -13.817259 0.19444016 0.12041355 -0.040274778 0.5031817 -13.817259 0 206500 -13.817263 -13.817263 0.035363612 -0.030656007 0.038712806 0.098034037 -13.817263 0 206600 -13.817263 -13.817263 0.0069434421 0.014696615 -0.004691575 0.010825286 -13.817263 0 206700 -13.817263 -13.817263 0.0025259712 0.00076295942 0.01115514 -0.0043401864 -13.817263 0 206800 -13.817263 -13.817263 0.00019670578 -1.9643508e-05 -6.5475871e-05 0.00067523673 -13.817263 0 206900 -13.817263 -13.817263 0.00013389294 3.716359e-05 0.00024133447 0.00012318075 -13.817263 0 207000 -13.817263 -13.817263 1.5254117e-05 2.1421147e-05 2.9345016e-06 2.1406702e-05 -13.817263 0 207017 -13.817263 -13.817263 4.2779788e-09 -2.4555754e-07 1.4533889e-07 1.1305258e-07 -13.817263 0 Loop time of 14.0334 on 1 procs for 706 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8170630041 -13.8172629891 -13.8172629891 Force two-norm initial, final = 0.0743849 1.66022e-08 Force max component initial, final = 0.059942 3.72908e-09 Final line search alpha, max atom move = 0.5 1.86454e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.703 | 13.703 | 13.703 | 0.0 | 97.64 Neigh | 0.030837 | 0.030837 | 0.030837 | 0.0 | 0.22 Comm | 0.08185 | 0.08185 | 0.08185 | 0.0 | 0.58 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.01 Other | | 0.217 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137734 ave 137734 max 137734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137734 Ave neighs/atom = 1187.36 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 : 207017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207017 -13.811679 -13.811679 8.5022843 -7.7213748 9.2961311 23.932097 -13.811679 0 207100 -13.811993 -13.811993 0.067415863 0.24917232 1.0273363 -1.074261 -13.811993 0 207200 -13.811995 -13.811995 0.026021656 0.0084200221 0.063802007 0.0058429382 -13.811995 0 207300 -13.811995 -13.811995 0.016609351 -0.0066035948 0.052228554 0.0042030931 -13.811995 0 207400 -13.811995 -13.811995 0.0088074 -0.0045756599 -0.0095587329 0.040556593 -13.811995 0 207500 -13.811995 -13.811995 0.017591606 0.013584052 0.016396641 0.022794124 -13.811995 0 207600 -13.811995 -13.811995 0.012524579 0.0020185429 0.026477125 0.0090780702 -13.811995 0 207700 -13.811995 -13.811995 3.4239393e-06 0.00050839182 -0.00039231454 -0.00010580546 -13.811995 0 207800 -13.811995 -13.811995 -3.769219e-05 -6.7271234e-05 -2.0824005e-05 -2.4981332e-05 -13.811995 0 207900 -13.811995 -13.811995 -1.0825609e-05 -3.8395062e-05 1.8817835e-05 -1.2899601e-05 -13.811995 0 208000 -13.811995 -13.811995 -1.2597772e-05 -1.0919252e-05 -1.0157894e-05 -1.6716172e-05 -13.811995 0 208084 -13.811995 -13.811995 1.5356251e-08 2.7822557e-08 -4.7116528e-08 6.5362723e-08 -13.811995 0 Loop time of 24.0853 on 1 procs for 1067 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8116788917 -13.8119950064 -13.8119950064 Force two-norm initial, final = 0.0881899 1.89969e-09 Force max component initial, final = 0.0773524 3.27561e-10 Final line search alpha, max atom move = 0.5 1.6378e-10 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.528 | 23.528 | 23.528 | 0.0 | 97.69 Neigh | 0.053361 | 0.053361 | 0.053361 | 0.0 | 0.22 Comm | 0.12021 | 0.12021 | 0.12021 | 0.0 | 0.50 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.0014133 | 0.0014133 | 0.0014133 | 0.0 | 0.01 Other | | 0.3818 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137582 ave 137582 max 137582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137582 Ave neighs/atom = 1186.05 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 : 208084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208084 -13.806242 -13.806242 8.866786 -6.5123137 8.2272698 24.885402 -13.806242 0 208100 -13.806512 -13.806512 0.25680715 -3.3799806 4.5979411 -0.44753899 -13.806512 0 208200 -13.806569 -13.806569 -0.31395752 0.5010777 -0.54405237 -0.89889788 -13.806569 0 208300 -13.806574 -13.806574 0.091065128 0.1143796 -0.048900857 0.20771664 -13.806574 0 208400 -13.806575 -13.806575 0.31046406 0.26537926 0.37786775 0.28814517 -13.806575 0 208500 -13.806576 -13.806576 0.0036602419 0.0027951972 0.0027972064 0.0053883221 -13.806576 0 208600 -13.806576 -13.806576 0.00026939676 -0.00070762907 0.0020225264 -0.00050670703 -13.806576 0 208700 -13.806576 -13.806576 0.0007546641 0.00098776536 -6.9652003e-05 0.0013458789 -13.806576 0 208793 -13.806576 -13.806576 4.5148404e-08 -6.4746242e-07 -9.5811846e-07 1.7410261e-06 -13.806576 0 Loop time of 18.3989 on 1 procs for 709 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8062417546 -13.8065762964 -13.8065762964 Force two-norm initial, final = 0.0889359 2.96901e-08 Force max component initial, final = 0.0804543 5.62842e-09 Final line search alpha, max atom move = 0.5 2.81421e-09 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.977 | 17.977 | 17.977 | 0.0 | 97.71 Neigh | 0.041397 | 0.041397 | 0.041397 | 0.0 | 0.22 Comm | 0.090506 | 0.090506 | 0.090506 | 0.0 | 0.49 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.01 Other | | 0.289 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137399 ave 137399 max 137399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137399 Ave neighs/atom = 1184.47 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 : 208793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208793 -13.80136 -13.80136 8.1850521 -5.2173794 6.8759842 22.896552 -13.80136 0 208800 -13.80155 -13.80155 1.6778919 -1.0189342 3.0139071 3.0387029 -13.80155 0 208900 -13.801638 -13.801638 -0.030800708 0.1873179 0.19108114 -0.47080116 -13.801638 0 209000 -13.801639 -13.801639 -0.033563256 -0.03839954 -0.049555564 -0.012734663 -13.801639 0 209100 -13.801639 -13.801639 -0.020302773 -0.026219775 -0.016492639 -0.018195904 -13.801639 0 209200 -13.801639 -13.801639 -0.00083093434 0.001033119 -0.0001012784 -0.0034246436 -13.801639 0 209300 -13.801639 -13.801639 -7.1476204e-05 -0.00019161409 -0.0001128847 9.0070181e-05 -13.801639 0 209400 -13.801639 -13.801639 5.5420285e-05 6.9399623e-05 4.6725446e-05 5.0135785e-05 -13.801639 0 209500 -13.801639 -13.801639 -1.8035859e-05 -1.7926288e-05 -1.7938154e-05 -1.8243135e-05 -13.801639 0 209504 -13.801639 -13.801639 1.1135748e-07 1.5737787e-06 1.548771e-06 -2.7884773e-06 -13.801639 0 Loop time of 16.9776 on 1 procs for 711 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8013596523 -13.8016387359 -13.8016387359 Force two-norm initial, final = 0.0806134 1.65174e-08 Force max component initial, final = 0.0740446 9.01723e-09 Final line search alpha, max atom move = 0.5 4.50861e-09 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.614 | 16.614 | 16.614 | 0.0 | 97.86 Neigh | 0.041136 | 0.041136 | 0.041136 | 0.0 | 0.24 Comm | 0.078346 | 0.078346 | 0.078346 | 0.0 | 0.46 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.00 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.01 Other | | 0.2427 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137335 ave 137335 max 137335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137335 Ave neighs/atom = 1183.92 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 : 209504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209504 -13.797358 -13.797358 6.7333202 -4.0475187 5.3060277 18.941452 -13.797358 0 209600 -13.797549 -13.797549 0.026438407 -0.31469021 0.51864201 -0.12463657 -13.797549 0 209700 -13.79755 -13.79755 -0.11244407 -0.03496146 -0.17603217 -0.12633859 -13.79755 0 209800 -13.79755 -13.79755 -0.032326859 -0.0041752326 -0.064354012 -0.028451331 -13.79755 0 209900 -13.79755 -13.79755 -0.0067787925 -0.010734981 -0.0037760648 -0.0058253323 -13.79755 0 210000 -13.79755 -13.79755 -0.00044967152 -9.3296894e-05 6.3070483e-06 -0.0012620247 -13.79755 0 210100 -13.79755 -13.79755 0.00035599086 0.0016388548 -0.0013096951 0.00073881291 -13.79755 0 210200 -13.79755 -13.79755 -0.00010722678 0.00082063874 0.00083039242 -0.0019727115 -13.79755 0 210210 -13.79755 -13.79755 1.9374012e-06 3.2332992e-06 6.390404e-06 -3.8114996e-06 -13.79755 0 Loop time of 16.7958 on 1 procs for 706 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7973584362 -13.7975502701 -13.7975502701 Force two-norm initial, final = 0.0661868 1.08218e-06 Force max component initial, final = 0.0612701 1.96444e-07 Final line search alpha, max atom move = 0.5 9.82221e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.434 | 16.434 | 16.434 | 0.0 | 97.85 Neigh | 0.043238 | 0.043238 | 0.043238 | 0.0 | 0.26 Comm | 0.075442 | 0.075442 | 0.075442 | 0.0 | 0.45 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.01 Other | | 0.242 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137319 ave 137319 max 137319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137319 Ave neighs/atom = 1183.78 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 : 210210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210210 -13.794401 -13.794401 5.0022368 -2.8487031 3.7861772 14.069236 -13.794401 0 210300 -13.794506 -13.794506 0.62775971 -0.21327207 0.86667733 1.2298739 -13.794506 0 210400 -13.794507 -13.794507 0.031067506 0.078644561 0.048196152 -0.033638195 -13.794507 0 210500 -13.794507 -13.794507 0.012677875 0.036699562 -0.0061155859 0.0074496488 -13.794507 0 210600 -13.794507 -13.794507 -0.00082672367 0.0013205161 -0.0016330546 -0.0021676325 -13.794507 0 210700 -13.794507 -13.794507 0.0014115529 0.00120274 6.554761e-05 0.0029663711 -13.794507 0 210800 -13.794507 -13.794507 -0.0011272237 -0.0010827548 -0.0014113792 -0.00088753714 -13.794507 0 210900 -13.794507 -13.794507 1.5906982e-05 9.6402792e-06 8.1339561e-05 -4.3258896e-05 -13.794507 0 210936 -13.794507 -13.794507 -8.1966017e-06 -4.4128259e-06 -1.1686612e-05 -8.4903669e-06 -13.794507 0 Loop time of 15.0619 on 1 procs for 726 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7944009125 -13.7945074558 -13.7945074558 Force two-norm initial, final = 0.0489361 7.21362e-08 Force max component initial, final = 0.0455198 3.78165e-08 Final line search alpha, max atom move = 0.5 1.89082e-08 Iterations, force evaluations = 726 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.748 | 14.748 | 14.748 | 0.0 | 97.91 Neigh | 0.023951 | 0.023951 | 0.023951 | 0.0 | 0.16 Comm | 0.076054 | 0.076054 | 0.076054 | 0.0 | 0.50 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.01 Other | | 0.213 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137295 ave 137295 max 137295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137295 Ave neighs/atom = 1183.58 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 : 210936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210936 -13.792565 -13.792565 3.1196097 -1.7399092 2.3249745 8.7737638 -13.792565 0 211000 -13.792605 -13.792605 0.22282031 0.31869795 0.19178153 0.15798146 -13.792605 0 211100 -13.792606 -13.792606 0.092041001 0.043617316 0.043776345 0.18872934 -13.792606 0 211200 -13.792606 -13.792606 0.0079814801 0.020792677 0.0053335351 -0.002181772 -13.792606 0 211300 -13.792606 -13.792606 -0.016752704 -0.029059135 -0.00012333599 -0.021075641 -13.792606 0 211400 -13.792607 -13.792607 -4.0435441e-05 -8.5159588e-05 0.00032855314 -0.00036469987 -13.792607 0 211500 -13.792607 -13.792607 0.001093197 0.00062883366 0.00023543652 0.0024153209 -13.792607 0 211600 -13.792607 -13.792607 -4.7861007e-07 -1.4479494e-06 8.2207293e-06 -8.20861e-06 -13.792607 0 211700 -13.792607 -13.792607 -2.274688e-05 -2.8045733e-05 -1.0089059e-05 -3.0105849e-05 -13.792607 0 211800 -13.792607 -13.792607 3.5564969e-06 -1.9048535e-06 5.0201123e-06 7.554232e-06 -13.792607 0 211812 -13.792607 -13.792607 5.5785229e-07 1.2756286e-07 2.0075583e-06 -4.6156432e-07 -13.792607 0 Loop time of 24.4438 on 1 procs for 876 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7925648564 -13.7926065049 -13.7926065049 Force two-norm initial, final = 0.0304627 7.46446e-09 Force max component initial, final = 0.0283915 6.49697e-09 Final line search alpha, max atom move = 1 6.49697e-09 Iterations, force evaluations = 876 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.965 | 23.965 | 23.965 | 0.0 | 98.04 Neigh | 0.017325 | 0.017325 | 0.017325 | 0.0 | 0.07 Comm | 0.13054 | 0.13054 | 0.13054 | 0.0 | 0.53 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.0012558 | 0.0012558 | 0.0012558 | 0.0 | 0.01 Other | | 0.3293 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137223 ave 137223 max 137223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137223 Ave neighs/atom = 1182.96 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 : 211812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211812 -13.791884 -13.791884 1.1796191 -0.61188301 0.84456291 3.3061775 -13.791884 0 211900 -13.79189 -13.79189 -0.071428928 -0.15604409 -0.053812852 -0.0044298372 -13.79189 0 212000 -13.79189 -13.79189 -0.010088245 0.026834208 -0.016611691 -0.040487251 -13.79189 0 212100 -13.79189 -13.79189 -4.2499364e-05 -0.00021359578 0.0020370557 -0.0019509581 -13.79189 0 212200 -13.79189 -13.79189 0.0012682958 0.0049853038 -0.00186736 0.00068694367 -13.79189 0 212300 -13.79189 -13.79189 0.00010697122 -3.2550934e-05 0.00027359587 7.9868719e-05 -13.79189 0 212400 -13.79189 -13.79189 3.4583072e-05 3.5147262e-05 2.5271642e-05 4.3330313e-05 -13.79189 0 212500 -13.79189 -13.79189 4.5026316e-07 -2.308224e-07 7.0842805e-07 8.7318383e-07 -13.79189 0 212600 -13.79189 -13.79189 -8.3330941e-09 -1.3702878e-08 -9.7307382e-09 -1.5656657e-09 -13.79189 0 212700 -13.79189 -13.79189 5.246016e-10 6.2974957e-10 4.5048552e-10 4.9356971e-10 -13.79189 0 212750 -13.79189 -13.79189 1.9993212e-09 4.0590424e-09 2.1638798e-10 1.7225332e-09 -13.79189 0 Loop time of 21.4331 on 1 procs for 938 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7918842026 -13.7918901441 -13.7918901441 Force two-norm initial, final = 0.0114264 1.43223e-11 Force max component initial, final = 0.0106998 1.31369e-11 Final line search alpha, max atom move = 1 1.31369e-11 Iterations, force evaluations = 938 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.985 | 20.985 | 20.985 | 0.0 | 97.91 Neigh | 0.010651 | 0.010651 | 0.010651 | 0.0 | 0.05 Comm | 0.099936 | 0.099936 | 0.099936 | 0.0 | 0.47 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.00 Modify | 0.0012989 | 0.0012989 | 0.0012989 | 0.0 | 0.01 Other | | 0.3362 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137205 ave 137205 max 137205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137205 Ave neighs/atom = 1182.8 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212750 -13.792369 -13.792369 -0.78098336 0.41328799 -0.56351964 -2.1927184 -13.792369 0 212800 -13.792371 -13.792371 -0.0030946408 0.046933661 0.06088383 -0.11710141 -13.792371 0 212900 -13.792372 -13.792372 0.003763107 -0.007392345 0.017358664 0.001323002 -13.792372 0 213000 -13.792372 -13.792372 0.0057242556 0.011647527 0.01776733 -0.012242091 -13.792372 0 213100 -13.792372 -13.792372 0.016425873 0.011692486 0.033124287 0.0044608461 -13.792372 0 213200 -13.792372 -13.792372 0.013008814 0.025279322 0.014678146 -0.00093102538 -13.792372 0 213300 -13.792372 -13.792372 0.00097473748 0.001406318 -0.00010326311 0.0016211576 -13.792372 0 213400 -13.792372 -13.792372 0.00091261137 -7.8545884e-05 0.00059939452 0.0022169855 -13.792372 0 213456 -13.792372 -13.792372 -4.5109403e-07 -1.4032228e-06 -5.7668949e-07 6.2663023e-07 -13.792372 0 Loop time of 14.7484 on 1 procs for 706 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7923689801 -13.7923716004 -13.7923716004 Force two-norm initial, final = 0.00758236 6.10956e-07 Force max component initial, final = 0.00709657 1.32549e-07 Final line search alpha, max atom move = 0.5 6.62744e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.45 | 14.45 | 14.45 | 0.0 | 97.97 Neigh | 0.0037477 | 0.0037477 | 0.0037477 | 0.0 | 0.03 Comm | 0.073653 | 0.073653 | 0.073653 | 0.0 | 0.50 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.00 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.01 Other | | 0.2204 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137181 ave 137181 max 137181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137181 Ave neighs/atom = 1182.59 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213456 -13.794011 -13.794011 -2.5888205 1.5070778 -1.8965993 -7.37694 -13.794011 0 213500 -13.794041 -13.794041 0.049328795 0.14023514 -0.057446358 0.065197599 -13.794041 0 213600 -13.794042 -13.794042 0.1477641 0.051128239 0.2283152 0.16384887 -13.794042 0 213700 -13.794042 -13.794042 0.0053025664 0.069549991 -0.00097030808 -0.052671984 -13.794042 0 213800 -13.794042 -13.794042 0.0079326596 0.022150125 -0.03291212 0.034559975 -13.794042 0 213900 -13.794042 -13.794042 -0.0039192593 -0.0064108041 -0.0025728319 -0.0027741421 -13.794042 0 214000 -13.794042 -13.794042 -0.0006841116 -0.00095460367 0.00031287154 -0.0014106027 -13.794042 0 214100 -13.794042 -13.794042 -4.5403872e-07 7.0775888e-06 -1.1154838e-05 2.715133e-06 -13.794042 0 214162 -13.794042 -13.794042 -5.9842538e-09 -1.6307654e-08 1.5455169e-08 -1.7100276e-08 -13.794042 0 Loop time of 15.9578 on 1 procs for 706 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7940111198 -13.7940422434 -13.7940422434 Force two-norm initial, final = 0.0255979 4.25175e-09 Force max component initial, final = 0.0238743 6.30001e-10 Final line search alpha, max atom move = 0.5 3.15001e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.617 | 15.617 | 15.617 | 0.0 | 97.87 Neigh | 0.018608 | 0.018608 | 0.018608 | 0.0 | 0.12 Comm | 0.08519 | 0.08519 | 0.08519 | 0.0 | 0.53 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.00 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.01 Other | | 0.2354 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137205 ave 137205 max 137205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137205 Ave neighs/atom = 1182.8 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 : 214162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214162 -13.79678 -13.79678 -4.2678642 2.5853387 -3.2029055 -12.186026 -13.79678 0 214200 -13.796863 -13.796863 0.057313868 0.20530005 -0.18360199 0.15024354 -13.796863 0 214300 -13.796867 -13.796867 -0.1508492 -0.38888806 -0.043184869 -0.020474664 -13.796867 0 214400 -13.796867 -13.796867 -0.0255073 -0.13165514 -0.10452256 0.1596558 -13.796867 0 214500 -13.796867 -13.796867 0.021319361 0.015340013 -0.064993277 0.11361135 -13.796867 0 214600 -13.796867 -13.796867 0.0029823506 0.0017941652 0.0024667674 0.0046861191 -13.796867 0 214700 -13.796867 -13.796867 2.4983248e-07 3.0806316e-06 8.6373677e-07 -3.1948709e-06 -13.796867 0 214800 -13.796867 -13.796867 -1.7858766e-06 -5.9335202e-06 -1.1593352e-06 1.7352254e-06 -13.796867 0 214900 -13.796867 -13.796867 -2.4382122e-07 -2.3867471e-07 5.1085317e-08 -5.4387425e-07 -13.796867 0 215000 -13.796867 -13.796867 1.2337563e-08 2.1581715e-08 1.478756e-08 6.4341259e-10 -13.796867 0 215080 -13.796867 -13.796867 -7.4448699e-11 4.0310994e-10 -4.8433894e-11 -5.7802214e-10 -13.796867 0 Loop time of 21.5466 on 1 procs for 918 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.796779653 -13.7968672124 -13.7968672124 Force two-norm initial, final = 0.0424106 2.68748e-12 Force max component initial, final = 0.0394345 1.87054e-12 Final line search alpha, max atom move = 1 1.87054e-12 Iterations, force evaluations = 918 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.06 | 21.06 | 21.06 | 0.0 | 97.74 Neigh | 0.023044 | 0.023044 | 0.023044 | 0.0 | 0.11 Comm | 0.11371 | 0.11371 | 0.11371 | 0.0 | 0.53 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.0013051 | 0.0013051 | 0.0013051 | 0.0 | 0.01 Other | | 0.3479 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137205 ave 137205 max 137205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137205 Ave neighs/atom = 1182.8 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 : 215080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215080 -13.8006 -13.8006 -5.8986321 3.4980759 -4.5398162 -16.654156 -13.8006 0 215100 -13.800742 -13.800742 0.36686057 -0.15324457 0.47085008 0.7829762 -13.800742 0 215200 -13.800763 -13.800763 -0.040224645 0.027021313 -0.10900488 -0.038690373 -13.800763 0 215300 -13.800764 -13.800764 -0.068138 -0.078879205 -0.018181971 -0.10735282 -13.800764 0 215400 -13.800764 -13.800764 -0.049866334 -0.16331052 0.0015098114 0.012201708 -13.800764 0 215500 -13.800764 -13.800764 0.00016899961 -0.0070413747 0.01627271 -0.0087243368 -13.800764 0 215600 -13.800764 -13.800764 0.0079875364 0.0097886699 0.022696765 -0.0085228256 -13.800764 0 215700 -13.800764 -13.800764 0.0060852329 0.0079384097 0.011921462 -0.001604173 -13.800764 0 215800 -13.800764 -13.800764 0.00076529729 0.0010129621 0.0013069912 -2.4061453e-05 -13.800764 0 215900 -13.800764 -13.800764 0.0006213162 0.0002024444 0.00047858258 0.0011829216 -13.800764 0 216000 -13.800764 -13.800764 -0.00011374944 -0.00035109518 -0.00045889054 0.0004687374 -13.800764 0 216100 -13.800764 -13.800764 -0.00072210424 -0.00064382429 -0.00082955234 -0.0006929361 -13.800764 0 216183 -13.800764 -13.800764 6.9784778e-06 9.596758e-06 7.9240706e-06 3.4146049e-06 -13.800764 0 Loop time of 24.5123 on 1 procs for 1103 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8005999723 -13.800764486 -13.800764486 Force two-norm initial, final = 0.0580514 1.15497e-07 Force max component initial, final = 0.0538854 3.10425e-08 Final line search alpha, max atom move = 0.5 1.55213e-08 Iterations, force evaluations = 1103 2203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.971 | 23.971 | 23.971 | 0.0 | 97.79 Neigh | 0.041342 | 0.041342 | 0.041342 | 0.0 | 0.17 Comm | 0.1483 | 0.1483 | 0.1483 | 0.0 | 0.61 Output | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.00 Modify | 0.0014822 | 0.0014822 | 0.0014822 | 0.0 | 0.01 Other | | 0.3498 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137165 ave 137165 max 137165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137165 Ave neighs/atom = 1182.46 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216183 -13.805315 -13.805315 -7.1702921 4.4867639 -5.8353467 -20.162293 -13.805315 0 216200 -13.805519 -13.805519 -0.079512988 -0.61349196 5.0984654 -4.7235124 -13.805519 0 216300 -13.805559 -13.805559 -0.71840022 -0.78573084 -0.82004928 -0.54942053 -13.805559 0 216400 -13.805561 -13.805561 -0.079023768 -0.015137018 -0.086287777 -0.13564651 -13.805561 0 216500 -13.805561 -13.805561 -0.026604771 -0.030955184 0.011907711 -0.06076684 -13.805561 0 216600 -13.805561 -13.805561 0.0042405427 0.0071288463 0.0053615493 0.00023123243 -13.805561 0 216700 -13.805561 -13.805561 0.0099596112 0.015018001 0.010818858 0.0040419756 -13.805561 0 216800 -13.805561 -13.805561 0.00064665143 0.0014256305 0.0011171729 -0.00060284909 -13.805561 0 216900 -13.805561 -13.805561 -6.1001098e-06 -3.9084223e-06 -4.7219674e-06 -9.6699398e-06 -13.805561 0 216912 -13.805561 -13.805561 -8.9159169e-07 -7.1433647e-07 -2.1151607e-06 1.547221e-07 -13.805561 0 Loop time of 15.0592 on 1 procs for 729 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.805315359 -13.8055609324 -13.8055609324 Force two-norm initial, final = 0.0707245 3.27917e-08 Force max component initial, final = 0.0652226 9.47433e-09 Final line search alpha, max atom move = 0.5 4.73716e-09 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.727 | 14.727 | 14.727 | 0.0 | 97.80 Neigh | 0.028948 | 0.028948 | 0.028948 | 0.0 | 0.19 Comm | 0.074832 | 0.074832 | 0.074832 | 0.0 | 0.50 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.01 Other | | 0.227 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137287 ave 137287 max 137287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137287 Ave neighs/atom = 1183.51 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 : 216912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216912 -13.810626 -13.810626 -7.857051 5.6220487 -7.0202778 -22.172924 -13.810626 0 217000 -13.810924 -13.810924 -0.072054388 -0.13629296 -0.068318986 -0.011551215 -13.810924 0 217100 -13.81093 -13.81093 -0.10301616 -0.022512561 -0.062799394 -0.22373652 -13.81093 0 217200 -13.81093 -13.81093 0.0019081935 -0.0056513009 0.0020246135 0.0093512678 -13.81093 0 217300 -13.81093 -13.81093 0.01927494 0.017292221 0.005685692 0.034846906 -13.81093 0 217400 -13.81093 -13.81093 0.0011141498 0.001247956 0.0018906443 0.00020384918 -13.81093 0 217500 -13.81093 -13.81093 -0.00014966572 0.00028158304 -3.3217976e-06 -0.00072725841 -13.81093 0 217574 -13.81093 -13.81093 -0.00085828092 -0.00053333971 -0.00048752975 -0.0015539733 -13.81093 0 Loop time of 15.7277 on 1 procs for 662 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 = -13.8106263414 -13.8109303583 -13.8109303583 Force two-norm initial, final = 0.0788096 5.55717e-06 Force max component initial, final = 0.0717088 5.02592e-06 Final line search alpha, max atom move = 1 5.02592e-06 Iterations, force evaluations = 662 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.285 | 15.285 | 15.285 | 0.0 | 97.19 Neigh | 0.13494 | 0.13494 | 0.13494 | 0.0 | 0.86 Comm | 0.070524 | 0.070524 | 0.070524 | 0.0 | 0.45 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.01 Other | | 0.236 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137373 ave 137373 max 137373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137373 Ave neighs/atom = 1184.25 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217574 -13.815998 -13.815998 -7.7981783 6.6489987 -8.0638075 -21.979726 -13.815998 0 217600 -13.816268 -13.816268 -0.29238356 0.65588608 0.44747063 -1.9805074 -13.816268 0 217700 -13.8163 -13.8163 -0.22797162 0.11159651 -0.68597031 -0.10954106 -13.8163 0 217800 -13.816301 -13.816301 -0.18702986 0.12401495 -0.22754081 -0.45756371 -13.816301 0 217900 -13.816302 -13.816302 -0.013219799 0.00031040405 -0.050949295 0.010979494 -13.816302 0 218000 -13.816302 -13.816302 -0.0047306795 -0.086872308 0.087643518 -0.014963249 -13.816302 0 218100 -13.816302 -13.816302 -0.0032774131 0.00101134 -0.0077882502 -0.0030553291 -13.816302 0 218200 -13.816302 -13.816302 -0.00089085626 -0.00089046548 -0.0010677481 -0.00071435518 -13.816302 0 218300 -13.816302 -13.816302 -9.4220495e-07 -2.2252297e-06 -6.9926485e-06 6.3912633e-06 -13.816302 0 218310 -13.816302 -13.816302 -7.4676231e-07 -2.7213321e-06 -7.0513691e-06 7.5324142e-06 -13.816302 0 Loop time of 15.8442 on 1 procs for 736 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8159978643 -13.8163017326 -13.8163017326 Force two-norm initial, final = 0.0800881 1.39041e-07 Force max component initial, final = 0.0710647 2.75579e-08 Final line search alpha, max atom move = 0.5 1.3779e-08 Iterations, force evaluations = 736 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.48 | 15.48 | 15.48 | 0.0 | 97.70 Neigh | 0.065782 | 0.065782 | 0.065782 | 0.0 | 0.42 Comm | 0.075551 | 0.075551 | 0.075551 | 0.0 | 0.48 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.01 Other | | 0.2212 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137528 ave 137528 max 137528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137528 Ave neighs/atom = 1185.59 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 : 218310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218310 -13.820568 -13.820568 -6.4853777 7.6881459 -8.7614195 -18.38286 -13.820568 0 218400 -13.820781 -13.820781 -0.1880167 -0.26004912 -0.17772695 -0.12627404 -13.820781 0 218500 -13.820783 -13.820783 -0.051134222 -0.072965436 -0.080784534 0.00034730469 -13.820783 0 218600 -13.820783 -13.820783 -0.074762454 -0.084304982 -0.16403617 0.024053786 -13.820783 0 218700 -13.820784 -13.820784 0.1344961 0.07792397 0.14866299 0.17690133 -13.820784 0 218800 -13.820784 -13.820784 -0.016292906 -0.0057272035 -0.0055488339 -0.037602682 -13.820784 0 218900 -13.820784 -13.820784 -0.00072458005 -0.0040672249 0.0008639139 0.0010295709 -13.820784 0 219000 -13.820784 -13.820784 0.00021721703 0.0003912455 0.00015522042 0.00010518517 -13.820784 0 219100 -13.820784 -13.820784 0.00010183742 0.00017194012 5.1017823e-05 8.2554321e-05 -13.820784 0 219200 -13.820784 -13.820784 4.9582786e-07 -3.7976183e-06 8.3317685e-06 -3.0466667e-06 -13.820784 0 219300 -13.820784 -13.820784 -6.7821106e-07 -7.2238749e-07 -7.3609354e-07 -5.7615215e-07 -13.820784 0 219400 -13.820784 -13.820784 -1.701689e-08 3.6661627e-09 -3.6558911e-08 -1.8157922e-08 -13.820784 0 219500 -13.820784 -13.820784 -3.8558457e-09 -1.2469815e-08 -7.3118491e-09 8.2141275e-09 -13.820784 0 219511 -13.820784 -13.820784 4.3233528e-10 8.0190365e-10 5.7327434e-10 -7.8172165e-11 -13.820784 0 Loop time of 23.3288 on 1 procs for 1201 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 = -13.8205683827 -13.8207843182 -13.8207843182 Force two-norm initial, final = 0.0714694 5.24671e-12 Force max component initial, final = 0.0594197 2.59091e-12 Final line search alpha, max atom move = 1 2.59091e-12 Iterations, force evaluations = 1201 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.816 | 22.816 | 22.816 | 0.0 | 97.80 Neigh | 0.056038 | 0.056038 | 0.056038 | 0.0 | 0.24 Comm | 0.1321 | 0.1321 | 0.1321 | 0.0 | 0.57 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.0014851 | 0.0014851 | 0.0014851 | 0.0 | 0.01 Other | | 0.3231 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137529 ave 137529 max 137529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137529 Ave neighs/atom = 1185.59 Neighbor list builds = 25 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 : 219511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219511 -13.823137 -13.823137 -3.5221958 8.5819784 -8.9147362 -10.23383 -13.823137 0 219600 -13.823208 -13.823208 -0.010172662 0.089786248 -0.031910356 -0.088393878 -13.823208 0 219700 -13.823208 -13.823208 0.010293834 0.023879126 0.019130024 -0.012127646 -13.823208 0 219800 -13.823208 -13.823208 0.00031718102 0.0064631481 0.0079031845 -0.01341479 -13.823208 0 219900 -13.823208 -13.823208 0.00097036806 -0.0016224501 0.00020362667 0.0043299276 -13.823208 0 220000 -13.823208 -13.823208 -0.00075182205 -0.0033203335 0.0012240489 -0.00015918163 -13.823208 0 220100 -13.823208 -13.823208 -0.00032216191 -0.0015793373 0.00093733316 -0.00032448155 -13.823208 0 220200 -13.823208 -13.823208 0.00041281465 0.0004144876 0.0015438116 -0.00071985526 -13.823208 0 220239 -13.823208 -13.823208 0.00024562653 -0.00056635085 0.0004192266 0.00088400384 -13.823208 0 Loop time of 15.2169 on 1 procs for 728 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8231374041 -13.8232078444 -13.8232078444 Force two-norm initial, final = 0.0523646 3.69211e-06 Force max component initial, final = 0.0330722 2.85691e-06 Final line search alpha, max atom move = 1 2.85691e-06 Iterations, force evaluations = 728 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.89 | 14.89 | 14.89 | 0.0 | 97.85 Neigh | 0.027278 | 0.027278 | 0.027278 | 0.0 | 0.18 Comm | 0.072535 | 0.072535 | 0.072535 | 0.0 | 0.48 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.00 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.01 Other | | 0.2261 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137473 ave 137473 max 137473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137473 Ave neighs/atom = 1185.11 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 : 220239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220239 -13.822437 -13.822437 1.2652008 9.0789918 -8.2578335 2.9744441 -13.822437 0 220300 -13.822447 -13.822447 -0.0080525972 -0.054819418 0.025998748 0.0046628782 -13.822447 0 220400 -13.822447 -13.822447 0.0079860314 -0.0028085185 0.025074225 0.0016923877 -13.822447 0 220500 -13.822447 -13.822447 -0.0070079083 -0.0022809873 -0.0042502077 -0.01449253 -13.822447 0 220600 -13.822447 -13.822447 -6.7398685e-05 0.00053223153 -0.00053353834 -0.00020088925 -13.822447 0 220700 -13.822447 -13.822447 1.4811134e-05 0.00012353532 -7.4871928e-05 -4.2299903e-06 -13.822447 0 220800 -13.822447 -13.822447 7.8842057e-08 2.33895e-07 -2.2036557e-08 2.4667724e-08 -13.822447 0 220900 -13.822447 -13.822447 3.5551032e-10 3.3284847e-09 -8.9901702e-10 -1.3629367e-09 -13.822447 0 220953 -13.822447 -13.822447 3.0174684e-10 1.3435332e-10 4.9511112e-10 2.7577607e-10 -13.822447 0 Loop time of 18.5206 on 1 procs for 714 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 = -13.8224366237 -13.822447144 -13.822447144 Force two-norm initial, final = 0.0408564 1.94372e-12 Force max component initial, final = 0.0293369 1.60022e-12 Final line search alpha, max atom move = 1 1.60022e-12 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.086 | 18.086 | 18.086 | 0.0 | 97.65 Neigh | 0.0084441 | 0.0084441 | 0.0084441 | 0.0 | 0.05 Comm | 0.088098 | 0.088098 | 0.088098 | 0.0 | 0.48 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.01 Other | | 0.3367 | | | 1.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137430 ave 137430 max 137430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137430 Ave neighs/atom = 1184.74 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 : 220953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220953 -13.817774 -13.817774 7.1581944 8.7228388 -6.7631052 19.51485 -13.817774 0 221000 -13.817983 -13.817983 1.9765168 3.0100876 1.1247183 1.7947445 -13.817983 0 221100 -13.817992 -13.817992 0.011146298 0.0050318102 0.029426175 -0.0010190916 -13.817992 0 221200 -13.817992 -13.817992 -0.017302623 0.041616093 -0.033365347 -0.060158614 -13.817992 0 221300 -13.817992 -13.817992 -0.0018810325 -0.0030094002 -0.0013011904 -0.001332507 -13.817992 0 221400 -13.817992 -13.817992 -6.8325277e-05 -0.00045798204 -0.0002825636 0.00053556981 -13.817992 0 221500 -13.817992 -13.817992 3.2022537e-05 -4.413979e-05 1.9067784e-07 0.00014001672 -13.817992 0 221600 -13.817992 -13.817992 5.0505678e-05 1.4944747e-05 2.6017747e-05 0.00011055454 -13.817992 0 221659 -13.817992 -13.817992 -1.0018367e-07 3.0393099e-09 -1.6216837e-07 -1.4142195e-07 -13.817992 0 Loop time of 16.6755 on 1 procs for 706 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8177741385 -13.8179918873 -13.8179918873 Force two-norm initial, final = 0.0736893 3.23216e-08 Force max component initial, final = 0.0630605 8.54792e-09 Final line search alpha, max atom move = 0.5 4.27396e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.324 | 16.324 | 16.324 | 0.0 | 97.89 Neigh | 0.036505 | 0.036505 | 0.036505 | 0.0 | 0.22 Comm | 0.074209 | 0.074209 | 0.074209 | 0.0 | 0.45 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.00 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.01 Other | | 0.2394 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137310 ave 137310 max 137310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137310 Ave neighs/atom = 1183.71 Neighbor list builds = 17 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221659 -13.809627 -13.809627 12.76615 7.3550402 -4.8312508 35.774661 -13.809627 0 221700 -13.810262 -13.810262 0.91685683 1.0520893 0.47780933 1.2206718 -13.810262 0 221800 -13.810304 -13.810304 -0.057100575 -0.085774105 -0.066332371 -0.019195249 -13.810304 0 221900 -13.810306 -13.810306 0.041678449 0.020213073 0.090251259 0.014571016 -13.810306 0 222000 -13.810306 -13.810306 0.0015524108 0.0046421709 -0.00024497718 0.00026003864 -13.810306 0 222100 -13.810306 -13.810306 -0.00045195345 -0.00044747595 -0.00050170373 -0.00040668066 -13.810306 0 222200 -13.810306 -13.810306 -1.065627e-05 -1.1217932e-05 1.0051623e-05 -3.0802501e-05 -13.810306 0 222207 -13.810306 -13.810306 -0.00010633819 -0.00011226134 -9.9629418e-05 -0.00010712381 -13.810306 0 Loop time of 12.549 on 1 procs for 548 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 = -13.8096273293 -13.8103056383 -13.8103056383 Force two-norm initial, final = 0.121564 5.97852e-07 Force max component initial, final = 0.115627 3.62979e-07 Final line search alpha, max atom move = 1 3.62979e-07 Iterations, force evaluations = 548 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.238 | 12.238 | 12.238 | 0.0 | 97.52 Neigh | 0.068596 | 0.068596 | 0.068596 | 0.0 | 0.55 Comm | 0.07721 | 0.07721 | 0.07721 | 0.0 | 0.62 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.01 Other | | 0.164 | | | 1.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137270 ave 137270 max 137270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137270 Ave neighs/atom = 1183.36 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 : 222207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222207 -13.799409 -13.799409 16.630757 5.2452816 -2.9950688 47.642058 -13.799409 0 222300 -13.80054 -13.80054 -0.39578854 -0.3134759 -0.41245324 -0.46143649 -13.80054 0 222400 -13.800552 -13.800552 0.1117661 0.29526052 -0.0055795829 0.04561737 -13.800552 0 222500 -13.800552 -13.800552 0.091151088 0.14699381 0.14918402 -0.022724566 -13.800552 0 222600 -13.800552 -13.800552 -0.001487584 0.020804594 -0.0029054748 -0.022361871 -13.800552 0 222700 -13.800552 -13.800552 0.0017447993 -0.0089125925 0.0054871876 0.0086598029 -13.800552 0 222800 -13.800552 -13.800552 -0.0026165303 0.013977092 -0.0027675481 -0.019059135 -13.800552 0 222900 -13.800552 -13.800552 0.00066116551 0.00038555159 -0.00086422144 0.0024621664 -13.800552 0 223000 -13.800552 -13.800552 0.0004868027 7.0921961e-05 3.9590836e-05 0.0013498953 -13.800552 0 223100 -13.800552 -13.800552 -5.0175614e-05 -8.3994941e-05 -8.2115691e-05 1.5583789e-05 -13.800552 0 223200 -13.800552 -13.800552 -9.6305747e-07 -5.8834534e-07 -5.3016082e-07 -1.7706663e-06 -13.800552 0 223264 -13.800552 -13.800552 -1.4277169e-10 -1.0475893e-08 9.5995755e-09 4.4800203e-10 -13.800552 0 Loop time of 23.1288 on 1 procs for 1057 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.79940879 -13.800551875 -13.800551875 Force two-norm initial, final = 0.158604 5.45198e-10 Force max component initial, final = 0.154042 1.35359e-10 Final line search alpha, max atom move = 0.5 6.76795e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.575 | 22.575 | 22.575 | 0.0 | 97.61 Neigh | 0.092184 | 0.092184 | 0.092184 | 0.0 | 0.40 Comm | 0.12677 | 0.12677 | 0.12677 | 0.0 | 0.55 Output | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.00 Modify | 0.0014203 | 0.0014203 | 0.0014203 | 0.0 | 0.01 Other | | 0.3329 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137222 ave 137222 max 137222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137222 Ave neighs/atom = 1182.95 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 : 223264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223264 -13.788592 -13.788592 18.39759 2.8882493 -1.5568364 53.861356 -13.788592 0 223300 -13.789904 -13.789904 -9.999713 -11.371145 -1.5688687 -17.059125 -13.789904 0 223400 -13.789987 -13.789987 0.12953489 0.23234019 -0.021517912 0.1777824 -13.789987 0 223500 -13.78999 -13.78999 -0.0036805113 0.062663146 -0.060292042 -0.013412638 -13.78999 0 223600 -13.78999 -13.78999 0.0012619158 -0.019162522 0.031604567 -0.0086562977 -13.78999 0 223700 -13.78999 -13.78999 -0.00048571634 -0.000751862 -0.00028841695 -0.00041687008 -13.78999 0 223800 -13.78999 -13.78999 -9.9942156e-07 3.4130588e-05 -4.7244732e-05 1.0115879e-05 -13.78999 0 223900 -13.78999 -13.78999 3.1206879e-06 1.5312367e-06 3.2421345e-06 4.5886925e-06 -13.78999 0 223976 -13.78999 -13.78999 2.7182856e-10 -3.9153146e-10 7.4140709e-10 4.6561003e-10 -13.78999 0 Loop time of 15.7507 on 1 procs for 712 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7885923147 -13.7899901915 -13.7899901915 Force two-norm initial, final = 0.178231 5.35945e-11 Force max component initial, final = 0.174237 1.20338e-11 Final line search alpha, max atom move = 0.5 6.01688e-12 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.378 | 15.378 | 15.378 | 0.0 | 97.63 Neigh | 0.06199 | 0.06199 | 0.06199 | 0.0 | 0.39 Comm | 0.089954 | 0.089954 | 0.089954 | 0.0 | 0.57 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.01 Other | | 0.22 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137120 ave 137120 max 137120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137120 Ave neighs/atom = 1182.07 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 : 223976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223976 -13.77817 -13.77817 18.374824 0.87149619 -0.60587927 54.858856 -13.77817 0 224000 -13.779456 -13.779456 0.47071183 0.37252083 0.45365556 0.5859591 -13.779456 0 224100 -13.779575 -13.779575 -1.474671 1.0232705 -2.6083376 -2.8389458 -13.779575 0 224200 -13.779581 -13.779581 -0.1705249 -0.074631069 -0.20933826 -0.22760537 -13.779581 0 224300 -13.779581 -13.779581 -0.060623814 -0.04370869 -0.058841675 -0.079321075 -13.779581 0 224400 -13.779582 -13.779582 -0.11939672 -0.057860915 -0.21131043 -0.089018806 -13.779582 0 224500 -13.779582 -13.779582 -0.015737658 -0.024166791 -0.010069544 -0.012976639 -13.779582 0 224600 -13.779582 -13.779582 -0.00057151045 0.00066758989 -0.0011220804 -0.0012600408 -13.779582 0 224682 -13.779582 -13.779582 1.4164097e-07 -3.7527683e-06 -1.2050301e-06 5.3827213e-06 -13.779582 0 Loop time of 15.0336 on 1 procs for 706 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7781699378 -13.7795822682 -13.7795822682 Force two-norm initial, final = 0.181228 4.32006e-07 Force max component initial, final = 0.177565 8.94887e-08 Final line search alpha, max atom move = 0.5 4.47444e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.632 | 14.632 | 14.632 | 0.0 | 97.33 Neigh | 0.10947 | 0.10947 | 0.10947 | 0.0 | 0.73 Comm | 0.093129 | 0.093129 | 0.093129 | 0.0 | 0.62 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.01 Other | | 0.1979 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137080 ave 137080 max 137080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137080 Ave neighs/atom = 1181.72 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 : 224682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224682 -13.768649 -13.768649 17.240023 -0.63065637 0.0040486314 52.346678 -13.768649 0 224700 -13.769769 -13.769769 -1.0455308 -1.188208 -1.1932104 -0.75517409 -13.769769 0 224800 -13.769908 -13.769908 -0.024723889 0.54881536 -0.40759367 -0.21539336 -13.769908 0 224900 -13.769912 -13.769912 0.12282782 0.015804589 0.48905072 -0.13637186 -13.769912 0 225000 -13.769913 -13.769913 0.041488109 0.18610287 -0.034961277 -0.026677264 -13.769913 0 225100 -13.769914 -13.769914 0.0059414093 0.05167215 -0.05534336 0.021495438 -13.769914 0 225200 -13.769915 -13.769915 -0.011170864 -0.038072031 0.033632019 -0.02907258 -13.769915 0 225300 -13.769915 -13.769915 0.0014948567 -0.012416618 0.017813974 -0.00091278539 -13.769915 0 225400 -13.769915 -13.769915 0.011988104 0.0091391729 0.013398008 0.013427132 -13.769915 0 225500 -13.769915 -13.769915 3.3397563e-06 1.4272651e-06 1.0162727e-07 8.4903766e-06 -13.769915 0 225600 -13.769915 -13.769915 -6.3537733e-07 -5.8588832e-07 -2.4818145e-06 1.1615708e-06 -13.769915 0 225700 -13.769915 -13.769915 -3.3133838e-09 -9.5130809e-09 -4.6554345e-09 4.2283639e-09 -13.769915 0 225748 -13.769915 -13.769915 3.9311311e-11 2.0651635e-10 3.0245439e-10 -3.9103681e-10 -13.769915 0 Loop time of 24.0589 on 1 procs for 1066 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 = -13.7686485463 -13.7699146486 -13.7699146486 Force two-norm initial, final = 0.172895 3.1528e-12 Force max component initial, final = 0.169533 1.26639e-12 Final line search alpha, max atom move = 1 1.26639e-12 Iterations, force evaluations = 1066 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.553 | 23.553 | 23.553 | 0.0 | 97.90 Neigh | 0.088003 | 0.088003 | 0.088003 | 0.0 | 0.37 Comm | 0.11168 | 0.11168 | 0.11168 | 0.0 | 0.46 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.001318 | 0.001318 | 0.001318 | 0.0 | 0.01 Other | | 0.3049 | | | 1.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137032 ave 137032 max 137032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137032 Ave neighs/atom = 1181.31 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 : 225748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225748 -13.760242 -13.760242 15.432403 -1.6091002 0.28441158 47.621897 -13.760242 0 225800 -13.761238 -13.761238 0.21800231 0.27129695 0.34048044 0.042229553 -13.761238 0 225900 -13.761282 -13.761282 -0.55678014 -0.28731342 -1.1810831 -0.20194387 -13.761282 0 226000 -13.761284 -13.761284 -0.12090407 -0.25913061 0.035358318 -0.13893993 -13.761284 0 226100 -13.761286 -13.761286 -0.17052178 -0.059384506 -0.2194719 -0.23270894 -13.761286 0 226200 -13.761287 -13.761287 0.010339509 0.018292745 0.03445538 -0.021729599 -13.761287 0 226300 -13.761287 -13.761287 -0.0039219741 0.00028766113 -0.010872829 -0.0011807542 -13.761287 0 226400 -13.761287 -13.761287 -0.009403928 -0.013011212 -0.014927638 -0.00027293366 -13.761287 0 226500 -13.761287 -13.761287 -0.00079231553 -0.00071354652 -0.0004254122 -0.0012379879 -13.761287 0 226600 -13.761287 -13.761287 -0.0003121828 9.7407222e-05 -0.0003223666 -0.00071158904 -13.761287 0 226700 -13.761287 -13.761287 -0.00021293173 -0.00024951404 0.00033237527 -0.00072165643 -13.761287 0 226800 -13.761287 -13.761287 -2.2661834e-05 0.00019109433 5.7176951e-06 -0.00026479753 -13.761287 0 226805 -13.761287 -13.761287 -6.2267904e-08 3.5101647e-07 -6.9997636e-07 1.6215618e-07 -13.761287 0 Loop time of 24.421 on 1 procs for 1057 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7602421383 -13.7612868631 -13.7612868631 Force two-norm initial, final = 0.157372 2.2734e-07 Force max component initial, final = 0.15432 3.91869e-08 Final line search alpha, max atom move = 0.5 1.95935e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.884 | 23.884 | 23.884 | 0.0 | 97.80 Neigh | 0.083201 | 0.083201 | 0.083201 | 0.0 | 0.34 Comm | 0.12578 | 0.12578 | 0.12578 | 0.0 | 0.52 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.0014076 | 0.0014076 | 0.0014076 | 0.0 | 0.01 Other | | 0.326 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136943 ave 136943 max 136943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136943 Ave neighs/atom = 1180.54 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 : 226805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226805 -13.753008 -13.753008 13.3849 -2.1426981 0.41622277 41.881175 -13.753008 0 226900 -13.753812 -13.753812 0.00081401733 -0.0067175808 -0.084729794 0.093889426 -13.753812 0 227000 -13.753814 -13.753814 -0.060153497 -0.079336262 -0.0085993082 -0.09252492 -13.753814 0 227100 -13.753815 -13.753815 -0.097444525 -0.074960664 -0.20550993 -0.011862982 -13.753815 0 227200 -13.753817 -13.753817 0.095401538 0.083939385 0.15445033 0.047814901 -13.753817 0 227300 -13.753817 -13.753817 -0.0021563444 -6.5591986e-06 0.0020791165 -0.0085415905 -13.753817 0 227400 -13.753817 -13.753817 -0.005052564 -0.014164576 -0.0034492172 0.0024561008 -13.753817 0 227500 -13.753817 -13.753817 -0.00070933373 0.001341844 -0.0016845088 -0.0017853364 -13.753817 0 227600 -13.753817 -13.753817 -1.5635383e-05 -4.7446233e-06 -3.0139871e-05 -1.2021655e-05 -13.753817 0 227674 -13.753817 -13.753817 -1.8190074e-06 3.1403629e-06 -2.2409812e-06 -6.3564039e-06 -13.753817 0 Loop time of 17.7777 on 1 procs for 869 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7530076841 -13.7538171317 -13.7538171317 Force two-norm initial, final = 0.138505 5.12818e-08 Force max component initial, final = 0.135791 2.0609e-08 Final line search alpha, max atom move = 0.5 1.03045e-08 Iterations, force evaluations = 869 1737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.396 | 17.396 | 17.396 | 0.0 | 97.85 Neigh | 0.053563 | 0.053563 | 0.053563 | 0.0 | 0.30 Comm | 0.088652 | 0.088652 | 0.088652 | 0.0 | 0.50 Output | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.00 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.01 Other | | 0.2379 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136895 ave 136895 max 136895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136895 Ave neighs/atom = 1180.13 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 : 227674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227674 -13.746931 -13.746931 11.30996 -2.2250164 0.41469757 35.7402 -13.746931 0 227700 -13.747471 -13.747471 -0.015044881 -3.042352 2.5570118 0.44020557 -13.747471 0 227800 -13.747523 -13.747523 -0.031872751 -0.15319638 0.00064501996 0.056933106 -13.747523 0 227900 -13.747523 -13.747523 0.066034653 0.052678549 -0.0034203264 0.14884574 -13.747523 0 228000 -13.747523 -13.747523 0.016639871 0.028687028 0.018219049 0.0030135355 -13.747523 0 228100 -13.747523 -13.747523 -0.0025350214 -0.0034319309 -0.0020339642 -0.0021391691 -13.747523 0 228200 -13.747523 -13.747523 1.085857e-05 1.4642464e-05 1.3839358e-05 4.0938872e-06 -13.747523 0 228300 -13.747523 -13.747523 -1.3443386e-07 -1.2058389e-07 -2.1297215e-07 -6.9745536e-08 -13.747523 0 228400 -13.747523 -13.747523 3.1970675e-10 -6.5631753e-10 1.4513672e-10 1.470301e-09 -13.747523 0 228443 -13.747523 -13.747523 -1.7100917e-09 -1.4221877e-09 -8.7915595e-10 -2.8289314e-09 -13.747523 0 Loop time of 14.8434 on 1 procs for 769 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 = -13.7469311875 -13.7475233226 -13.7475233226 Force two-norm initial, final = 0.118269 1.08809e-11 Force max component initial, final = 0.115936 9.17662e-12 Final line search alpha, max atom move = 1 9.17662e-12 Iterations, force evaluations = 769 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.49 | 14.49 | 14.49 | 0.0 | 97.62 Neigh | 0.068273 | 0.068273 | 0.068273 | 0.0 | 0.46 Comm | 0.077462 | 0.077462 | 0.077462 | 0.0 | 0.52 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.01 Other | | 0.2064 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136815 ave 136815 max 136815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136815 Ave neighs/atom = 1179.44 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 : 228443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228443 -13.741967 -13.741967 9.2232559 -2.1523599 0.38209637 29.440031 -13.741967 0 228500 -13.742362 -13.742362 -0.18666329 -0.18044139 -0.11072106 -0.26882744 -13.742362 0 228600 -13.742373 -13.742373 -0.082299029 -0.080861176 -0.071817768 -0.094218143 -13.742373 0 228700 -13.742373 -13.742373 -0.02161065 -0.014264437 -0.0052874002 -0.045280112 -13.742373 0 228800 -13.742373 -13.742373 -0.010243176 0.061767358 -0.064800412 -0.027696475 -13.742373 0 228900 -13.742373 -13.742373 -3.4790465e-05 0.0047495192 -0.0081459944 0.0032921038 -13.742373 0 229000 -13.742373 -13.742373 -6.6478627e-05 0.00013337219 -0.00020634807 -0.00012646 -13.742373 0 229085 -13.742373 -13.742373 5.2808325e-08 -5.6583926e-07 6.752766e-07 4.8987632e-08 -13.742373 0 Loop time of 12.9546 on 1 procs for 642 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 = -13.7419668995 -13.7423729654 -13.7423729654 Force two-norm initial, final = 0.0974987 5.26722e-09 Force max component initial, final = 0.0955399 2.19214e-09 Final line search alpha, max atom move = 1 2.19214e-09 Iterations, force evaluations = 642 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.666 | 12.666 | 12.666 | 0.0 | 97.77 Neigh | 0.041782 | 0.041782 | 0.041782 | 0.0 | 0.32 Comm | 0.064036 | 0.064036 | 0.064036 | 0.0 | 0.49 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.00 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.01 Other | | 0.1818 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136807 ave 136807 max 136807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136807 Ave neighs/atom = 1179.37 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 : 229085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229085 -13.738059 -13.738059 7.2224979 -1.9083102 0.33877511 23.237029 -13.738059 0 229100 -13.738275 -13.738275 -3.1432832 -6.6722014 -2.474663 -0.28298522 -13.738275 0 229200 -13.738313 -13.738313 -0.069660482 0.39312093 -0.32846327 -0.2736391 -13.738313 0 229300 -13.738315 -13.738315 -0.04027811 -0.11360666 0.16657392 -0.17380159 -13.738315 0 229400 -13.738315 -13.738315 -0.055689371 -0.11632305 -0.034185468 -0.016559598 -13.738315 0 229500 -13.738315 -13.738315 0.08004377 0.092122419 0.081445109 0.066563781 -13.738315 0 229600 -13.738315 -13.738315 -0.00015522289 0.00042005253 -0.00052746991 -0.00035825128 -13.738315 0 229700 -13.738315 -13.738315 -6.4073687e-06 5.355527e-07 -1.7088095e-05 -2.6695642e-06 -13.738315 0 229800 -13.738315 -13.738315 5.6637193e-08 5.904975e-08 3.7660324e-08 7.3201506e-08 -13.738315 0 229809 -13.738315 -13.738315 -4.3180254e-10 -1.0852208e-08 -1.2354028e-08 2.1910828e-08 -13.738315 0 Loop time of 15.7567 on 1 procs for 724 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7380587933 -13.7383154491 -13.7383154491 Force two-norm initial, final = 0.0770167 1.63635e-10 Force max component initial, final = 0.0754367 7.11316e-11 Final line search alpha, max atom move = 0.5 3.55658e-11 Iterations, force evaluations = 724 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.388 | 15.388 | 15.388 | 0.0 | 97.66 Neigh | 0.075906 | 0.075906 | 0.075906 | 0.0 | 0.48 Comm | 0.086363 | 0.086363 | 0.086363 | 0.0 | 0.55 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.01 Other | | 0.2047 | | | 1.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136797 ave 136797 max 136797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136797 Ave neighs/atom = 1179.28 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 : 229809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229809 -13.735157 -13.735157 5.3461141 -1.4866784 0.26240966 17.262611 -13.735157 0 229900 -13.7353 -13.7353 0.012523101 -0.068982659 -0.022632526 0.12918449 -13.7353 0 230000 -13.7353 -13.7353 0.0029278955 0.062718291 -0.0097440457 -0.044190558 -13.7353 0 230100 -13.7353 -13.7353 -0.0095649211 -0.015134008 -0.012195478 -0.0013652775 -13.7353 0 230200 -13.7353 -13.7353 -0.00040083557 -0.0013677299 -0.0017683145 0.0019335377 -13.7353 0 230228 -13.7353 -13.7353 -0.00091177595 -0.0016070765 -0.0013466598 0.00021840851 -13.7353 0 Loop time of 9.44769 on 1 procs for 419 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7351566566 -13.7353002642 -13.7353002642 Force two-norm initial, final = 0.0572366 6.87379e-06 Force max component initial, final = 0.0560576 5.21996e-06 Final line search alpha, max atom move = 1 5.21996e-06 Iterations, force evaluations = 419 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1922 | 9.1922 | 9.1922 | 0.0 | 97.30 Neigh | 0.060623 | 0.060623 | 0.060623 | 0.0 | 0.64 Comm | 0.042777 | 0.042777 | 0.042777 | 0.0 | 0.45 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.00 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.01 Other | | 0.1515 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136725 ave 136725 max 136725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136725 Ave neighs/atom = 1178.66 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 : 230228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230228 -13.733221 -13.733221 3.5140583 -1.0668619 0.13936794 11.469669 -13.733221 0 230300 -13.733284 -13.733284 -0.001176881 -0.40700363 0.058277139 0.34519585 -13.733284 0 230400 -13.733285 -13.733285 0.018653127 0.017066536 0.0073333274 0.031559516 -13.733285 0 230500 -13.733285 -13.733285 -0.0035719379 -0.010591754 0.0087096641 -0.0088337233 -13.733285 0 230588 -13.733285 -13.733285 -4.9981297e-08 2.9087929e-06 -6.8908855e-07 -2.3696482e-06 -13.733285 0 Loop time of 7.26519 on 1 procs for 360 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7332205911 -13.7332851196 -13.7332851196 Force two-norm initial, final = 0.0380535 1.57408e-07 Force max component initial, final = 0.0372541 4.50266e-08 Final line search alpha, max atom move = 0.5 2.25133e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0907 | 7.0907 | 7.0907 | 0.0 | 97.60 Neigh | 0.019587 | 0.019587 | 0.019587 | 0.0 | 0.27 Comm | 0.056595 | 0.056595 | 0.056595 | 0.0 | 0.78 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.00 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.01 Other | | 0.0978 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136677 ave 136677 max 136677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136677 Ave neighs/atom = 1178.25 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 : 230588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230588 -13.732224 -13.732224 1.8098063 -0.53389584 0.058581436 5.9047332 -13.732224 0 230600 -13.732237 -13.732237 0.024229161 -0.044936991 0.065659767 0.051964708 -13.732237 0 230700 -13.732241 -13.732241 -0.048923647 -0.0051827242 -0.053256971 -0.088331246 -13.732241 0 230800 -13.732241 -13.732241 -0.026140583 -0.027231062 -0.07808029 0.026889603 -13.732241 0 230900 -13.732241 -13.732241 0.013064984 0.026923875 -0.0065231365 0.018794213 -13.732241 0 231000 -13.732241 -13.732241 -0.00058452699 -0.00025346294 -0.0011823218 -0.0003177962 -13.732241 0 231100 -13.732241 -13.732241 -0.00025368942 -9.1285649e-05 -0.00051226051 -0.0001575221 -13.732241 0 231200 -13.732241 -13.732241 -2.200025e-05 -1.2811877e-05 -5.7396241e-05 4.2073677e-06 -13.732241 0 231294 -13.732241 -13.732241 1.6670143e-08 -8.0012905e-07 -1.287858e-06 2.1379975e-06 -13.732241 0 Loop time of 17.3695 on 1 procs for 706 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7322237429 -13.7322411082 -13.7322411082 Force two-norm initial, final = 0.0195859 1.03552e-07 Force max component initial, final = 0.0191817 2.1459e-08 Final line search alpha, max atom move = 0.5 1.07295e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.025 | 17.025 | 17.025 | 0.0 | 98.01 Neigh | 0.030519 | 0.030519 | 0.030519 | 0.0 | 0.18 Comm | 0.091012 | 0.091012 | 0.091012 | 0.0 | 0.52 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.01 Other | | 0.2222 | | | 1.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136685 ave 136685 max 136685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136685 Ave neighs/atom = 1178.32 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231294 -13.73215 -13.73215 0.15702897 -0.044317125 0.0048854818 0.51051855 -13.73215 0 231300 -13.73215 -13.73215 0.020466217 0.024035754 0.0099749241 0.027387973 -13.73215 0 231400 -13.73215 -13.73215 -0.00016511676 0.0094343737 0.0079679069 -0.017897631 -13.73215 0 231500 -13.73215 -13.73215 0.00053851809 0.0021195349 0.00011612941 -0.00062011007 -13.73215 0 231600 -13.73215 -13.73215 0.00076880071 0.0010978435 0.0011099171 9.8641532e-05 -13.73215 0 231649 -13.73215 -13.73215 -1.0298043e-08 -4.1930439e-07 1.9703609e-07 1.9137416e-07 -13.73215 0 Loop time of 8.09696 on 1 procs for 355 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7321497346 -13.7321498666 -13.7321498666 Force two-norm initial, final = 0.00169287 1.11922e-07 Force max component initial, final = 0.00165856 2.52524e-08 Final line search alpha, max atom move = 0.5 1.26262e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9514 | 7.9514 | 7.9514 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037694 | 0.037694 | 0.037694 | 0.0 | 0.47 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.01 Other | | 0.1072 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136655 ave 136655 max 136655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136655 Ave neighs/atom = 1178.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231649 -13.732998 -13.732998 -1.4791745 0.41816789 -0.11016841 -4.7455229 -13.732998 0 231700 -13.73301 -13.73301 0.57587386 0.44416793 0.45061076 0.83284289 -13.73301 0 231800 -13.73301 -13.73301 0.00095265903 0.0026813437 0.000803937 -0.00062730358 -13.73301 0 231900 -13.73301 -13.73301 4.7496253e-05 0.00010916502 -5.4667964e-06 3.8790539e-05 -13.73301 0 231982 -13.73301 -13.73301 6.6552677e-05 -0.0001103449 7.8425864e-05 0.00023157706 -13.73301 0 Loop time of 8.35095 on 1 procs for 333 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 = -13.7329983946 -13.7330100052 -13.7330100052 Force two-norm initial, final = 0.0157406 8.90334e-07 Force max component initial, final = 0.0154173 7.52347e-07 Final line search alpha, max atom move = 1 7.52347e-07 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1889 | 8.1889 | 8.1889 | 0.0 | 98.06 Neigh | 0.0053349 | 0.0053349 | 0.0053349 | 0.0 | 0.06 Comm | 0.04852 | 0.04852 | 0.04852 | 0.0 | 0.58 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.01 Other | | 0.1077 | | | 1.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136775 ave 136775 max 136775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136775 Ave neighs/atom = 1179.09 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231982 -13.734785 -13.734785 -3.0076837 0.96543279 -0.16550071 -9.8229831 -13.734785 0 232000 -13.734828 -13.734828 0.4247691 0.48576283 -0.41993724 1.2084817 -13.734828 0 232100 -13.734836 -13.734836 -0.010802697 -0.0075298655 -0.0047861642 -0.020092061 -13.734836 0 232200 -13.734836 -13.734836 -0.0049403671 -0.0054455111 -0.0048493867 -0.0045262034 -13.734836 0 232300 -13.734836 -13.734836 -2.6516669e-05 -1.1224612e-05 -8.6316511e-05 1.7991115e-05 -13.734836 0 232337 -13.734836 -13.734836 -5.5174248e-09 -3.1053784e-08 7.1294119e-08 -5.679261e-08 -13.734836 0 Loop time of 7.99456 on 1 procs for 355 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7347850818 -13.7348362188 -13.7348362188 Force two-norm initial, final = 0.0326133 1.66527e-08 Force max component initial, final = 0.0319109 3.78298e-09 Final line search alpha, max atom move = 0.5 1.89149e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8438 | 7.8438 | 7.8438 | 0.0 | 98.11 Neigh | 0.014059 | 0.014059 | 0.014059 | 0.0 | 0.18 Comm | 0.03649 | 0.03649 | 0.03649 | 0.0 | 0.46 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.01 Other | | 0.09964 | | | 1.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136751 ave 136751 max 136751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136751 Ave neighs/atom = 1178.89 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 : 232337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232337 -13.737537 -13.737537 -4.6165506 1.3160419 -0.23964244 -14.926051 -13.737537 0 232400 -13.737655 -13.737655 -0.17695831 -1.4154451 0.40348666 0.48108353 -13.737655 0 232500 -13.737656 -13.737656 0.001923178 -0.036082355 0.028177041 0.013674847 -13.737656 0 232600 -13.737656 -13.737656 -0.00089570356 -0.0010691217 -0.00073772924 -0.00088025975 -13.737656 0 232700 -13.737656 -13.737656 -0.0027281045 -0.0021972001 -0.0045583953 -0.0014287179 -13.737656 0 232800 -13.737656 -13.737656 0.00093410349 -0.00052759416 0.0021506258 0.0011792788 -13.737656 0 232900 -13.737656 -13.737656 -0.00042246615 0.00040816115 -0.00032912307 -0.0013464365 -13.737656 0 232946 -13.737656 -13.737656 -0.00014823742 -0.00057889986 6.6271318e-05 6.791629e-05 -13.737656 0 Loop time of 12.9065 on 1 procs for 609 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 = -13.73753708 -13.7376563774 -13.7376563774 Force two-norm initial, final = 0.0494995 2.00795e-06 Force max component initial, final = 0.0484822 1.87994e-06 Final line search alpha, max atom move = 1 1.87994e-06 Iterations, force evaluations = 609 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.641 | 12.641 | 12.641 | 0.0 | 97.94 Neigh | 0.03838 | 0.03838 | 0.03838 | 0.0 | 0.30 Comm | 0.060385 | 0.060385 | 0.060385 | 0.0 | 0.47 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.01 Other | | 0.1658 | | | 1.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136735 ave 136735 max 136735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136735 Ave neighs/atom = 1178.75 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 : 232946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232946 -13.741294 -13.741294 -6.1733207 1.6302464 -0.29533648 -19.854872 -13.741294 0 233000 -13.741504 -13.741504 0.10353268 -0.095862395 -0.8347513 1.2412117 -13.741504 0 233100 -13.741509 -13.741509 -0.021295838 0.071561185 -0.015224556 -0.12022414 -13.741509 0 233200 -13.74151 -13.74151 0.0046365104 -0.013965306 -0.02028507 0.048159908 -13.74151 0 233300 -13.74151 -13.74151 -0.0027168645 -0.0033277582 -0.0031187177 -0.0017041176 -13.74151 0 233400 -13.74151 -13.74151 0.00017522288 -0.00028375038 -1.4004292e-05 0.00082342331 -13.74151 0 233500 -13.74151 -13.74151 0.00014106247 0.00014343234 0.00015834801 0.00012140705 -13.74151 0 233600 -13.74151 -13.74151 2.1759741e-07 5.1469483e-07 5.3495253e-07 -3.9685514e-07 -13.74151 0 233675 -13.74151 -13.74151 7.5256835e-08 -1.2566282e-07 -2.4625114e-07 5.9768446e-07 -13.74151 0 Loop time of 15.6528 on 1 procs for 729 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 = -13.7412935865 -13.7415096197 -13.7415096197 Force two-norm initial, final = 0.0658118 2.14242e-09 Force max component initial, final = 0.0644786 1.94097e-09 Final line search alpha, max atom move = 1 1.94097e-09 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.33 | 15.33 | 15.33 | 0.0 | 97.94 Neigh | 0.031722 | 0.031722 | 0.031722 | 0.0 | 0.20 Comm | 0.073649 | 0.073649 | 0.073649 | 0.0 | 0.47 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.01 Other | | 0.2164 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136743 ave 136743 max 136743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136743 Ave neighs/atom = 1178.82 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 : 233675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233675 -13.746103 -13.746103 -7.7770058 1.7806829 -0.37717566 -24.734525 -13.746103 0 233700 -13.746411 -13.746411 -1.8010349 -2.2916264 -1.8569791 -1.2544991 -13.746411 0 233800 -13.746445 -13.746445 0.072736533 0.094982058 0.13867979 -0.015452252 -13.746445 0 233900 -13.746445 -13.746445 0.0092329619 -0.015710289 0.013474271 0.029934904 -13.746445 0 234000 -13.746445 -13.746445 0.0089873917 0.0050262814 0.01590774 0.0060281533 -13.746445 0 234100 -13.746445 -13.746445 0.013395017 0.0044762266 0.013611972 0.022096854 -13.746445 0 234200 -13.746445 -13.746445 -0.0022139338 -0.00773378 -0.0024731318 0.0035651105 -13.746445 0 234300 -13.746445 -13.746445 -0.0032362425 -0.0029736057 -0.0010460337 -0.0056890881 -13.746445 0 234400 -13.746445 -13.746445 0.00021169592 0.00014388486 -0.00052064992 0.0010118528 -13.746445 0 234500 -13.746445 -13.746445 4.3451759e-05 4.0597141e-05 1.325592e-05 7.6502217e-05 -13.746445 0 234600 -13.746445 -13.746445 3.3101156e-07 5.2318682e-07 -1.7942551e-07 6.4927336e-07 -13.746445 0 234682 -13.746445 -13.746445 6.7820905e-09 6.3673196e-09 1.6609202e-09 1.2318032e-08 -13.746445 0 Loop time of 22.1046 on 1 procs for 1007 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 = -13.7461027877 -13.7464452206 -13.7464452206 Force two-norm initial, final = 0.0819192 6.84623e-11 Force max component initial, final = 0.0803031 3.99916e-11 Final line search alpha, max atom move = 1 3.99916e-11 Iterations, force evaluations = 1007 2011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.633 | 21.633 | 21.633 | 0.0 | 97.87 Neigh | 0.074936 | 0.074936 | 0.074936 | 0.0 | 0.34 Comm | 0.1023 | 0.1023 | 0.1023 | 0.0 | 0.46 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.0013227 | 0.0013227 | 0.0013227 | 0.0 | 0.01 Other | | 0.2928 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136785 ave 136785 max 136785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136785 Ave neighs/atom = 1179.18 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 : 234682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234682 -13.752017 -13.752017 -9.3367076 1.8348132 -0.38214155 -29.462794 -13.752017 0 234700 -13.752439 -13.752439 0.65877839 1.1323351 -1.6988321 2.5428322 -13.752439 0 234800 -13.752513 -13.752513 0.037281959 0.063107353 0.027172491 0.021566033 -13.752513 0 234900 -13.752514 -13.752514 0.0011445228 -0.037615352 0.031309399 0.0097395212 -13.752514 0 235000 -13.752514 -13.752514 0.005597739 0.0012211578 0.0088917652 0.0066802939 -13.752514 0 235100 -13.752514 -13.752514 -0.0033344789 -0.0091156394 -0.014786768 0.013898971 -13.752514 0 235200 -13.752514 -13.752514 0.016021828 0.023105995 0.016118299 0.0088411901 -13.752514 0 235300 -13.752514 -13.752514 -0.0032159292 -0.0028934287 -0.0028552599 -0.0038990991 -13.752514 0 235394 -13.752514 -13.752514 -4.2630959e-05 -4.2097754e-05 -4.5005017e-05 -4.0790107e-05 -13.752514 0 Loop time of 14.8236 on 1 procs for 712 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7520173143 -13.7525143089 -13.7525143089 Force two-norm initial, final = 0.0975095 5.69629e-07 Force max component initial, final = 0.0956209 1.46009e-07 Final line search alpha, max atom move = 0.5 7.30045e-08 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.438 | 14.438 | 14.438 | 0.0 | 97.40 Neigh | 0.091065 | 0.091065 | 0.091065 | 0.0 | 0.61 Comm | 0.076058 | 0.076058 | 0.076058 | 0.0 | 0.51 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.01 Other | | 0.2174 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136937 ave 136937 max 136937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136937 Ave neighs/atom = 1180.49 Neighbor list builds = 42 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235394 -13.759079 -13.759079 -10.885392 1.6690215 -0.36435726 -33.960841 -13.759079 0 235400 -13.759525 -13.759525 2.0321492 4.0816108 3.98211 -1.9672731 -13.759525 0 235500 -13.759752 -13.759752 0.64669534 0.38205447 0.91511432 0.64291721 -13.759752 0 235600 -13.759755 -13.759755 0.06710443 -0.020180753 0.064980438 0.1565136 -13.759755 0 235700 -13.759755 -13.759755 -0.077048209 -0.1516632 0.040926939 -0.12040837 -13.759755 0 235800 -13.759755 -13.759755 0.031795441 0.036454882 0.037171757 0.021759684 -13.759755 0 235900 -13.759755 -13.759755 0.014253042 0.02495872 0.026085735 -0.008285329 -13.759755 0 236000 -13.759755 -13.759755 0.00090054761 0.0066742368 0.0065950952 -0.010567689 -13.759755 0 236100 -13.759755 -13.759755 0.0008277508 -0.00096609058 0.0028133566 0.00063598638 -13.759755 0 236200 -13.759755 -13.759755 8.4312044e-05 0.00017731195 -4.8361877e-05 0.00012398606 -13.759755 0 236300 -13.759755 -13.759755 1.4289903e-05 2.2194405e-05 8.5383049e-06 1.2136999e-05 -13.759755 0 236376 -13.759755 -13.759755 5.1328807e-07 8.3757328e-07 -4.0899004e-07 1.111281e-06 -13.759755 0 Loop time of 24.8263 on 1 procs for 982 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7590791888 -13.7597553209 -13.7597553209 Force two-norm initial, final = 0.112309 5.93724e-09 Force max component initial, final = 0.110174 3.60518e-09 Final line search alpha, max atom move = 1 3.60518e-09 Iterations, force evaluations = 982 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.28 | 24.28 | 24.28 | 0.0 | 97.80 Neigh | 0.081698 | 0.081698 | 0.081698 | 0.0 | 0.33 Comm | 0.13524 | 0.13524 | 0.13524 | 0.0 | 0.54 Output | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.00 Modify | 0.0013461 | 0.0013461 | 0.0013461 | 0.0 | 0.01 Other | | 0.3275 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136945 ave 136945 max 136945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136945 Ave neighs/atom = 1180.56 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 : 236376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236376 -13.767292 -13.767292 -12.330648 1.3460572 -0.298256 -38.039744 -13.767292 0 236400 -13.768052 -13.768052 -1.198115 -0.72920656 -1.6802205 -1.184918 -13.768052 0 236500 -13.768161 -13.768161 0.24383544 0.12714427 0.43460846 0.16975361 -13.768161 0 236600 -13.768161 -13.768161 0.056937759 0.13126525 0.062250639 -0.022702613 -13.768161 0 236700 -13.768161 -13.768161 0.062811331 0.10977616 0.085866042 -0.0072082103 -13.768161 0 236800 -13.768161 -13.768161 0.0030906541 -0.0071274916 -0.013630372 0.030029826 -13.768161 0 236900 -13.768161 -13.768161 0.00034325638 0.00074212419 0.00067927837 -0.00039163343 -13.768161 0 237000 -13.768161 -13.768161 0.00013912305 0.00012632203 -0.00017111019 0.0004621573 -13.768161 0 237082 -13.768161 -13.768161 -2.572072e-06 2.2390621e-06 -1.9161664e-06 -8.0391119e-06 -13.768161 0 Loop time of 15.1251 on 1 procs for 706 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.767291786 -13.7681612244 -13.7681612244 Force two-norm initial, final = 0.125719 3.663e-07 Force max component initial, final = 0.123348 8.49756e-08 Final line search alpha, max atom move = 0.5 4.24878e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.691 | 14.691 | 14.691 | 0.0 | 97.13 Neigh | 0.14808 | 0.14808 | 0.14808 | 0.0 | 0.98 Comm | 0.078346 | 0.078346 | 0.078346 | 0.0 | 0.52 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.00 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.01 Other | | 0.206 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136983 ave 136983 max 136983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136983 Ave neighs/atom = 1180.89 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 : 237082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237082 -13.776586 -13.776586 -13.609501 0.64898831 -0.077623092 -41.399867 -13.776586 0 237100 -13.777481 -13.777481 0.44014366 0.94647539 -0.13604199 0.50999759 -13.777481 0 237200 -13.777636 -13.777636 -0.10002101 -0.13059335 -0.089699758 -0.079769929 -13.777636 0 237300 -13.77764 -13.77764 0.25580267 0.21584377 0.22801306 0.32355118 -13.77764 0 237400 -13.77764 -13.77764 0.041484186 0.028466548 0.01012242 0.085863589 -13.77764 0 237500 -13.77764 -13.77764 0.0095851954 0.012604009 0.014500956 0.0016506218 -13.77764 0 237600 -13.77764 -13.77764 0.00194865 0.011208478 0.0098174355 -0.015179964 -13.77764 0 237700 -13.77764 -13.77764 -0.0159991 -0.0031158022 -0.0076069643 -0.037274535 -13.77764 0 237800 -13.77764 -13.77764 0.0031466917 -0.00178253 0.001134843 0.010087762 -13.77764 0 237900 -13.77764 -13.77764 0.00042400137 -0.00015638879 0.00081898161 0.00060941129 -13.77764 0 238000 -13.77764 -13.77764 -0.00012927454 -0.00041559753 -5.3493852e-05 8.1267747e-05 -13.77764 0 238071 -13.77764 -13.77764 2.9364783e-05 9.0086581e-05 1.2335692e-05 -1.4327922e-05 -13.77764 0 Loop time of 21.9919 on 1 procs for 989 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7765862234 -13.7776403761 -13.7776403761 Force two-norm initial, final = 0.136749 2.98917e-07 Force max component initial, final = 0.134172 2.91764e-07 Final line search alpha, max atom move = 1 2.91764e-07 Iterations, force evaluations = 989 1973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.411 | 21.411 | 21.411 | 0.0 | 97.36 Neigh | 0.15003 | 0.15003 | 0.15003 | 0.0 | 0.68 Comm | 0.14075 | 0.14075 | 0.14075 | 0.0 | 0.64 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.0013471 | 0.0013471 | 0.0013471 | 0.0 | 0.01 Other | | 0.2882 | | | 1.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137108 ave 137108 max 137108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137108 Ave neighs/atom = 1181.97 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238071 -13.786746 -13.786746 -14.552367 -0.44123813 0.31147458 -43.527338 -13.786746 0 238100 -13.787807 -13.787807 -1.1178054 1.431663 -2.2338503 -2.5512288 -13.787807 0 238200 -13.787935 -13.787935 0.036653273 0.01446391 0.052224702 0.043271208 -13.787935 0 238300 -13.787936 -13.787936 0.051101465 -0.0043973942 0.0057155023 0.15198629 -13.787936 0 238400 -13.787936 -13.787936 0.00043278738 -0.0042832991 -0.0029590655 0.0085407267 -13.787936 0 238500 -13.787936 -13.787936 -0.00085818173 -0.00085388794 0.0015041157 -0.0032247729 -13.787936 0 238600 -13.787936 -13.787936 0.00029280164 6.4105503e-05 0.00020847015 0.00060582926 -13.787936 0 238700 -13.787936 -13.787936 -0.00028927307 -0.00027004515 -0.00035072371 -0.00024705035 -13.787936 0 238777 -13.787936 -13.787936 -8.9088828e-09 1.4764675e-07 -3.2806392e-07 1.5369053e-07 -13.787936 0 Loop time of 15.3337 on 1 procs for 706 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.786746413 -13.7879357237 -13.7879357237 Force two-norm initial, final = 0.143762 5.00353e-08 Force max component initial, final = 0.140986 1.27548e-08 Final line search alpha, max atom move = 0.5 6.37742e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.877 | 14.877 | 14.877 | 0.0 | 97.02 Neigh | 0.1518 | 0.1518 | 0.1518 | 0.0 | 0.99 Comm | 0.078536 | 0.078536 | 0.078536 | 0.0 | 0.51 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.01 Other | | 0.2249 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137124 ave 137124 max 137124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137124 Ave neighs/atom = 1182.1 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238777 -13.797313 -13.797313 -14.800355 -1.9477815 1.0153523 -43.468636 -13.797313 0 238800 -13.798388 -13.798388 -6.2232051 -3.1886986 -3.328191 -12.152726 -13.798388 0 238900 -13.798521 -13.798521 0.00049869698 0.13186941 -0.27521943 0.14484611 -13.798521 0 239000 -13.798523 -13.798523 -0.018618029 -0.19586286 0.11250846 0.027500314 -13.798523 0 239100 -13.798523 -13.798523 0.0015468857 0.019154939 -0.017746279 0.0032319963 -13.798523 0 239200 -13.798523 -13.798523 0.015984404 0.016465688 0.013792812 0.017694713 -13.798523 0 239300 -13.798523 -13.798523 0.002837373 0.0032382549 0.0035301004 0.0017437636 -13.798523 0 239333 -13.798523 -13.798523 7.7522092e-05 -1.5376268e-05 5.5475741e-05 0.0001924668 -13.798523 0 Loop time of 12.0377 on 1 procs for 556 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.797313093 -13.798522926 -13.798522926 Force two-norm initial, final = 0.14374 7.0391e-07 Force max component initial, final = 0.140713 6.23089e-07 Final line search alpha, max atom move = 1 6.23089e-07 Iterations, force evaluations = 556 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.672 | 11.672 | 11.672 | 0.0 | 96.96 Neigh | 0.11168 | 0.11168 | 0.11168 | 0.0 | 0.93 Comm | 0.063323 | 0.063323 | 0.063323 | 0.0 | 0.53 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.01 Other | | 0.1895 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137310 ave 137310 max 137310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137310 Ave neighs/atom = 1183.71 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 : 239333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239333 -13.807468 -13.807468 -13.970587 -3.8003899 2.1027301 -40.214102 -13.807468 0 239400 -13.808497 -13.808497 2.61247 3.9052586 1.2857577 2.6463938 -13.808497 0 239500 -13.808514 -13.808514 0.17554339 0.3017249 0.16231615 0.06258911 -13.808514 0 239600 -13.808515 -13.808515 0.065669177 -0.028469651 0.065007378 0.1604698 -13.808515 0 239700 -13.808515 -13.808515 0.027400345 0.02116252 0.020531584 0.04050693 -13.808515 0 239800 -13.808515 -13.808515 -0.0005819593 -0.00084573815 -0.0010303873 0.00013024755 -13.808515 0 239861 -13.808515 -13.808515 0.00084394314 0.00014134027 -0.0002292886 0.0026197777 -13.808515 0 Loop time of 11.1307 on 1 procs for 528 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 = -13.8074681342 -13.8085150351 -13.8085150351 Force two-norm initial, final = 0.133566 9.48856e-06 Force max component initial, final = 0.130103 8.47648e-06 Final line search alpha, max atom move = 1 8.47648e-06 Iterations, force evaluations = 528 1055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.806 | 10.806 | 10.806 | 0.0 | 97.08 Neigh | 0.086818 | 0.086818 | 0.086818 | 0.0 | 0.78 Comm | 0.056441 | 0.056441 | 0.056441 | 0.0 | 0.51 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.00 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.01 Other | | 0.1808 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137310 ave 137310 max 137310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137310 Ave neighs/atom = 1183.71 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239861 -13.816001 -13.816001 -11.604141 -5.8484727 3.7151854 -32.679137 -13.816001 0 239900 -13.816636 -13.816636 2.5526155 0.23661578 -2.1019144 9.5231451 -13.816636 0 240000 -13.81669 -13.81669 0.43709009 0.36559329 0.23788208 0.70779489 -13.81669 0 240100 -13.816691 -13.816691 0.029203471 -0.075741948 0.0014015834 0.16195078 -13.816691 0 240200 -13.816691 -13.816691 -0.034211134 -0.11471248 0.052044735 -0.039965654 -13.816691 0 240300 -13.816691 -13.816691 0.047239089 0.074391363 0.11192938 -0.044603481 -13.816691 0 240400 -13.816691 -13.816691 0.026943528 0.033578988 0.026346575 0.02090502 -13.816691 0 240500 -13.816691 -13.816691 0.011128601 0.0033449085 0.00785309 0.022187806 -13.816691 0 240570 -13.816691 -13.816691 5.8390088e-06 0.00014643895 0.00017773209 -0.00030665401 -13.816691 0 Loop time of 14.7508 on 1 procs for 709 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8160014757 -13.8166911616 -13.8166911616 Force two-norm initial, final = 0.11025 1.47391e-06 Force max component initial, final = 0.105671 9.91686e-07 Final line search alpha, max atom move = 0.5 4.95843e-07 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.384 | 14.384 | 14.384 | 0.0 | 97.52 Neigh | 0.10036 | 0.10036 | 0.10036 | 0.0 | 0.68 Comm | 0.073815 | 0.073815 | 0.073815 | 0.0 | 0.50 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.01 Other | | 0.1911 | | | 1.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137494 ave 137494 max 137494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137494 Ave neighs/atom = 1185.29 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 : 240570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240570 -13.821552 -13.821552 -7.4833046 -7.6259048 5.7644492 -20.588458 -13.821552 0 240600 -13.8218 -13.8218 -1.8702621 -3.6306828 -0.69509953 -1.2850039 -13.8218 0 240700 -13.821821 -13.821821 -0.1723056 -0.49176022 0.59709346 -0.62225005 -13.821821 0 240800 -13.821822 -13.821822 -0.042434055 -0.12295882 -0.0096861301 0.0053427885 -13.821822 0 240900 -13.821823 -13.821823 -0.099860888 -0.0010499878 -0.15903056 -0.13950212 -13.821823 0 241000 -13.821823 -13.821823 0.018926299 0.033247305 0.0091945901 0.014337001 -13.821823 0 241100 -13.821823 -13.821823 -2.4290645e-06 -1.5526611e-05 -9.5470678e-05 0.0001037101 -13.821823 0 241200 -13.821823 -13.821823 -0.00014105347 -0.00028236066 -0.00015148207 1.0682332e-05 -13.821823 0 241276 -13.821823 -13.821823 -1.8584805e-09 8.8721591e-08 -7.7888543e-08 -1.640849e-08 -13.821823 0 Loop time of 16.0735 on 1 procs for 706 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8215517765 -13.8218230496 -13.8218230496 Force two-norm initial, final = 0.0747142 9.09178e-09 Force max component initial, final = 0.0665476 1.59973e-09 Final line search alpha, max atom move = 0.5 7.99863e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.696 | 15.696 | 15.696 | 0.0 | 97.65 Neigh | 0.042808 | 0.042808 | 0.042808 | 0.0 | 0.27 Comm | 0.095466 | 0.095466 | 0.095466 | 0.0 | 0.59 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.01 Other | | 0.2377 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137494 ave 137494 max 137494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137494 Ave neighs/atom = 1185.29 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 : 241276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241276 -13.823252 -13.823252 -2.2631976 -8.8194993 7.7953643 -5.7654579 -13.823252 0 241300 -13.823275 -13.823275 0.014624977 0.038715488 0.039779477 -0.034620036 -13.823275 0 241400 -13.823277 -13.823277 0.016586808 -0.0017174095 0.0086053382 0.042872496 -13.823277 0 241500 -13.823277 -13.823277 -0.0057228527 0.0045149743 -0.021186959 -0.00049657346 -13.823277 0 241600 -13.823277 -13.823277 -0.004877603 0.0061424265 -0.016561377 -0.0042138584 -13.823277 0 241700 -13.823277 -13.823277 0.0043019175 0.0051324616 0.0030806398 0.0046926512 -13.823277 0 241800 -13.823277 -13.823277 -0.00015168643 -0.00055249204 4.1371139e-05 5.606162e-05 -13.823277 0 241900 -13.823277 -13.823277 2.4430702e-05 0.00016457377 -4.661694e-05 -4.466472e-05 -13.823277 0 241982 -13.823277 -13.823277 -2.1864312e-09 -3.0282753e-08 -3.1481097e-09 2.687157e-08 -13.823277 0 Loop time of 17.7465 on 1 procs for 706 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8232517252 -13.8232768596 -13.8232768596 Force two-norm initial, final = 0.0425417 6.76055e-09 Force max component initial, final = 0.0285001 1.66518e-09 Final line search alpha, max atom move = 0.5 8.32589e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.422 | 17.422 | 17.422 | 0.0 | 98.17 Neigh | 0.015868 | 0.015868 | 0.015868 | 0.0 | 0.09 Comm | 0.082036 | 0.082036 | 0.082036 | 0.0 | 0.46 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.01 Other | | 0.2256 | | | 1.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137590 ave 137590 max 137590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137590 Ave neighs/atom = 1186.12 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241982 -13.82134 -13.82134 2.8579695 -9.1093271 9.2533941 8.4298416 -13.82134 0 242000 -13.821379 -13.821379 -0.97393153 -0.61614428 -1.1213307 -1.1843196 -13.821379 0 242100 -13.821387 -13.821387 -0.011383917 -0.0074346906 -0.023830917 -0.0028861417 -13.821387 0 242200 -13.821387 -13.821387 -0.020127089 -0.017041408 0.014748752 -0.058088612 -13.821387 0 242300 -13.821387 -13.821387 -0.0072556157 -0.02254146 -0.012522824 0.013297437 -13.821387 0 242400 -13.821387 -13.821387 0.0052981885 0.0056691134 0.010988821 -0.00076336847 -13.821387 0 242500 -13.821387 -13.821387 0.00011757584 -0.0006702424 -0.0011470579 0.0021700278 -13.821387 0 242600 -13.821387 -13.821387 1.409032e-05 3.7111781e-05 -3.1257955e-05 3.6417136e-05 -13.821387 0 242700 -13.821387 -13.821387 8.5841947e-07 1.4120566e-06 1.5019981e-06 -3.3879633e-07 -13.821387 0 242800 -13.821387 -13.821387 2.9163188e-07 4.2031557e-07 1.198465e-06 -7.4388498e-07 -13.821387 0 242861 -13.821387 -13.821387 -1.5253667e-07 -2.9312578e-07 -1.9078044e-07 2.6296198e-08 -13.821387 0 Loop time of 21.6398 on 1 procs for 879 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 = -13.8213396582 -13.8213872872 -13.8213872872 Force two-norm initial, final = 0.0503595 1.17345e-09 Force max component initial, final = 0.0299001 9.47462e-10 Final line search alpha, max atom move = 1 9.47462e-10 Iterations, force evaluations = 879 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.208 | 21.208 | 21.208 | 0.0 | 98.01 Neigh | 0.0098329 | 0.0098329 | 0.0098329 | 0.0 | 0.05 Comm | 0.10188 | 0.10188 | 0.10188 | 0.0 | 0.47 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.00 Modify | 0.0012546 | 0.0012546 | 0.0012546 | 0.0 | 0.01 Other | | 0.3181 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137702 ave 137702 max 137702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137702 Ave neighs/atom = 1187.09 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242861 -13.816593 -13.816593 7.3450252 1.4664899 0.36638985 20.202196 -13.816593 0 242900 -13.816804 -13.816804 -0.27819356 -0.40792956 -0.17602937 -0.25062175 -13.816804 0 243000 -13.81682 -13.81682 -0.038213361 -0.088014422 -0.098964399 0.07233874 -13.81682 0 243100 -13.81682 -13.81682 -0.22665675 -0.12482991 -0.1968765 -0.35826385 -13.81682 0 243200 -13.816821 -13.816821 0.033264049 0.0046652841 0.076744331 0.018382531 -13.816821 0 243300 -13.816821 -13.816821 0.0012525687 0.00095007782 0.0065812842 -0.0037736559 -13.816821 0 243400 -13.816821 -13.816821 0.0044648761 0.0054652025 0.0015994817 0.0063299441 -13.816821 0 243500 -13.816821 -13.816821 4.5620489e-05 2.0082806e-05 0.00018343897 -6.6660305e-05 -13.816821 0 243590 -13.816821 -13.816821 -4.2474365e-07 -3.1117232e-07 -3.3168449e-07 -6.3137414e-07 -13.816821 0 Loop time of 16.4965 on 1 procs for 729 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8165931663 -13.8168213691 -13.8168213691 Force two-norm initial, final = 0.0669252 3.53692e-09 Force max component initial, final = 0.0652841 2.04019e-09 Final line search alpha, max atom move = 0.5 1.02009e-09 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.131 | 16.131 | 16.131 | 0.0 | 97.79 Neigh | 0.034395 | 0.034395 | 0.034395 | 0.0 | 0.21 Comm | 0.076655 | 0.076655 | 0.076655 | 0.0 | 0.46 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.01 Other | | 0.2529 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137670 ave 137670 max 137670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137670 Ave neighs/atom = 1186.81 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 : 243590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243590 -13.811656 -13.811656 7.7757967 -7.7422879 8.7547934 22.314885 -13.811656 0 243600 -13.811861 -13.811861 2.2449253 -7.327095 8.5204655 5.5414055 -13.811861 0 243700 -13.811934 -13.811934 0.10237063 0.1536832 0.05072527 0.10270341 -13.811934 0 243800 -13.811934 -13.811934 0.0070153363 -0.00965966 0.019863248 0.010842421 -13.811934 0 243900 -13.811934 -13.811934 0.0045003174 0.00316234 0.003297326 0.0070412861 -13.811934 0 244000 -13.811934 -13.811934 -1.0131972e-05 -0.00061498612 -0.00010200926 0.00068659946 -13.811934 0 244100 -13.811934 -13.811934 -6.5483073e-05 -5.6092981e-05 -9.4340808e-05 -4.6015432e-05 -13.811934 0 244200 -13.811934 -13.811934 -6.3661841e-06 3.9572055e-06 -2.2594302e-05 -4.6145546e-07 -13.811934 0 244296 -13.811934 -13.811934 -2.5624522e-08 -7.7415922e-08 6.8411681e-08 -6.7869325e-08 -13.811934 0 Loop time of 15.4969 on 1 procs for 706 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8116561848 -13.8119343337 -13.8119343337 Force two-norm initial, final = 0.0828438 3.14938e-08 Force max component initial, final = 0.0721271 6.45823e-09 Final line search alpha, max atom move = 0.5 3.22911e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.17 | 15.17 | 15.17 | 0.0 | 97.89 Neigh | 0.041977 | 0.041977 | 0.041977 | 0.0 | 0.27 Comm | 0.072901 | 0.072901 | 0.072901 | 0.0 | 0.47 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.01 Other | | 0.2109 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137622 ave 137622 max 137622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137622 Ave neighs/atom = 1186.4 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 : 244296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244296 -13.80589 -13.80589 9.1961823 -6.9343669 8.2431977 26.279716 -13.80589 0 244300 -13.805936 -13.805936 -12.641186 -20.708318 -20.341647 3.1264081 -13.805936 0 244400 -13.806262 -13.806262 -0.066836206 -0.073907184 -0.061036501 -0.065564934 -13.806262 0 244500 -13.806263 -13.806263 0.0028608772 0.060342414 0.054682399 -0.10644218 -13.806263 0 244600 -13.806263 -13.806263 -0.013581076 -0.013168047 -0.012243525 -0.015331655 -13.806263 0 244700 -13.806263 -13.806263 0.00068680649 0.00027134541 0.00023120593 0.0015578681 -13.806263 0 244800 -13.806263 -13.806263 -0.00024615337 -3.5722946e-05 0.0012057818 -0.001908519 -13.806263 0 244900 -13.806263 -13.806263 -0.0001281272 -0.00026164775 -0.0002261474 0.00010341354 -13.806263 0 244952 -13.806263 -13.806263 2.9295205e-06 -2.123112e-06 2.3784706e-06 8.5332029e-06 -13.806263 0 Loop time of 14.6353 on 1 procs for 656 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 = -13.8058902282 -13.8062630997 -13.8062630997 Force two-norm initial, final = 0.09355 3.27224e-08 Force max component initial, final = 0.0849625 2.75862e-08 Final line search alpha, max atom move = 1 2.75862e-08 Iterations, force evaluations = 656 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.266 | 14.266 | 14.266 | 0.0 | 97.48 Neigh | 0.093862 | 0.093862 | 0.093862 | 0.0 | 0.64 Comm | 0.071132 | 0.071132 | 0.071132 | 0.0 | 0.49 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.01 Other | | 0.2032 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137468 ave 137468 max 137468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137468 Ave neighs/atom = 1185.07 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 : 244952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244952 -13.800297 -13.800297 9.2433836 -5.8544398 7.2730023 26.311588 -13.800297 0 245000 -13.800651 -13.800651 0.088616431 0.1492621 0.1066945 0.0098926873 -13.800651 0 245100 -13.800661 -13.800661 0.11602424 0.19175691 0.021808198 0.13450761 -13.800661 0 245200 -13.800661 -13.800661 0.059675592 -0.032892402 0.16850289 0.043416285 -13.800661 0 245300 -13.800662 -13.800662 0.040701566 0.045253369 0.094756385 -0.017905056 -13.800662 0 245400 -13.800662 -13.800662 -0.0050936517 -0.0095067873 0.0055237154 -0.011297883 -13.800662 0 245500 -13.800662 -13.800662 0.0017296103 0.0010996843 0.0024969599 0.0015921867 -13.800662 0 245600 -13.800662 -13.800662 -0.00060955533 -0.0006629953 -0.00050506454 -0.00066060616 -13.800662 0 245658 -13.800662 -13.800662 -1.2482599e-07 -1.3316875e-07 -2.3356629e-07 -7.7429303e-09 -13.800662 0 Loop time of 15.3638 on 1 procs for 706 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8002966037 -13.8006622677 -13.8006622677 Force two-norm initial, final = 0.0920099 4.75722e-08 Force max component initial, final = 0.0850896 9.03732e-09 Final line search alpha, max atom move = 0.5 4.51866e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.972 | 14.972 | 14.972 | 0.0 | 97.45 Neigh | 0.07569 | 0.07569 | 0.07569 | 0.0 | 0.49 Comm | 0.076556 | 0.076556 | 0.076556 | 0.0 | 0.50 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.01 Other | | 0.2384 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137300 ave 137300 max 137300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137300 Ave neighs/atom = 1183.62 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 : 245658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245658 -13.795379 -13.795379 8.3047684 -4.7615612 5.9984237 23.677443 -13.795379 0 245700 -13.79566 -13.79566 0.13121434 -0.1800762 -0.039891309 0.61361052 -13.79566 0 245800 -13.795672 -13.795672 0.0095773487 0.0072553013 0.013036087 0.0084406583 -13.795672 0 245900 -13.795672 -13.795672 0.014735218 -0.0098527499 0.018913843 0.035144562 -13.795672 0 246000 -13.795672 -13.795672 -0.0012255651 -0.00087866952 -0.00026226112 -0.0025357648 -13.795672 0 246014 -13.795672 -13.795672 7.7998714e-05 6.9509743e-05 7.1058924e-05 9.3427475e-05 -13.795672 0 Loop time of 7.89058 on 1 procs for 356 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.795379236 -13.7956719052 -13.7956719052 Force two-norm initial, final = 0.0820282 1.59045e-06 Force max component initial, final = 0.0765933 3.02214e-07 Final line search alpha, max atom move = 0.5 1.51107e-07 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.65 | 7.65 | 7.65 | 0.0 | 96.95 Neigh | 0.056666 | 0.056666 | 0.056666 | 0.0 | 0.72 Comm | 0.039809 | 0.039809 | 0.039809 | 0.0 | 0.50 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.01 Other | | 0.1435 | | | 1.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137172 ave 137172 max 137172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137172 Ave neighs/atom = 1182.52 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 : 246014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246014 -13.791397 -13.791397 6.7541431 -3.6897105 4.6226861 19.329454 -13.791397 0 246100 -13.791586 -13.791586 -0.24727189 -1.059511 0.27143029 0.046265035 -13.791586 0 246200 -13.79159 -13.79159 -0.10491736 0.063725395 0.08525942 -0.46373691 -13.79159 0 246300 -13.791591 -13.791591 0.05975951 -0.080277371 0.14463922 0.11491669 -13.791591 0 246400 -13.791594 -13.791594 0.032959921 0.02437597 0.03493513 0.039568663 -13.791594 0 246500 -13.791594 -13.791594 0.0097271783 0.01163741 0.0062940021 0.011250123 -13.791594 0 246600 -13.791594 -13.791594 0.00042367916 -0.0002870693 -0.00011034273 0.0016684495 -13.791594 0 246700 -13.791594 -13.791594 -0.00083472668 -0.00060019324 -0.0032832013 0.0013792145 -13.791594 0 246773 -13.791594 -13.791594 -2.1734052e-05 -7.3555362e-05 1.6272113e-05 -7.9189051e-06 -13.791594 0 Loop time of 17.6642 on 1 procs for 759 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 = -13.7913974507 -13.7915937111 -13.7915937111 Force two-norm initial, final = 0.0666491 2.52769e-07 Force max component initial, final = 0.0625449 2.38072e-07 Final line search alpha, max atom move = 1 2.38072e-07 Iterations, force evaluations = 759 1515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.309 | 17.309 | 17.309 | 0.0 | 97.99 Neigh | 0.042286 | 0.042286 | 0.042286 | 0.0 | 0.24 Comm | 0.078125 | 0.078125 | 0.078125 | 0.0 | 0.44 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.01 Other | | 0.2332 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137204 ave 137204 max 137204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137204 Ave neighs/atom = 1182.79 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 : 246773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246773 -13.788477 -13.788477 4.9544643 -2.6286675 3.2901547 14.201906 -13.788477 0 246800 -13.788573 -13.788573 -0.29646541 -0.21714542 -0.38510256 -0.28714826 -13.788573 0 246900 -13.788584 -13.788584 -0.079612077 -0.11060556 -0.064786372 -0.063444305 -13.788584 0 247000 -13.788584 -13.788584 -0.00052368661 -0.017170618 -0.0025749523 0.01817451 -13.788584 0 247100 -13.788584 -13.788584 0.043918207 0.043217318 0.041770577 0.046766724 -13.788584 0 247200 -13.788584 -13.788584 0.0012298441 -0.0088605 0.0053868798 0.0071631524 -13.788584 0 247300 -13.788584 -13.788584 -8.3796598e-05 -0.00079218793 -0.0008336674 0.0013744655 -13.788584 0 247400 -13.788584 -13.788584 -0.00015092858 -0.00012503446 -0.00032090873 -6.8425393e-06 -13.788584 0 247479 -13.788584 -13.788584 4.931232e-07 3.8522846e-07 6.4374721e-07 4.5039394e-07 -13.788584 0 Loop time of 17.976 on 1 procs for 706 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7884767696 -13.7885838808 -13.7885838808 Force two-norm initial, final = 0.0488504 4.22477e-07 Force max component initial, final = 0.0459639 8.51956e-08 Final line search alpha, max atom move = 0.5 4.25978e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.569 | 17.569 | 17.569 | 0.0 | 97.74 Neigh | 0.047103 | 0.047103 | 0.047103 | 0.0 | 0.26 Comm | 0.089184 | 0.089184 | 0.089184 | 0.0 | 0.50 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.01 Other | | 0.2694 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137124 ave 137124 max 137124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137124 Ave neighs/atom = 1182.1 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 : 247479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247479 -13.786675 -13.786675 3.0431271 -1.6200694 1.9863859 8.7630648 -13.786675 0 247500 -13.786711 -13.786711 -0.20554293 0.086996583 -0.83113617 0.12751081 -13.786711 0 247600 -13.786716 -13.786716 -0.00730577 0.016615934 -0.023700101 -0.014833143 -13.786716 0 247700 -13.786716 -13.786716 -0.0012156423 -0.0017419028 -0.025108931 0.023203907 -13.786716 0 247800 -13.786716 -13.786716 -0.0017059468 -0.00088329671 -0.0041288994 -0.00010564428 -13.786716 0 247900 -13.786716 -13.786716 0.00027893517 0.00015312835 0.00029903625 0.0003846409 -13.786716 0 248000 -13.786716 -13.786716 -0.00060101363 -0.00053625521 -0.00098905696 -0.00027772872 -13.786716 0 248100 -13.786716 -13.786716 1.37675e-06 1.5994255e-06 1.9731123e-06 5.5771226e-07 -13.786716 0 248185 -13.786716 -13.786716 -3.7732908e-09 -2.3904047e-09 -3.7480872e-09 -5.1813804e-09 -13.786716 0 Loop time of 15.9329 on 1 procs for 706 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7866749224 -13.7867161718 -13.7867161718 Force two-norm initial, final = 0.0301113 1.55646e-09 Force max component initial, final = 0.0283661 3.25562e-10 Final line search alpha, max atom move = 0.5 1.62781e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.575 | 15.575 | 15.575 | 0.0 | 97.75 Neigh | 0.025788 | 0.025788 | 0.025788 | 0.0 | 0.16 Comm | 0.092142 | 0.092142 | 0.092142 | 0.0 | 0.58 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.01 Other | | 0.239 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137207 ave 137207 max 137207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137207 Ave neighs/atom = 1182.82 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 : 248185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248185 -13.786016 -13.786016 1.171739 -0.53222837 0.73964932 3.307796 -13.786016 0 248200 -13.786021 -13.786021 -0.063596777 -0.20973436 -0.59771625 0.61666028 -13.786021 0 248300 -13.786022 -13.786022 -0.00023913852 0.013929048 0.003670141 -0.018316604 -13.786022 0 248400 -13.786022 -13.786022 -0.0016205621 0.0019850309 -0.0013301995 -0.0055165176 -13.786022 0 248500 -13.786022 -13.786022 -0.00077301147 -0.00059413463 0.0002200902 -0.00194499 -13.786022 0 248600 -13.786022 -13.786022 -0.0031649676 -0.0043384882 -0.0022201576 -0.0029362568 -13.786022 0 248700 -13.786022 -13.786022 0.00016322983 0.00033820877 0.00030361739 -0.00015213668 -13.786022 0 248800 -13.786022 -13.786022 -8.6008098e-05 -0.00024324946 -0.00030861914 0.00029384431 -13.786022 0 248900 -13.786022 -13.786022 -9.6076911e-05 -0.0003475865 0.00010544546 -4.6089687e-05 -13.786022 0 249000 -13.786022 -13.786022 -2.110579e-05 -2.8278783e-05 -1.3748346e-05 -2.129024e-05 -13.786022 0 249100 -13.786022 -13.786022 -1.3583256e-08 -4.4618271e-09 -1.6579435e-08 -1.9708506e-08 -13.786022 0 249133 -13.786022 -13.786022 2.1584213e-11 1.5688873e-09 8.0647316e-10 -2.3106079e-09 -13.786022 0 Loop time of 20.1576 on 1 procs for 948 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 = -13.7860159742 -13.7860217337 -13.7860217337 Force two-norm initial, final = 0.011309 1.18793e-11 Force max component initial, final = 0.0107085 7.48021e-12 Final line search alpha, max atom move = 1 7.48021e-12 Iterations, force evaluations = 948 1893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.776 | 19.776 | 19.776 | 0.0 | 98.11 Neigh | 0.008462 | 0.008462 | 0.008462 | 0.0 | 0.04 Comm | 0.092522 | 0.092522 | 0.092522 | 0.0 | 0.46 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.0011907 | 0.0011907 | 0.0011907 | 0.0 | 0.01 Other | | 0.2787 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137125 ave 137125 max 137125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137125 Ave neighs/atom = 1182.11 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249133 -13.786507 -13.786507 -0.74858017 0.41421293 -0.4858189 -2.1741345 -13.786507 0 249200 -13.78651 -13.78651 -0.0081337696 -0.034219233 -0.055418733 0.065236658 -13.78651 0 249300 -13.78651 -13.78651 0.0023469041 0.0086335378 0.0049344651 -0.0065272904 -13.78651 0 249400 -13.78651 -13.78651 -0.003170696 -0.005704418 -0.0074910028 0.0036833327 -13.78651 0 249500 -13.78651 -13.78651 -0.00014419097 -0.00011974359 -0.000161943 -0.00015088633 -13.78651 0 249600 -13.78651 -13.78651 -1.2210702e-07 8.8559465e-08 -5.9673335e-07 1.4185283e-07 -13.78651 0 249700 -13.78651 -13.78651 -3.0977971e-10 4.9239684e-10 -3.3558753e-10 -1.0861485e-09 -13.78651 0 249765 -13.78651 -13.78651 -1.7578534e-10 5.5386839e-11 -2.7570904e-10 -3.0703381e-10 -13.78651 0 Loop time of 12.2015 on 1 procs for 632 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 = -13.7865072333 -13.786509956 -13.786509956 Force two-norm initial, final = 0.00747878 1.3522e-12 Force max component initial, final = 0.00703871 9.94017e-13 Final line search alpha, max atom move = 1 9.94017e-13 Iterations, force evaluations = 632 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.964 | 11.964 | 11.964 | 0.0 | 98.05 Neigh | 0.0038791 | 0.0038791 | 0.0038791 | 0.0 | 0.03 Comm | 0.061788 | 0.061788 | 0.061788 | 0.0 | 0.51 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.01 Other | | 0.1709 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137125 ave 137125 max 137125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137125 Ave neighs/atom = 1182.11 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249765 -13.788142 -13.788142 -2.5890095 1.4182168 -1.6614275 -7.5238178 -13.788142 0 249800 -13.788171 -13.788171 0.088984901 -0.1255379 0.25592242 0.13657018 -13.788171 0 249900 -13.788172 -13.788172 0.17065803 0.16464129 0.12674866 0.22058415 -13.788172 0 250000 -13.788173 -13.788173 0.064727859 0.069353378 0.11642405 0.0084061545 -13.788173 0 250100 -13.788173 -13.788173 0.056786598 0.08732879 -0.013029971 0.096060975 -13.788173 0 250200 -13.788174 -13.788174 -0.0027858854 -0.0048244472 -0.0022275868 -0.0013056222 -13.788174 0 250300 -13.788174 -13.788174 -6.9345896e-05 0.0017150004 -5.5715116e-05 -0.0018673229 -13.788174 0 250400 -13.788174 -13.788174 0.00018321845 0.00012084046 0.00020122883 0.00022758606 -13.788174 0 250471 -13.788174 -13.788174 4.9220448e-08 1.2207955e-07 -1.7167502e-07 1.9725682e-07 -13.788174 0 Loop time of 15.8739 on 1 procs for 706 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7881421464 -13.7881739362 -13.7881739362 Force two-norm initial, final = 0.0258355 1.55484e-07 Force max component initial, final = 0.0243575 2.93788e-08 Final line search alpha, max atom move = 0.5 1.46894e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.537 | 15.537 | 15.537 | 0.0 | 97.88 Neigh | 0.013548 | 0.013548 | 0.013548 | 0.0 | 0.09 Comm | 0.088183 | 0.088183 | 0.088183 | 0.0 | 0.56 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.01 Other | | 0.2335 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137098 ave 137098 max 137098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137098 Ave neighs/atom = 1181.88 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 : 250471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250471 -13.790899 -13.790899 -4.2759762 2.4055382 -2.7988218 -12.434645 -13.790899 0 250500 -13.790983 -13.790983 0.51453413 0.4235153 1.1536667 -0.033579593 -13.790983 0 250600 -13.790987 -13.790987 0.019821709 -0.035191301 0.0059535042 0.088702924 -13.790987 0 250700 -13.790988 -13.790988 0.1323035 0.09632945 0.19258292 0.10799814 -13.790988 0 250800 -13.790988 -13.790988 0.066296659 0.13679336 0.078921472 -0.016824854 -13.790988 0 250900 -13.790988 -13.790988 0.0029976416 -0.00053254383 -0.0026209837 0.012146452 -13.790988 0 251000 -13.790988 -13.790988 0.017702361 0.028096424 -0.012956854 0.037967513 -13.790988 0 251100 -13.790988 -13.790988 0.020804071 0.022650225 0.0027408474 0.03702114 -13.790988 0 251200 -13.790988 -13.790988 0.024628508 0.028412678 0.020936031 0.024536816 -13.790988 0 251300 -13.790988 -13.790988 0.002125594 -0.0039447683 -6.43508e-05 0.010385901 -13.790988 0 251400 -13.790988 -13.790988 -0.0017404329 -0.0030181874 -0.0023451156 0.00014200442 -13.790988 0 251500 -13.790988 -13.790988 -0.0012927849 -0.0004288299 -0.00099591727 -0.0024536075 -13.790988 0 251538 -13.790988 -13.790988 -8.7000357e-06 8.2985666e-05 -0.00010699222 -2.0935514e-06 -13.790988 0 Loop time of 25.8226 on 1 procs for 1067 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7908986719 -13.7909880715 -13.7909880715 Force two-norm initial, final = 0.0427797 7.07251e-07 Force max component initial, final = 0.040252 3.46296e-07 Final line search alpha, max atom move = 0.5 1.73148e-07 Iterations, force evaluations = 1067 2133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.296 | 25.296 | 25.296 | 0.0 | 97.96 Neigh | 0.018417 | 0.018417 | 0.018417 | 0.0 | 0.07 Comm | 0.16924 | 0.16924 | 0.16924 | 0.0 | 0.66 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.0013936 | 0.0013936 | 0.0013936 | 0.0 | 0.01 Other | | 0.3374 | | | 1.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137114 ave 137114 max 137114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137114 Ave neighs/atom = 1182.02 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 : 251538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251538 -13.794721 -13.794721 -5.9491436 3.1704319 -3.993761 -17.024102 -13.794721 0 251600 -13.794885 -13.794885 -1.3917259 -0.18491102 -2.1960839 -1.7941829 -13.794885 0 251700 -13.79489 -13.79489 0.0025437888 0.013254172 -0.024528947 0.018906141 -13.79489 0 251800 -13.79489 -13.79489 -0.038443875 -0.076318874 -0.017479207 -0.021533545 -13.79489 0 251900 -13.79489 -13.79489 -0.014539253 -0.010893751 -0.015293735 -0.017430274 -13.79489 0 251969 -13.79489 -13.79489 -2.0448126e-05 -0.0014349474 -5.0358998e-05 0.001423962 -13.79489 0 Loop time of 7.87222 on 1 procs for 431 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 = -13.7947206608 -13.7948900039 -13.7948900039 Force two-norm initial, final = 0.0585983 6.55425e-06 Force max component initial, final = 0.0550999 4.64308e-06 Final line search alpha, max atom move = 1 4.64308e-06 Iterations, force evaluations = 431 861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6666 | 7.6666 | 7.6666 | 0.0 | 97.39 Neigh | 0.049809 | 0.049809 | 0.049809 | 0.0 | 0.63 Comm | 0.043617 | 0.043617 | 0.043617 | 0.0 | 0.55 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.00 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.01 Other | | 0.1116 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137114 ave 137114 max 137114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137114 Ave neighs/atom = 1182.02 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 : 251969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251969 -13.799483 -13.799483 -7.2183871 4.149799 -5.0769671 -20.727993 -13.799483 0 252000 -13.799712 -13.799712 -0.17916881 0.3507582 1.0562444 -1.944509 -13.799712 0 252100 -13.79974 -13.79974 0.002192493 0.0018725942 0.0012113878 0.0034934969 -13.79974 0 252200 -13.79974 -13.79974 -0.0043059196 -0.017408533 -0.039480956 0.04397173 -13.79974 0 252300 -13.79974 -13.79974 0.0039053691 -0.00540212 0.0054741446 0.011644083 -13.79974 0 252400 -13.79974 -13.79974 -0.0015745962 -0.00079518749 -0.00081758782 -0.0031110133 -13.79974 0 252500 -13.79974 -13.79974 1.5919888e-06 2.1287211e-06 2.8340749e-06 -1.8682968e-07 -13.79974 0 252600 -13.79974 -13.79974 -2.3034075e-08 7.1701894e-08 -1.5839691e-07 1.7592795e-08 -13.79974 0 252661 -13.79974 -13.79974 9.6195625e-09 -1.5425805e-08 1.6679524e-08 2.7604969e-08 -13.79974 0 Loop time of 15.766 on 1 procs for 692 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7994833885 -13.7997402467 -13.7997402467 Force two-norm initial, final = 0.0716767 1.17108e-10 Force max component initial, final = 0.0670734 8.93297e-11 Final line search alpha, max atom move = 1 8.93297e-11 Iterations, force evaluations = 692 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.407 | 15.407 | 15.407 | 0.0 | 97.72 Neigh | 0.076508 | 0.076508 | 0.076508 | 0.0 | 0.49 Comm | 0.071283 | 0.071283 | 0.071283 | 0.0 | 0.45 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.01 Other | | 0.2105 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137178 ave 137178 max 137178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137178 Ave neighs/atom = 1182.57 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 : 252661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252661 -13.80494 -13.80494 -8.1337601 5.0384244 -6.1830411 -23.256663 -13.80494 0 252700 -13.80525 -13.80525 -0.81645982 -0.54540638 -2.0376282 0.13365517 -13.80525 0 252800 -13.805269 -13.805269 -0.07051885 -0.080331552 -0.045828807 -0.08539619 -13.805269 0 252900 -13.805269 -13.805269 0.0072708265 0.0070351045 0.0066966298 0.0080807453 -13.805269 0 253000 -13.805269 -13.805269 -0.00016020483 -0.00067415371 -0.00058376089 0.00077730012 -13.805269 0 253100 -13.805269 -13.805269 -3.4218323e-05 -1.4452963e-05 -8.5352493e-05 -2.8495132e-06 -13.805269 0 253200 -13.805269 -13.805269 -1.3535222e-05 3.2928195e-07 -2.2199222e-05 -1.8735728e-05 -13.805269 0 253300 -13.805269 -13.805269 1.640258e-06 3.3981833e-06 -4.0795062e-07 1.9305412e-06 -13.805269 0 253400 -13.805269 -13.805269 -2.2331798e-09 -2.377978e-09 -2.0365255e-09 -2.2850357e-09 -13.805269 0 253405 -13.805269 -13.805269 3.3175647e-09 1.0451608e-09 5.1968854e-09 3.7106478e-09 -13.805269 0 Loop time of 16.0374 on 1 procs for 744 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.804939828 -13.8052688712 -13.8052688712 Force two-norm initial, final = 0.081031 2.48333e-11 Force max component initial, final = 0.0752364 1.68085e-11 Final line search alpha, max atom move = 0.5 8.40423e-12 Iterations, force evaluations = 744 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.649 | 15.649 | 15.649 | 0.0 | 97.58 Neigh | 0.059555 | 0.059555 | 0.059555 | 0.0 | 0.37 Comm | 0.077197 | 0.077197 | 0.077197 | 0.0 | 0.48 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.01 Other | | 0.2501 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137258 ave 137258 max 137258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137258 Ave neighs/atom = 1183.26 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 : 253405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253405 -13.810637 -13.810637 -8.261299 5.9534888 -7.0803457 -23.65704 -13.810637 0 253500 -13.810985 -13.810985 0.047571562 0.041380995 0.025871141 0.075462552 -13.810985 0 253600 -13.810986 -13.810986 -0.05049488 -0.052536043 -0.054408286 -0.044540311 -13.810986 0 253700 -13.810986 -13.810986 0.0062442634 0.021739236 0.0053195394 -0.0083259854 -13.810986 0 253800 -13.810986 -13.810986 0.01351364 0.0042093089 0.012900378 0.023431233 -13.810986 0 253900 -13.810986 -13.810986 0.00071527727 -0.00021265123 0.0028499924 -0.00049150932 -13.810986 0 254000 -13.810986 -13.810986 -0.0032266286 -0.0019531042 -0.0038626684 -0.003864113 -13.810986 0 254100 -13.810986 -13.810986 -0.00026853904 0.00020582676 -0.0017376927 0.00072624882 -13.810986 0 254136 -13.810986 -13.810986 5.0904941e-06 5.7612535e-06 1.2854821e-05 -3.3445923e-06 -13.810986 0 Loop time of 16.1828 on 1 procs for 731 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8106369465 -13.8109857529 -13.8109857529 Force two-norm initial, final = 0.0836818 4.78e-07 Force max component initial, final = 0.0765096 1.00388e-07 Final line search alpha, max atom move = 0.5 5.01942e-08 Iterations, force evaluations = 731 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.782 | 15.782 | 15.782 | 0.0 | 97.53 Neigh | 0.070351 | 0.070351 | 0.070351 | 0.0 | 0.43 Comm | 0.076358 | 0.076358 | 0.076358 | 0.0 | 0.47 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.01 Other | | 0.2526 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137373 ave 137373 max 137373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137373 Ave neighs/atom = 1184.25 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254136 -13.815815 -13.815815 -7.3798248 6.7629446 -7.7520815 -21.150338 -13.815815 0 254200 -13.816077 -13.816077 0.17736655 0.027678437 1.0262932 -0.52187194 -13.816077 0 254300 -13.816089 -13.816089 0.15386126 0.09641832 -0.12422302 0.48938847 -13.816089 0 254400 -13.816092 -13.816092 0.13648703 0.0043845351 0.33678141 0.068295135 -13.816092 0 254500 -13.816096 -13.816096 -0.21789611 -0.26256096 -0.31545138 -0.075675982 -13.816096 0 254600 -13.816097 -13.816097 0.0070758232 -0.006976012 0.040203361 -0.01199988 -13.816097 0 254700 -13.816097 -13.816097 -0.0020625828 -0.0026726687 -0.002026024 -0.0014890556 -13.816097 0 254800 -13.816097 -13.816097 0.0018005835 0.0010270692 0.0020994261 0.0022752551 -13.816097 0 254805 -13.816097 -13.816097 -6.3670654e-05 -0.00034543374 0.00027603609 -0.00012161431 -13.816097 0 Loop time of 13.8862 on 1 procs for 669 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 = -13.8158152825 -13.8160967873 -13.8160967873 Force two-norm initial, final = 0.07738 2.0064e-06 Force max component initial, final = 0.0683829 1.11635e-06 Final line search alpha, max atom move = 1 1.11635e-06 Iterations, force evaluations = 669 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.573 | 13.573 | 13.573 | 0.0 | 97.74 Neigh | 0.041827 | 0.041827 | 0.041827 | 0.0 | 0.30 Comm | 0.072247 | 0.072247 | 0.072247 | 0.0 | 0.52 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.01 Other | | 0.1981 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137390 ave 137390 max 137390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137390 Ave neighs/atom = 1184.4 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 : 254805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254805 -13.819365 -13.819365 -4.9185637 7.5022972 -7.9479959 -14.309993 -13.819365 0 254900 -13.819493 -13.819493 0.16799564 -0.047065902 0.74985944 -0.19880661 -13.819493 0 255000 -13.819495 -13.819495 -0.086648012 0.0009770333 -0.19320693 -0.067714136 -13.819495 0 255100 -13.819495 -13.819495 -0.089715867 -0.11063856 -0.18784188 0.029332832 -13.819495 0 255200 -13.819496 -13.819496 -0.0051055298 0.053303172 -0.062526797 -0.006092964 -13.819496 0 255300 -13.819496 -13.819496 -0.0075120576 0.010636781 -0.025558282 -0.007614671 -13.819496 0 255400 -13.819496 -13.819496 -0.0074816001 0.00020352567 -0.015493001 -0.0071553255 -13.819496 0 255500 -13.819496 -13.819496 -0.0037560781 -0.0024521571 -0.0053217294 -0.0034943477 -13.819496 0 255600 -13.819496 -13.819496 -1.7112972e-05 -0.00013111477 -0.00016485996 0.00024463582 -13.819496 0 255622 -13.819496 -13.819496 0.00018648958 0.00013168994 0.00015784919 0.00026992961 -13.819496 0 Loop time of 17.1383 on 1 procs for 817 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 = -13.819364626 -13.8194955996 -13.8194955996 Force two-norm initial, final = 0.0590143 1.09747e-06 Force max component initial, final = 0.0462553 8.72562e-07 Final line search alpha, max atom move = 1 8.72562e-07 Iterations, force evaluations = 817 1631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.761 | 16.761 | 16.761 | 0.0 | 97.80 Neigh | 0.04674 | 0.04674 | 0.04674 | 0.0 | 0.27 Comm | 0.087647 | 0.087647 | 0.087647 | 0.0 | 0.51 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.01 Other | | 0.2417 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137390 ave 137390 max 137390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137390 Ave neighs/atom = 1184.4 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 : 255622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255622 -13.819993 -13.819993 -0.64366311 7.9184069 -7.4160608 -2.4333354 -13.819993 0 255700 -13.820001 -13.820001 0.013719818 -0.0040622376 0.06807201 -0.022850316 -13.820001 0 255800 -13.820001 -13.820001 -0.030676519 -0.063201922 -0.013285285 -0.015542349 -13.820001 0 255900 -13.820001 -13.820001 -0.02534608 -0.038861041 -0.035279544 -0.0018976562 -13.820001 0 256000 -13.820001 -13.820001 0.00068638024 -0.0025864827 0.0019076601 0.0027379633 -13.820001 0 256036 -13.820001 -13.820001 -0.00070898377 9.587767e-05 -0.0024381007 0.00021527172 -13.820001 0 Loop time of 8.41039 on 1 procs for 414 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 = -13.8199930263 -13.820001126 -13.820001126 Force two-norm initial, final = 0.0359717 8.11934e-06 Force max component initial, final = 0.0255912 7.88078e-06 Final line search alpha, max atom move = 1 7.88078e-06 Iterations, force evaluations = 414 827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2513 | 8.2513 | 8.2513 | 0.0 | 98.11 Neigh | 0.004673 | 0.004673 | 0.004673 | 0.0 | 0.06 Comm | 0.040934 | 0.040934 | 0.040934 | 0.0 | 0.49 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.01 Other | | 0.1129 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137334 ave 137334 max 137334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137334 Ave neighs/atom = 1183.91 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 : 256036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256036 -13.81678 -13.81678 4.9756964 7.6635527 -6.1739171 13.437454 -13.81678 0 256100 -13.816883 -13.816883 -0.0059180509 -0.016024463 0.17175523 -0.17348492 -13.816883 0 256200 -13.816886 -13.816886 -0.0021876101 0.11945132 0.0086468423 -0.134661 -13.816886 0 256300 -13.816886 -13.816886 -0.0063089032 0.0091920588 -0.0075257695 -0.020592999 -13.816886 0 256400 -13.816886 -13.816886 0.0011244357 -0.0027785796 -0.0037337835 0.0098856701 -13.816886 0 256500 -13.816886 -13.816886 0.00040266568 -0.0010617175 -0.0014483082 0.0037180227 -13.816886 0 256600 -13.816886 -13.816886 1.626334e-05 -5.7386598e-05 -5.4746451e-05 0.00016092307 -13.816886 0 256700 -13.816886 -13.816886 3.5375416e-07 -1.1011091e-06 -1.4702625e-06 3.6326342e-06 -13.816886 0 256739 -13.816886 -13.816886 8.373372e-09 1.1184965e-07 1.2255675e-07 -2.0928629e-07 -13.816886 0 Loop time of 16.8616 on 1 procs for 703 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8167804707 -13.8168861842 -13.8168861842 Force two-norm initial, final = 0.0546151 2.10438e-09 Force max component initial, final = 0.0434271 6.76346e-10 Final line search alpha, max atom move = 0.5 3.38173e-10 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.493 | 16.493 | 16.493 | 0.0 | 97.81 Neigh | 0.041526 | 0.041526 | 0.041526 | 0.0 | 0.25 Comm | 0.074015 | 0.074015 | 0.074015 | 0.0 | 0.44 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.01 Other | | 0.2521 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137318 ave 137318 max 137318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137318 Ave neighs/atom = 1183.78 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 : 256739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256739 -13.809865 -13.809865 10.684072 6.4995847 -4.4217164 29.974348 -13.809865 0 256800 -13.810335 -13.810335 -0.15106978 0.10141473 -0.13456221 -0.42006185 -13.810335 0 256900 -13.810352 -13.810352 0.014328142 -0.016044588 0.053880974 0.0051480392 -13.810352 0 257000 -13.810352 -13.810352 -0.08900507 -0.032841415 -0.15549765 -0.078676142 -13.810352 0 257100 -13.810352 -13.810352 0.00303645 0.0030422397 0.0025185415 0.0035485687 -13.810352 0 257200 -13.810352 -13.810352 -0.00013357297 -0.0014506661 -0.00085824383 0.001908191 -13.810352 0 257300 -13.810352 -13.810352 -0.00073283065 -0.0022639296 -5.5866674e-05 0.00012130428 -13.810352 0 257400 -13.810352 -13.810352 0.00064618702 0.00072198769 0.0017776329 -0.0005610595 -13.810352 0 257500 -13.810352 -13.810352 -0.0002641962 -0.00027781554 -0.00093967604 0.00042490299 -13.810352 0 257538 -13.810352 -13.810352 -3.3778794e-05 -0.00010205694 -1.0113029e-05 1.0833587e-05 -13.810352 0 Loop time of 18.6669 on 1 procs for 799 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8098651075 -13.8103516904 -13.8103516904 Force two-norm initial, final = 0.102247 3.84882e-07 Force max component initial, final = 0.0968854 3.29981e-07 Final line search alpha, max atom move = 1 3.29981e-07 Iterations, force evaluations = 799 1595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.176 | 18.176 | 18.176 | 0.0 | 97.37 Neigh | 0.087429 | 0.087429 | 0.087429 | 0.0 | 0.47 Comm | 0.12229 | 0.12229 | 0.12229 | 0.0 | 0.66 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.0010448 | 0.0010448 | 0.0010448 | 0.0 | 0.01 Other | | 0.2794 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137310 ave 137310 max 137310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137310 Ave neighs/atom = 1183.71 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 : 257538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257538 -13.80047 -13.80047 15.095291 4.6894657 -2.6070437 43.20345 -13.80047 0 257600 -13.801397 -13.801397 -2.6946299 -0.25525324 -7.728728 -0.099908564 -13.801397 0 257700 -13.801418 -13.801418 0.14686412 0.090376297 0.29883563 0.051380431 -13.801418 0 257800 -13.80142 -13.80142 -0.43947591 -0.22291402 -0.64531167 -0.45020204 -13.80142 0 257900 -13.801421 -13.801421 0.027147386 0.16037127 0.26914829 -0.3480774 -13.801421 0 258000 -13.801422 -13.801422 0.060190382 0.22480033 -0.017878199 -0.02635099 -13.801422 0 258100 -13.801422 -13.801422 -0.015680452 -0.025946636 -0.004718031 -0.016376688 -13.801422 0 258200 -13.801422 -13.801422 -0.0015872363 -0.0065116662 4.0550365e-06 0.0017459022 -13.801422 0 258300 -13.801422 -13.801422 0.01200512 0.01187575 0.0082711721 0.015868437 -13.801422 0 258400 -13.801422 -13.801422 0.00045488414 0.0011210804 0.0012905831 -0.0010470111 -13.801422 0 258500 -13.801422 -13.801422 -0.00028450894 -0.00021626797 -9.1002905e-05 -0.00054625596 -13.801422 0 258600 -13.801422 -13.801422 -3.253977e-08 1.0763418e-06 2.0951656e-06 -3.2691267e-06 -13.801422 0 258610 -13.801422 -13.801422 -2.7357889e-08 5.3310929e-07 1.3372194e-06 -1.9524024e-06 -13.801422 0 Loop time of 21.939 on 1 procs for 1072 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8004697754 -13.8014221805 -13.8014221805 Force two-norm initial, final = 0.143783 1.20922e-08 Force max component initial, final = 0.13969 6.31212e-09 Final line search alpha, max atom move = 0.5 3.15606e-09 Iterations, force evaluations = 1072 2139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.462 | 21.462 | 21.462 | 0.0 | 97.83 Neigh | 0.067786 | 0.067786 | 0.067786 | 0.0 | 0.31 Comm | 0.10615 | 0.10615 | 0.10615 | 0.0 | 0.48 Output | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.00 Modify | 0.0013111 | 0.0013111 | 0.0013111 | 0.0 | 0.01 Other | | 0.3015 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137254 ave 137254 max 137254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137254 Ave neighs/atom = 1183.22 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 : 258610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258610 -13.790109 -13.790109 17.38342 2.5304511 -1.2121798 50.831989 -13.790109 0 258700 -13.791352 -13.791352 0.74941399 1.6898437 -0.29148888 0.84988718 -13.791352 0 258800 -13.791369 -13.791369 -0.10840855 -0.1189872 -0.099332644 -0.10690579 -13.791369 0 258900 -13.791369 -13.791369 -0.0084323532 -0.0070763219 -0.00055961165 -0.017661126 -13.791369 0 259000 -13.791369 -13.791369 -0.0041793045 -0.011485713 -0.012602608 0.011550407 -13.791369 0 259100 -13.791369 -13.791369 -0.00071317422 0.0027320794 -0.00097939899 -0.0038922031 -13.791369 0 259200 -13.791369 -13.791369 -1.5082282e-05 -6.8477251e-05 1.2596338e-05 1.0634068e-05 -13.791369 0 259300 -13.791369 -13.791369 -6.4276383e-06 5.1095463e-06 -1.6731538e-05 -7.6609237e-06 -13.791369 0 259331 -13.791369 -13.791369 -1.1309809e-08 9.3171817e-07 -5.9627863e-07 -3.6936896e-07 -13.791369 0 Loop time of 15.015 on 1 procs for 721 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7901091836 -13.79136882 -13.79136882 Force two-norm initial, final = 0.168156 6.08874e-09 Force max component initial, final = 0.16443 3.01587e-09 Final line search alpha, max atom move = 0.5 1.50793e-09 Iterations, force evaluations = 721 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.647 | 14.647 | 14.647 | 0.0 | 97.55 Neigh | 0.070154 | 0.070154 | 0.070154 | 0.0 | 0.47 Comm | 0.074256 | 0.074256 | 0.074256 | 0.0 | 0.49 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.01 Other | | 0.2228 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137174 ave 137174 max 137174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137174 Ave neighs/atom = 1182.53 Neighbor list builds = 31 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 : 259331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259331 -13.779906 -13.779906 17.812509 0.67329226 -0.28796915 53.052205 -13.779906 0 259400 -13.781192 -13.781192 1.2952998 5.185793 -1.8597973 0.55990362 -13.781192 0 259500 -13.781236 -13.781236 -0.015971775 0.029923647 0.0047549878 -0.08259396 -13.781236 0 259600 -13.781237 -13.781237 -0.055828858 -0.005147495 0.091718203 -0.25405728 -13.781237 0 259700 -13.781237 -13.781237 0.0073960254 0.015068626 0.0022046753 0.0049147748 -13.781237 0 259800 -13.781237 -13.781237 -0.00071228914 -0.0029228559 0.0016577267 -0.00087173822 -13.781237 0 259900 -13.781237 -13.781237 -0.0016240013 -0.001690831 -0.0015087641 -0.0016724088 -13.781237 0 260000 -13.781237 -13.781237 -0.00023456225 0.0010108532 -0.0017645707 5.0030786e-05 -13.781237 0 260040 -13.781237 -13.781237 8.8577587e-07 -2.6363383e-05 -3.2429883e-05 6.1450593e-05 -13.781237 0 Loop time of 15.6407 on 1 procs for 709 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7799062462 -13.7812367149 -13.7812367149 Force two-norm initial, final = 0.17524 7.93241e-07 Force max component initial, final = 0.171704 1.98873e-07 Final line search alpha, max atom move = 0.5 9.94363e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.301 | 15.301 | 15.301 | 0.0 | 97.83 Neigh | 0.074109 | 0.074109 | 0.074109 | 0.0 | 0.47 Comm | 0.072033 | 0.072033 | 0.072033 | 0.0 | 0.46 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.01 Other | | 0.1919 | | | 1.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137080 ave 137080 max 137080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137080 Ave neighs/atom = 1181.72 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 : 260040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260040 -13.770475 -13.770475 16.904393 -0.81177929 0.25532956 51.26963 -13.770475 0 260100 -13.771653 -13.771653 0.20961398 0.45500452 -0.1953562 0.36919362 -13.771653 0 260200 -13.771696 -13.771696 -0.13579444 -0.26030885 -0.073200418 -0.07387405 -13.771696 0 260300 -13.771697 -13.771697 0.2875336 0.2468984 0.25865367 0.35704874 -13.771697 0 260400 -13.771698 -13.771698 0.017951819 0.15034906 0.074582177 -0.17107578 -13.771698 0 260500 -13.771698 -13.771698 -0.017947634 -0.022138833 -0.0048840779 -0.026819992 -13.771698 0 260600 -13.771698 -13.771698 0.010600377 0.0044039722 0.01537255 0.01202461 -13.771698 0 260700 -13.771698 -13.771698 0.0044976354 0.0041725663 0.0093642152 -4.3875224e-05 -13.771698 0 260800 -13.771698 -13.771698 0.0010258076 0.0047502445 -3.8943754e-05 -0.001633878 -13.771698 0 260900 -13.771698 -13.771698 -0.00016195003 -0.00023605474 -8.3771652e-05 -0.0001660237 -13.771698 0 261000 -13.771698 -13.771698 9.4946404e-05 2.2489493e-05 0.00014321605 0.00011913366 -13.771698 0 261097 -13.771698 -13.771698 -6.0275463e-09 -9.8763846e-09 1.2692365e-08 -2.0898619e-08 -13.771698 0 Loop time of 20.2831 on 1 procs for 1057 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7704752754 -13.7716980312 -13.7716980312 Force two-norm initial, final = 0.169351 1.48636e-08 Force max component initial, final = 0.166029 3.48625e-09 Final line search alpha, max atom move = 0.5 1.74312e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.778 | 19.778 | 19.778 | 0.0 | 97.51 Neigh | 0.11684 | 0.11684 | 0.11684 | 0.0 | 0.58 Comm | 0.10666 | 0.10666 | 0.10666 | 0.0 | 0.53 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.0012801 | 0.0012801 | 0.0012801 | 0.0 | 0.01 Other | | 0.2802 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137040 ave 137040 max 137040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137040 Ave neighs/atom = 1181.38 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 : 261097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261097 -13.762091 -13.762091 15.291902 -1.7310764 0.54616314 47.06062 -13.762091 0 261100 -13.76217 -13.76217 10.306913 5.9602843 4.8018094 20.158645 -13.76217 0 261200 -13.763111 -13.763111 0.071182887 -0.33757497 0.41545963 0.135664 -13.763111 0 261300 -13.763114 -13.763114 -0.13887198 -0.38602948 0.078606454 -0.10919291 -13.763114 0 261400 -13.763115 -13.763115 -0.033355573 -0.0077030179 -0.068736409 -0.023627291 -13.763115 0 261500 -13.763115 -13.763115 -0.1424178 -0.057512791 -0.040159045 -0.32958155 -13.763115 0 261600 -13.763116 -13.763116 -0.041653274 -0.026328693 -0.022132022 -0.076499106 -13.763116 0 261700 -13.763116 -13.763116 -0.0078621777 -0.0040839247 -0.0026409855 -0.016861623 -13.763116 0 261800 -13.763116 -13.763116 0.0056535102 0.020168483 0.022000915 -0.025208868 -13.763116 0 261900 -13.763116 -13.763116 6.4468115e-06 -0.00026417789 0.00016924652 0.0001142718 -13.763116 0 262000 -13.763116 -13.763116 -0.00012996748 -8.1766042e-05 -0.00019602282 -0.00011211357 -13.763116 0 262066 -13.763116 -13.763116 1.4349668e-05 2.8268559e-05 -4.282e-06 1.9062445e-05 -13.763116 0 Loop time of 22.3485 on 1 procs for 969 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 = -13.7620908719 -13.7631155983 -13.7631155983 Force two-norm initial, final = 0.155539 1.33943e-07 Force max component initial, final = 0.152485 9.16518e-08 Final line search alpha, max atom move = 1 9.16518e-08 Iterations, force evaluations = 969 1935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.855 | 21.855 | 21.855 | 0.0 | 97.79 Neigh | 0.084821 | 0.084821 | 0.084821 | 0.0 | 0.38 Comm | 0.10633 | 0.10633 | 0.10633 | 0.0 | 0.48 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.00 Modify | 0.001384 | 0.001384 | 0.001384 | 0.0 | 0.01 Other | | 0.3009 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136991 ave 136991 max 136991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136991 Ave neighs/atom = 1180.96 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 : 262066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262066 -13.754847 -13.754847 13.325457 -2.234811 0.6209734 41.590208 -13.754847 0 262100 -13.755595 -13.755595 -0.57645479 0.25277353 -0.17106479 -1.8110731 -13.755595 0 262200 -13.755648 -13.755648 -0.17690799 0.014884743 -0.53172855 -0.013880167 -13.755648 0 262300 -13.755648 -13.755648 -0.02292715 -0.044403118 -0.018396095 -0.0059822379 -13.755648 0 262400 -13.755648 -13.755648 -0.078252638 -0.10493103 -0.060666476 -0.069160405 -13.755648 0 262500 -13.755648 -13.755648 0.00037666034 -0.00018849631 0.00031318273 0.0010052946 -13.755648 0 262600 -13.755648 -13.755648 0.00021626147 0.00031569862 3.4195816e-05 0.00029888996 -13.755648 0 262700 -13.755648 -13.755648 7.720915e-06 1.1729156e-05 -1.958276e-06 1.3391865e-05 -13.755648 0 262800 -13.755648 -13.755648 -6.3159131e-08 -5.9143443e-08 -4.364832e-07 3.0614925e-07 -13.755648 0 262900 -13.755648 -13.755648 1.8091927e-08 3.1487067e-10 6.456485e-09 4.7504425e-08 -13.755648 0 263000 -13.755648 -13.755648 3.314636e-09 9.1156487e-09 8.7084945e-09 -7.8802353e-09 -13.755648 0 263054 -13.755648 -13.755648 2.2816404e-09 -3.3667572e-09 -3.4491889e-09 1.3660867e-08 -13.755648 0 Loop time of 20.1256 on 1 procs for 988 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7548468184 -13.7556479729 -13.7556479729 Force two-norm initial, final = 0.137568 4.80047e-11 Force max component initial, final = 0.134831 4.42866e-11 Final line search alpha, max atom move = 1 4.42866e-11 Iterations, force evaluations = 988 1971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.66 | 19.66 | 19.66 | 0.0 | 97.69 Neigh | 0.078106 | 0.078106 | 0.078106 | 0.0 | 0.39 Comm | 0.11536 | 0.11536 | 0.11536 | 0.0 | 0.57 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.001328 | 0.001328 | 0.001328 | 0.0 | 0.01 Other | | 0.27 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136943 ave 136943 max 136943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136943 Ave neighs/atom = 1180.54 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 : 263054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263054 -13.748747 -13.748747 11.300338 -2.3100019 0.62980668 35.581208 -13.748747 0 263100 -13.749306 -13.749306 -0.50981171 0.20387734 -1.5365727 -0.19673973 -13.749306 0 263200 -13.749327 -13.749327 0.57111177 1.0722165 0.37936198 0.26175686 -13.749327 0 263300 -13.749332 -13.749332 -0.11007619 -0.26609029 -0.27145936 0.2073211 -13.749332 0 263400 -13.749334 -13.749334 -0.10908766 -0.35414719 0.19745225 -0.17056804 -13.749334 0 263500 -13.749337 -13.749337 -0.072821838 -0.037569661 -0.12684074 -0.054055107 -13.749337 0 263600 -13.749337 -13.749337 -0.029994926 -0.011938709 -0.044496878 -0.03354919 -13.749337 0 263700 -13.749337 -13.749337 -0.020778816 -0.049052662 -0.0060957212 -0.0071880652 -13.749337 0 263800 -13.749337 -13.749337 0.00084403317 0.0011860777 0.00081526744 0.00053075442 -13.749337 0 263900 -13.749337 -13.749337 -0.00075907241 -0.0003681922 -0.0018612529 -4.7772108e-05 -13.749337 0 264000 -13.749337 -13.749337 -0.00069151905 -0.0016100593 0.00079995437 -0.0012644523 -13.749337 0 264100 -13.749337 -13.749337 0.0001659157 0.00034001517 0.00015244024 5.2916866e-06 -13.749337 0 264111 -13.749337 -13.749337 -5.7610919e-09 9.749194e-09 1.4157581e-07 -1.6860828e-07 -13.749337 0 Loop time of 35.4356 on 1 procs for 1057 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7487473018 -13.7493366207 -13.7493366207 Force two-norm initial, final = 0.117773 7.85292e-08 Force max component initial, final = 0.115406 1.59418e-08 Final line search alpha, max atom move = 0.5 7.9709e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.607 | 34.607 | 34.607 | 0.0 | 97.66 Neigh | 0.07782 | 0.07782 | 0.07782 | 0.0 | 0.22 Comm | 0.18467 | 0.18467 | 0.18467 | 0.0 | 0.52 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.00 Modify | 0.011137 | 0.011137 | 0.011137 | 0.0 | 0.03 Other | | 0.5545 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136871 ave 136871 max 136871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136871 Ave neighs/atom = 1179.92 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 : 264111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264111 -13.743757 -13.743757 9.2440072 -2.2042778 0.54547828 29.390821 -13.743757 0 264200 -13.744146 -13.744146 -0.28127869 0.18190086 -1.3861282 0.36039128 -13.744146 0 264300 -13.744163 -13.744163 -0.0006196537 0.009584206 0.018444218 -0.029887385 -13.744163 0 264400 -13.744163 -13.744163 0.0047925165 0.012868071 0.012514391 -0.011004912 -13.744163 0 264500 -13.744163 -13.744163 0.0010279058 0.0023816197 0.0018635711 -0.0011614734 -13.744163 0 264600 -13.744163 -13.744163 0.00012380433 0.00048211903 -0.00042350065 0.0003127946 -13.744163 0 264671 -13.744163 -13.744163 -1.3878415e-05 -3.1924747e-05 1.1613441e-06 -1.0871843e-05 -13.744163 0 Loop time of 22.3004 on 1 procs for 560 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7437573669 -13.7441628373 -13.7441628373 Force two-norm initial, final = 0.0973538 1.17011e-07 Force max component initial, final = 0.0953684 1.03631e-07 Final line search alpha, max atom move = 1 1.03631e-07 Iterations, force evaluations = 560 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.796 | 21.796 | 21.796 | 0.0 | 97.74 Neigh | 0.10751 | 0.10751 | 0.10751 | 0.0 | 0.48 Comm | 0.079876 | 0.079876 | 0.079876 | 0.0 | 0.36 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.00 Other | | 0.316 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136847 ave 136847 max 136847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136847 Ave neighs/atom = 1179.72 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 : 264671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264671 -13.739827 -13.739827 7.2309601 -1.9573591 0.44467149 23.205568 -13.739827 0 264700 -13.740065 -13.740065 0.14887016 -0.5276757 0.57358579 0.40070038 -13.740065 0 264800 -13.740083 -13.740083 0.033774412 -0.16440885 0.038759944 0.22697214 -13.740083 0 264900 -13.740083 -13.740083 0.0031759762 0.0021953249 -0.0095831057 0.016915709 -13.740083 0 265000 -13.740083 -13.740083 1.4939838e-05 -3.8823498e-05 -0.00038473113 0.00046837415 -13.740083 0 265100 -13.740083 -13.740083 -0.0001152198 0.0012290964 -0.0011286558 -0.00044609998 -13.740083 0 265200 -13.740083 -13.740083 7.0562979e-08 5.5348706e-05 -4.0653895e-05 -1.4483122e-05 -13.740083 0 265300 -13.740083 -13.740083 -2.9794236e-08 3.9938359e-07 -2.8346589e-07 -2.053004e-07 -13.740083 0 265400 -13.740083 -13.740083 -5.1079129e-09 3.7173647e-09 -1.826361e-08 -7.7749378e-10 -13.740083 0 Loop time of 24.1974 on 1 procs for 729 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7398268545 -13.7400833943 -13.7400833943 Force two-norm initial, final = 0.0769302 1.63235e-10 Force max component initial, final = 0.0753251 5.92989e-11 Final line search alpha, max atom move = 0.5 2.96494e-11 Iterations, force evaluations = 729 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.651 | 23.651 | 23.651 | 0.0 | 97.74 Neigh | 0.047734 | 0.047734 | 0.047734 | 0.0 | 0.20 Comm | 0.092796 | 0.092796 | 0.092796 | 0.0 | 0.38 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 0.00 Other | | 0.4044 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136841 ave 136841 max 136841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136841 Ave neighs/atom = 1179.66 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 : 265400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265400 -13.736908 -13.736908 5.3518128 -1.5221193 0.33845389 17.239104 -13.736908 0 265500 -13.737047 -13.737047 0.013746797 0.39712666 0.097635223 -0.45352149 -13.737047 0 265600 -13.73705 -13.73705 -0.12952465 -0.012626613 -0.25143557 -0.12451175 -13.73705 0 265700 -13.737051 -13.737051 -0.0082909014 -0.26900165 0.07198975 0.17213919 -13.737051 0 265800 -13.737052 -13.737052 -0.0016480069 -0.0065516902 0.00045572955 0.00115194 -13.737052 0 265900 -13.737052 -13.737052 -0.0042984734 -0.009410307 -0.0034520629 -3.305023e-05 -13.737052 0 266000 -13.737052 -13.737052 -0.00011853202 -0.00051524503 -0.00010767035 0.00026731932 -13.737052 0 266094 -13.737052 -13.737052 -3.9738233e-05 2.8183067e-05 7.7120773e-06 -0.00015510984 -13.737052 0 Loop time of 22.4663 on 1 procs for 694 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 = -13.7369084868 -13.737052001 -13.737052001 Force two-norm initial, final = 0.0571719 5.23557e-07 Force max component initial, final = 0.0559741 5.03632e-07 Final line search alpha, max atom move = 1 5.03632e-07 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.994 | 21.994 | 21.994 | 0.0 | 97.90 Neigh | 0.080819 | 0.080819 | 0.080819 | 0.0 | 0.36 Comm | 0.12562 | 0.12562 | 0.12562 | 0.0 | 0.56 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0011177 | 0.0011177 | 0.0011177 | 0.0 | 0.00 Other | | 0.2646 | | | 1.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136765 ave 136765 max 136765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136765 Ave neighs/atom = 1179.01 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 : 266094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266094 -13.734964 -13.734964 3.5274194 -1.0805459 0.22432075 11.438483 -13.734964 0 266100 -13.735006 -13.735006 -2.1093911 -1.4256947 -1.1727051 -3.7297734 -13.735006 0 266200 -13.735029 -13.735029 0.034716619 0.045510817 0.023122368 0.035516671 -13.735029 0 266300 -13.735029 -13.735029 0.044373734 0.037111512 0.047074707 0.048934983 -13.735029 0 266400 -13.735029 -13.735029 0.0012142855 5.8361778e-05 -0.0037519171 0.0073364117 -13.735029 0 266500 -13.735029 -13.735029 0.00062681043 0.00050811748 0.00060407927 0.00076823455 -13.735029 0 266600 -13.735029 -13.735029 8.5466353e-05 0.00016109577 3.1285869e-05 6.4017415e-05 -13.735029 0 266700 -13.735029 -13.735029 -7.9095315e-06 -8.745319e-07 1.2315246e-05 -3.5169309e-05 -13.735029 0 266800 -13.735029 -13.735029 1.3061637e-09 -6.497228e-10 7.1972604e-10 3.8484878e-09 -13.735029 0 Loop time of 20.3574 on 1 procs for 706 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7349643095 -13.7350286311 -13.7350286311 Force two-norm initial, final = 0.0379588 5.30744e-10 Force max component initial, final = 0.037148 1.04512e-10 Final line search alpha, max atom move = 0.5 5.22561e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.915 | 19.915 | 19.915 | 0.0 | 97.83 Neigh | 0.034892 | 0.034892 | 0.034892 | 0.0 | 0.17 Comm | 0.087526 | 0.087526 | 0.087526 | 0.0 | 0.43 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.01 Other | | 0.3185 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136757 ave 136757 max 136757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136757 Ave neighs/atom = 1178.94 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 : 266800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266800 -13.733967 -13.733967 1.8170411 -0.52581823 0.10670817 5.8702333 -13.733967 0 266900 -13.733985 -13.733985 0.065276899 0.068406008 0.11100308 0.01642161 -13.733985 0 267000 -13.733985 -13.733985 -0.0051826934 -0.0071768089 -0.0053158505 -0.0030554209 -13.733985 0 267100 -13.733985 -13.733985 -0.0026545852 -0.003379127 0.00048894428 -0.0050735729 -13.733985 0 267155 -13.733985 -13.733985 1.8442017e-07 -0.00012089746 0.00011552275 5.9279705e-06 -13.733985 0 Loop time of 10.737 on 1 procs for 355 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7339674032 -13.7339845818 -13.7339845818 Force two-norm initial, final = 0.019471 1.49069e-06 Force max component initial, final = 0.0190672 3.92721e-07 Final line search alpha, max atom move = 0.5 1.9636e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.49 | 10.49 | 10.49 | 0.0 | 97.70 Neigh | 0.013517 | 0.013517 | 0.013517 | 0.0 | 0.13 Comm | 0.049762 | 0.049762 | 0.049762 | 0.0 | 0.46 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.01 Other | | 0.1831 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136701 ave 136701 max 136701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136701 Ave neighs/atom = 1178.46 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267155 -13.733903 -13.733903 0.12604609 -0.053116025 -0.017579982 0.44883429 -13.733903 0 267200 -13.733903 -13.733903 -0.0023167345 -0.019354603 0.028151091 -0.015746691 -13.733903 0 267300 -13.733903 -13.733903 -7.7198435e-05 0.00043038387 9.1565729e-05 -0.00075354491 -13.733903 0 267400 -13.733903 -13.733903 -0.00036297947 0.00049456563 -0.00043105834 -0.0011524457 -13.733903 0 267500 -13.733903 -13.733903 -7.8355465e-05 -0.00016421435 -5.3625885e-05 -1.7226162e-05 -13.733903 0 267510 -13.733903 -13.733903 3.4847322e-08 -5.0243137e-08 3.1900998e-07 -1.6422488e-07 -13.733903 0 Loop time of 10.3695 on 1 procs for 355 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7339029737 -13.7339030768 -13.7339030768 Force two-norm initial, final = 0.00149436 4.29343e-08 Force max component initial, final = 0.00145798 7.57653e-09 Final line search alpha, max atom move = 0.5 3.78827e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.154 | 10.154 | 10.154 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062364 | 0.062364 | 0.062364 | 0.0 | 0.60 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.01 Other | | 0.1522 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136703 ave 136703 max 136703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136703 Ave neighs/atom = 1178.47 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267510 -13.73477 -13.73477 -1.4746078 0.46267922 -0.10408013 -4.7824224 -13.73477 0 267600 -13.734782 -13.734782 0.0070019756 0.063718241 0.057158522 -0.099870836 -13.734782 0 267700 -13.734782 -13.734782 0.028143154 0.034547545 0.012054152 0.037827764 -13.734782 0 267800 -13.734782 -13.734782 0.052528667 0.017518082 0.082071367 0.057996552 -13.734782 0 267900 -13.734782 -13.734782 0.0044865777 0.0015881031 0.0058846547 0.0059869754 -13.734782 0 268000 -13.734782 -13.734782 -0.00085518168 -0.0013802156 -0.00027065411 -0.00091467537 -13.734782 0 268100 -13.734782 -13.734782 0.00021293632 0.00015682908 -6.2985673e-05 0.00054496554 -13.734782 0 268200 -13.734782 -13.734782 -6.0454673e-05 9.2467903e-05 -0.00019526433 -7.8567595e-05 -13.734782 0 268216 -13.734782 -13.734782 -4.2055197e-07 -4.5777438e-07 -4.3202414e-07 -3.7185738e-07 -13.734782 0 Loop time of 22.9384 on 1 procs for 706 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7347703127 -13.7347822659 -13.7347822659 Force two-norm initial, final = 0.0158778 6.71607e-08 Force max component initial, final = 0.0155351 1.30592e-08 Final line search alpha, max atom move = 0.5 6.52958e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.404 | 22.404 | 22.404 | 0.0 | 97.67 Neigh | 0.0040069 | 0.0040069 | 0.0040069 | 0.0 | 0.02 Comm | 0.11922 | 0.11922 | 0.11922 | 0.0 | 0.52 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.001317 | 0.001317 | 0.001317 | 0.0 | 0.01 Other | | 0.4096 | | | 1.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136759 ave 136759 max 136759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136759 Ave neighs/atom = 1178.96 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268216 -13.736585 -13.736585 -3.0541148 0.97508669 -0.21491749 -9.9225137 -13.736585 0 268300 -13.736637 -13.736637 -0.203902 -0.29787214 -0.71523856 0.4014047 -13.736637 0 268400 -13.736637 -13.736637 -0.025644463 -0.033318002 -0.018625667 -0.024989721 -13.736637 0 268500 -13.736637 -13.736637 -0.0025850545 -0.0055448302 0.012174743 -0.014385076 -13.736637 0 268600 -13.736637 -13.736637 0.018782504 0.018293711 0.019397047 0.018656756 -13.736637 0 268700 -13.736637 -13.736637 0.0002207987 0.00023647033 0.0016005029 -0.0011745771 -13.736637 0 268800 -13.736637 -13.736637 0.00017518327 -0.00013669153 0.00012894881 0.00053329254 -13.736637 0 268900 -13.736637 -13.736637 0.00020018702 -0.0001989886 6.5520192e-05 0.00073402948 -13.736637 0 268922 -13.736637 -13.736637 -2.2947263e-06 -6.6643188e-06 -1.4339291e-05 1.4119431e-05 -13.736637 0 Loop time of 19.908 on 1 procs for 706 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7365847509 -13.7366369412 -13.7366369412 Force two-norm initial, final = 0.0329441 7.18965e-07 Force max component initial, final = 0.03223 1.46616e-07 Final line search alpha, max atom move = 0.5 7.33082e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.508 | 19.508 | 19.508 | 0.0 | 97.99 Neigh | 0.01821 | 0.01821 | 0.01821 | 0.0 | 0.09 Comm | 0.13302 | 0.13302 | 0.13302 | 0.0 | 0.67 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0016236 | 0.0016236 | 0.0016236 | 0.0 | 0.01 Other | | 0.2473 | | | 1.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136775 ave 136775 max 136775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136775 Ave neighs/atom = 1179.09 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 : 268922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268922 -13.739373 -13.739373 -4.6493543 1.3593194 -0.31264606 -14.994736 -13.739373 0 269000 -13.73949 -13.73949 -0.16653997 -0.44181416 -0.064013003 0.0062072613 -13.73949 0 269100 -13.739493 -13.739493 0.078277449 0.033270526 0.25578996 -0.054228141 -13.739493 0 269200 -13.739494 -13.739494 -0.086659322 -0.094528176 -0.25324302 0.087793226 -13.739494 0 269300 -13.739494 -13.739494 0.011152937 0.011718881 0.011749807 0.009990123 -13.739494 0 269400 -13.739494 -13.739494 -0.010347412 -0.010746612 -0.011408927 -0.0088866947 -13.739494 0 269500 -13.739494 -13.739494 0.00045668256 0.00047826807 -8.7766312e-05 0.00097954593 -13.739494 0 269600 -13.739494 -13.739494 3.3957745e-07 -4.4853467e-06 1.3776062e-05 -8.271983e-06 -13.739494 0 269628 -13.739494 -13.739494 -1.4265107e-09 -5.7472966e-07 6.8715524e-07 -1.1670511e-07 -13.739494 0 Loop time of 22.5475 on 1 procs for 706 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7393731636 -13.7394941233 -13.7394941233 Force two-norm initial, final = 0.0497433 3.7807e-08 Force max component initial, final = 0.0486989 6.94981e-09 Final line search alpha, max atom move = 0.5 3.4749e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.988 | 21.988 | 21.988 | 0.0 | 97.52 Neigh | 0.043044 | 0.043044 | 0.043044 | 0.0 | 0.19 Comm | 0.1398 | 0.1398 | 0.1398 | 0.0 | 0.62 Output | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.00 Modify | 0.018175 | 0.018175 | 0.018175 | 0.0 | 0.08 Other | | 0.3577 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136735 ave 136735 max 136735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136735 Ave neighs/atom = 1178.75 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 : 269628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269628 -13.743173 -13.743173 -6.2311797 1.6747336 -0.40086411 -19.967409 -13.743173 0 269700 -13.743388 -13.743388 0.059942475 0.07563903 -0.53205689 0.63624529 -13.743388 0 269800 -13.743392 -13.743392 0.00021126965 -0.0035854824 -0.0020867708 0.0063060622 -13.743392 0 269900 -13.743392 -13.743392 0.0033953761 0.0043825992 0.0030207441 0.0027827848 -13.743392 0 270000 -13.743392 -13.743392 0.015376714 0.017342633 0.01367045 0.01511706 -13.743392 0 270082 -13.743392 -13.743392 -0.00055373039 -0.00047159802 -0.0010631155 -0.00012647771 -13.743392 0 Loop time of 14.2432 on 1 procs for 454 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 = -13.7431734683 -13.7433920408 -13.7433920408 Force two-norm initial, final = 0.0661959 4.59988e-06 Force max component initial, final = 0.0648355 3.45115e-06 Final line search alpha, max atom move = 1 3.45115e-06 Iterations, force evaluations = 454 907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.831 | 13.831 | 13.831 | 0.0 | 97.11 Neigh | 0.047599 | 0.047599 | 0.047599 | 0.0 | 0.33 Comm | 0.16114 | 0.16114 | 0.16114 | 0.0 | 1.13 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.0013511 | 0.0013511 | 0.0013511 | 0.0 | 0.01 Other | | 0.2019 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136683 ave 136683 max 136683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136683 Ave neighs/atom = 1178.3 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 : 270082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270082 -13.748031 -13.748031 -7.8304599 1.8330688 -0.48932261 -24.835126 -13.748031 0 270100 -13.748324 -13.748324 -0.33616846 -0.46274139 -1.0345609 0.48879687 -13.748324 0 270200 -13.748375 -13.748375 -0.040956013 -0.057744906 -0.010605452 -0.054517681 -13.748375 0 270300 -13.748376 -13.748376 -0.0055507392 -0.0050684814 0.023021906 -0.034605642 -13.748376 0 270400 -13.748376 -13.748376 0.00068929557 0.001367452 0.0058406807 -0.005140246 -13.748376 0 270500 -13.748376 -13.748376 0.00036984642 0.0022626947 -6.3495562e-05 -0.0010896599 -13.748376 0 270600 -13.748376 -13.748376 0.00032756908 0.0002358061 0.00071584436 3.1056771e-05 -13.748376 0 270700 -13.748376 -13.748376 3.2650691e-05 -0.000157473 9.1067392e-05 0.00016435768 -13.748376 0 270788 -13.748376 -13.748376 -9.6642883e-09 2.2906593e-07 4.1317895e-07 -6.7123775e-07 -13.748376 0 Loop time of 23.0109 on 1 procs for 706 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7480305062 -13.7483756102 -13.7483756102 Force two-norm initial, final = 0.082264 4.67762e-08 Force max component initial, final = 0.0806191 1.10614e-08 Final line search alpha, max atom move = 0.5 5.53068e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.22 | 22.22 | 22.22 | 0.0 | 96.56 Neigh | 0.13914 | 0.13914 | 0.13914 | 0.0 | 0.60 Comm | 0.17676 | 0.17676 | 0.17676 | 0.0 | 0.77 Output | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.00 Modify | 0.002378 | 0.002378 | 0.002378 | 0.0 | 0.01 Other | | 0.4725 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136841 ave 136841 max 136841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136841 Ave neighs/atom = 1179.66 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 : 270788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270788 -13.75399 -13.75399 -9.4163442 1.8795201 -0.56121205 -29.567341 -13.75399 0 270800 -13.754392 -13.754392 -0.25694581 -0.43728001 -0.51934147 0.18578406 -13.754392 0 270900 -13.754489 -13.754489 0.18565446 0.69791365 0.34874382 -0.48969408 -13.754489 0 271000 -13.75449 -13.75449 0.13221602 0.21794079 0.11833802 0.060369246 -13.75449 0 271100 -13.75449 -13.75449 0.0074990999 -0.0055405195 0.016773791 0.011264029 -13.75449 0 271200 -13.75449 -13.75449 -0.0092767484 0.015480655 -0.019382039 -0.023928861 -13.75449 0 271300 -13.75449 -13.75449 -0.019047557 -0.015502609 -0.030504372 -0.01113569 -13.75449 0 271400 -13.75449 -13.75449 7.1219472e-05 -0.00012318439 -0.00045498308 0.00079182589 -13.75449 0 271500 -13.75449 -13.75449 -1.4868314e-05 0.00065649408 0.00088008518 -0.0015811842 -13.75449 0 271600 -13.75449 -13.75449 0.00093848999 0.001126421 0.0018261345 -0.00013708553 -13.75449 0 271629 -13.75449 -13.75449 -0.00014461042 -0.0004814274 -0.00098030704 0.0010279032 -13.75449 0 Loop time of 26.5083 on 1 procs for 841 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 = -13.7539903872 -13.7544898307 -13.7544898307 Force two-norm initial, final = 0.0978618 4.88086e-06 Force max component initial, final = 0.0959475 3.33561e-06 Final line search alpha, max atom move = 1 3.33561e-06 Iterations, force evaluations = 841 1679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.609 | 25.609 | 25.609 | 0.0 | 96.61 Neigh | 0.16945 | 0.16945 | 0.16945 | 0.0 | 0.64 Comm | 0.26753 | 0.26753 | 0.26753 | 0.0 | 1.01 Output | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.00 Modify | 0.0027604 | 0.0027604 | 0.0027604 | 0.0 | 0.01 Other | | 0.4588 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136937 ave 136937 max 136937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136937 Ave neighs/atom = 1180.49 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 : 271629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271629 -13.761085 -13.761085 -10.881192 1.7914581 -0.54940458 -33.88563 -13.761085 0 271700 -13.761747 -13.761747 -0.54666366 0.50909824 0.00041679089 -2.149506 -13.761747 0 271800 -13.761756 -13.761756 0.097660861 -0.0060487987 -0.056291464 0.35532285 -13.761756 0 271900 -13.761757 -13.761757 -0.072112264 0.084114975 -0.048073444 -0.25237832 -13.761757 0 272000 -13.761759 -13.761759 0.018164988 0.0070558012 0.017157858 0.030281304 -13.761759 0 272100 -13.761759 -13.761759 0.00083251887 0.0014684577 0.0018894051 -0.00086030615 -13.761759 0 272200 -13.761759 -13.761759 -0.00087183421 -0.00075854452 -0.00045982807 -0.0013971301 -13.761759 0 272257 -13.761759 -13.761759 -0.0022325224 -0.0022929327 -0.0025859915 -0.001818643 -13.761759 0 Loop time of 20.9715 on 1 procs for 628 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 = -13.7610847481 -13.7617592717 -13.7617592717 Force two-norm initial, final = 0.112087 1.27401e-05 Force max component initial, final = 0.109915 8.3847e-06 Final line search alpha, max atom move = 1 8.3847e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.216 | 20.216 | 20.216 | 0.0 | 96.40 Neigh | 0.23278 | 0.23278 | 0.23278 | 0.0 | 1.11 Comm | 0.16279 | 0.16279 | 0.16279 | 0.0 | 0.78 Output | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.00 Modify | 0.0019507 | 0.0019507 | 0.0019507 | 0.0 | 0.01 Other | | 0.3571 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136969 ave 136969 max 136969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136969 Ave neighs/atom = 1180.77 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 : 272257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272257 -13.769295 -13.769295 -12.303655 1.415195 -0.48066505 -37.845494 -13.769295 0 272300 -13.770111 -13.770111 -0.088815175 0.036868413 -0.44692234 0.14360841 -13.770111 0 272400 -13.77015 -13.77015 0.19399383 0.13075315 0.37921197 0.072016383 -13.77015 0 272500 -13.770152 -13.770152 0.10545413 0.03916056 0.26234763 0.014854215 -13.770152 0 272600 -13.770153 -13.770153 0.082177415 0.044530838 0.20697627 -0.0049748657 -13.770153 0 272700 -13.770155 -13.770155 -0.18189008 -0.12175368 -0.27983202 -0.14408455 -13.770155 0 272800 -13.770155 -13.770155 0.011867922 -0.03111747 0.052306035 0.014415202 -13.770155 0 272900 -13.770155 -13.770155 0.0067999032 0.007399506 0.015113012 -0.0021128078 -13.770155 0 273000 -13.770155 -13.770155 -0.0050036277 -0.0067508011 -0.0070546563 -0.0012054255 -13.770155 0 273100 -13.770155 -13.770155 -0.00069341124 0.00033438963 0.000480967 -0.0028955904 -13.770155 0 273200 -13.770155 -13.770155 0.00083165979 0.0010440012 0.001041517 0.00040946117 -13.770155 0 273300 -13.770155 -13.770155 4.5045531e-05 -5.4374193e-05 -6.2919358e-05 0.00025243014 -13.770155 0 273400 -13.770155 -13.770155 3.970309e-05 -5.7480309e-05 0.00016150616 1.5083426e-05 -13.770155 0 273500 -13.770155 -13.770155 -8.5008551e-07 -2.0430662e-06 -4.7545466e-07 -3.1735663e-08 -13.770155 0 273600 -13.770155 -13.770155 1.1180036e-07 4.3202155e-08 7.2179796e-08 2.2001912e-07 -13.770155 0 273665 -13.770155 -13.770155 6.9269295e-11 -4.3389416e-10 7.9250435e-10 -1.5080231e-10 -13.770155 0 Loop time of 43.8129 on 1 procs for 1408 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7692950919 -13.7701550087 -13.7701550087 Force two-norm initial, final = 0.125085 2.44003e-11 Force max component initial, final = 0.122702 6.06544e-12 Final line search alpha, max atom move = 0.5 3.03272e-12 Iterations, force evaluations = 1408 2810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.273 | 42.273 | 42.273 | 0.0 | 96.48 Neigh | 0.11387 | 0.11387 | 0.11387 | 0.0 | 0.26 Comm | 0.47787 | 0.47787 | 0.47787 | 0.0 | 1.09 Output | 0.0012381 | 0.0012381 | 0.0012381 | 0.0 | 0.00 Modify | 0.0047007 | 0.0047007 | 0.0047007 | 0.0 | 0.01 Other | | 0.9427 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137020 ave 137020 max 137020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137020 Ave neighs/atom = 1181.21 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 : 273665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273665 -13.778517 -13.778517 -13.466328 0.76095883 -0.29644378 -40.8635 -13.778517 0 273700 -13.779452 -13.779452 -0.65945151 -2.0380453 -0.60108028 0.66077104 -13.779452 0 273800 -13.779539 -13.779539 -0.07639786 -0.51200595 -0.083835741 0.36664811 -13.779539 0 273900 -13.779543 -13.779543 0.015141453 -0.04387388 0.094656913 -0.0053586752 -13.779543 0 274000 -13.779544 -13.779544 -0.069683436 -0.00050061053 -0.17554724 -0.033002459 -13.779544 0 274100 -13.779545 -13.779545 -0.016737288 -0.021216772 0.0015429955 -0.030538087 -13.779545 0 274200 -13.779545 -13.779545 0.0067397557 0.0050387713 0.008030208 0.0071502879 -13.779545 0 274300 -13.779545 -13.779545 5.7772085e-05 0.00039074111 0.00014241073 -0.00035983558 -13.779545 0 274380 -13.779545 -13.779545 8.0799743e-08 -1.8649344e-06 2.5670338e-06 -4.5970021e-07 -13.779545 0 Loop time of 22.6166 on 1 procs for 715 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7785169126 -13.7795445741 -13.7795445741 Force two-norm initial, final = 0.134985 1.85077e-08 Force max component initial, final = 0.132417 8.31429e-09 Final line search alpha, max atom move = 0.5 4.15714e-09 Iterations, force evaluations = 715 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.71 | 21.71 | 21.71 | 0.0 | 95.99 Neigh | 0.1781 | 0.1781 | 0.1781 | 0.0 | 0.79 Comm | 0.20446 | 0.20446 | 0.20446 | 0.0 | 0.90 Output | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.00 Modify | 0.0025449 | 0.0025449 | 0.0025449 | 0.0 | 0.01 Other | | 0.5212 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137116 ave 137116 max 137116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137116 Ave neighs/atom = 1182.03 Neighbor list builds = 50 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274380 -13.788476 -13.788476 -14.219686 -0.28532441 0.098821159 -42.472556 -13.788476 0 274400 -13.789439 -13.789439 3.0978873 -2.0381104 6.9705946 4.3611777 -13.789439 0 274500 -13.789585 -13.789585 0.70853762 1.2678961 0.28104498 0.57667178 -13.789585 0 274600 -13.789598 -13.789598 -0.19736006 0.027246671 -0.63853635 0.019209497 -13.789598 0 274700 -13.789602 -13.789602 -0.07074137 0.37653499 -0.51064856 -0.078110535 -13.789602 0 274800 -13.789608 -13.789608 -0.0003662725 -0.0030403333 0.0017392518 0.00020226398 -13.789608 0 274900 -13.789608 -13.789608 0.011173552 0.022188316 -0.0028029922 0.014135332 -13.789608 0 275000 -13.789608 -13.789608 8.0224579e-05 2.2361251e-05 0.00013646963 8.184285e-05 -13.789608 0 275100 -13.789608 -13.789608 -3.4316833e-05 -3.2327559e-05 -3.7728511e-05 -3.2894429e-05 -13.789608 0 275200 -13.789608 -13.789608 1.8165611e-06 1.5409902e-06 1.3802717e-06 2.5284213e-06 -13.789608 0 275300 -13.789608 -13.789608 -1.7635074e-08 -1.1627969e-08 -2.2593134e-08 -1.868412e-08 -13.789608 0 275372 -13.789608 -13.789608 1.4500101e-09 1.4943097e-09 3.776626e-09 -9.2090532e-10 -13.789608 0 Loop time of 33.5376 on 1 procs for 992 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 = -13.7884759933 -13.7896084934 -13.7896084934 Force two-norm initial, final = 0.140272 1.53958e-11 Force max component initial, final = 0.137555 1.22249e-11 Final line search alpha, max atom move = 1 1.22249e-11 Iterations, force evaluations = 992 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.394 | 32.394 | 32.394 | 0.0 | 96.59 Neigh | 0.12737 | 0.12737 | 0.12737 | 0.0 | 0.38 Comm | 0.3513 | 0.3513 | 0.3513 | 0.0 | 1.05 Output | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.00 Modify | 0.0036092 | 0.0036092 | 0.0036092 | 0.0 | 0.01 Other | | 0.6608 | | | 1.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137124 ave 137124 max 137124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137124 Ave neighs/atom = 1182.1 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 : 275372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275372 -13.798626 -13.798626 -14.190243 -1.7406662 0.79468094 -41.624743 -13.798626 0 275400 -13.799621 -13.799621 2.7008475 4.4704248 3.7324614 -0.10034371 -13.799621 0 275500 -13.799731 -13.799731 -0.02882504 -0.13757951 0.21240589 -0.1613015 -13.799731 0 275600 -13.799733 -13.799733 -0.0046663646 -0.011761951 0.036534882 -0.038772025 -13.799733 0 275700 -13.799733 -13.799733 -0.0018485495 -0.0030183221 -0.0020111816 -0.0005161447 -13.799733 0 275800 -13.799733 -13.799733 0.00067488543 0.00015670223 0.0014581678 0.00040978627 -13.799733 0 275900 -13.799733 -13.799733 4.7838633e-06 1.7606339e-05 -2.0276591e-06 -1.2270898e-06 -13.799733 0 276000 -13.799733 -13.799733 2.7860481e-07 9.7745386e-07 3.7603804e-08 -1.7924323e-07 -13.799733 0 276018 -13.799733 -13.799733 2.7959763e-07 5.0143844e-07 4.7342752e-07 -1.3607308e-07 -13.799733 0 Loop time of 23.7824 on 1 procs for 646 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7986260441 -13.7997325954 -13.7997325954 Force two-norm initial, final = 0.137615 2.28136e-09 Force max component initial, final = 0.134732 1.62199e-09 Final line search alpha, max atom move = 1 1.62199e-09 Iterations, force evaluations = 646 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.907 | 22.907 | 22.907 | 0.0 | 96.32 Neigh | 0.11592 | 0.11592 | 0.11592 | 0.0 | 0.49 Comm | 0.23759 | 0.23759 | 0.23759 | 0.0 | 1.00 Output | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.00 Modify | 0.0022225 | 0.0022225 | 0.0022225 | 0.0 | 0.01 Other | | 0.5188 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137326 ave 137326 max 137326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137326 Ave neighs/atom = 1183.84 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 : 276018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276018 -13.808041 -13.808041 -12.952709 -3.4993559 1.8680866 -37.226858 -13.808041 0 276100 -13.808927 -13.808927 -0.15562998 -0.43500735 -0.0066251307 -0.025257464 -13.808927 0 276200 -13.808932 -13.808932 -0.15509513 -0.4228491 -0.15891002 0.11647373 -13.808932 0 276300 -13.808933 -13.808933 0.01312463 0.07052668 -0.056026578 0.024873788 -13.808933 0 276400 -13.808933 -13.808933 0.034607097 -0.0012491331 0.052970788 0.052099636 -13.808933 0 276500 -13.808933 -13.808933 0.0021365123 0.007790488 0.00059308967 -0.0019740406 -13.808933 0 276600 -13.808933 -13.808933 0.00041375455 0.00027459195 0.00045859036 0.00050808134 -13.808933 0 276700 -13.808933 -13.808933 8.1151423e-05 4.1753039e-05 -1.1761623e-05 0.00021346285 -13.808933 0 276724 -13.808933 -13.808933 -8.3510433e-08 6.390076e-07 -3.8570084e-06 2.9674695e-06 -13.808933 0 Loop time of 22.8691 on 1 procs for 706 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8080412608 -13.8089331668 -13.8089331668 Force two-norm initial, final = 0.123631 3.522e-07 Force max component initial, final = 0.120431 6.35852e-08 Final line search alpha, max atom move = 0.5 3.17926e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.043 | 22.043 | 22.043 | 0.0 | 96.39 Neigh | 0.094484 | 0.094484 | 0.094484 | 0.0 | 0.41 Comm | 0.2295 | 0.2295 | 0.2295 | 0.0 | 1.00 Output | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.00 Modify | 0.0024519 | 0.0024519 | 0.0024519 | 0.0 | 0.01 Other | | 0.4994 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137350 ave 137350 max 137350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137350 Ave neighs/atom = 1184.05 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 : 276724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276724 -13.81544 -13.81544 -10.085765 -5.3922716 3.4833992 -28.348422 -13.81544 0 276800 -13.815931 -13.815931 -0.58279048 -0.91907916 0.043815666 -0.87310796 -13.815931 0 276900 -13.81595 -13.81595 -0.27349005 -0.74732028 0.26438725 -0.33753711 -13.81595 0 277000 -13.815952 -13.815952 0.12178099 -0.090525469 0.31154789 0.14432053 -13.815952 0 277100 -13.815953 -13.815953 -0.43262785 -0.38829017 -0.24440532 -0.66518804 -13.815953 0 277200 -13.815953 -13.815953 -0.0023614069 -0.0022279586 -0.0032825583 -0.0015737038 -13.815953 0 277300 -13.815953 -13.815953 -0.00017964122 -0.00022415304 -1.789508e-05 -0.00029687553 -13.815953 0 277400 -13.815953 -13.815953 -3.7442885e-05 -1.0155685e-05 -5.8269073e-05 -4.3903895e-05 -13.815953 0 277485 -13.815953 -13.815953 -3.1157416e-08 -5.5485995e-08 -7.5432558e-08 3.7446304e-08 -13.815953 0 Loop time of 30.6018 on 1 procs for 761 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 = -13.8154404075 -13.8159534988 -13.8159534988 Force two-norm initial, final = 0.0959205 5.18251e-10 Force max component initial, final = 0.0916652 2.43811e-10 Final line search alpha, max atom move = 1 2.43811e-10 Iterations, force evaluations = 761 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.509 | 29.509 | 29.509 | 0.0 | 96.43 Neigh | 0.18456 | 0.18456 | 0.18456 | 0.0 | 0.60 Comm | 0.32598 | 0.32598 | 0.32598 | 0.0 | 1.07 Output | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.00 Modify | 0.018014 | 0.018014 | 0.018014 | 0.0 | 0.06 Other | | 0.5634 | | | 1.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137382 ave 137382 max 137382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137382 Ave neighs/atom = 1184.33 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 : 277485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277485 -13.81954 -13.81954 -5.5553623 -6.9552992 5.4422609 -15.153049 -13.81954 0 277500 -13.819658 -13.819658 0.4518297 0.61784643 0.40758024 0.33006243 -13.819658 0 277600 -13.819684 -13.819684 0.03627476 0.060190644 0.015065713 0.033567924 -13.819684 0 277700 -13.819684 -13.819684 0.0039622755 0.010709592 0.010349849 -0.0091726145 -13.819684 0 277800 -13.819684 -13.819684 -0.0070254863 -0.0055304766 -0.0045853171 -0.010960665 -13.819684 0 277900 -13.819684 -13.819684 0.00070319393 0.00056644494 0.00074579801 0.00079733885 -13.819684 0 278000 -13.819684 -13.819684 -0.00047409715 -0.0012274284 -0.00085564018 0.00066077717 -13.819684 0 278020 -13.819684 -13.819684 1.0645478e-05 -2.5327436e-05 0.0001712705 -0.00011400663 -13.819684 0 Loop time of 21.9987 on 1 procs for 535 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8195395145 -13.8196843073 -13.8196843073 Force two-norm initial, final = 0.0576332 8.39057e-07 Force max component initial, final = 0.0489807 5.53441e-07 Final line search alpha, max atom move = 1 5.53441e-07 Iterations, force evaluations = 535 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.186 | 21.186 | 21.186 | 0.0 | 96.31 Neigh | 0.058922 | 0.058922 | 0.058922 | 0.0 | 0.27 Comm | 0.26639 | 0.26639 | 0.26639 | 0.0 | 1.21 Output | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.00 Modify | 0.0019419 | 0.0019419 | 0.0019419 | 0.0 | 0.01 Other | | 0.4845 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137462 ave 137462 max 137462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137462 Ave neighs/atom = 1185.02 Neighbor list builds = 13 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 : 278020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278020 -13.819757 -13.819757 -0.24449735 -7.9504507 7.2803511 -0.063392461 -13.819757 0 278100 -13.819761 -13.819761 -0.00048638918 -0.00097029997 -0.00063886063 0.00014999306 -13.819761 0 278200 -13.819761 -13.819761 3.2831753e-05 7.1321299e-06 5.2229942e-05 3.9133186e-05 -13.819761 0 278283 -13.819761 -13.819761 -1.7382239e-06 -3.6199718e-07 4.1160257e-06 -8.9687001e-06 -13.819761 0 Loop time of 11.5715 on 1 procs for 263 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 = -13.8197568972 -13.8197611854 -13.8197611854 Force two-norm initial, final = 0.0348403 3.68014e-08 Force max component initial, final = 0.0256944 2.8985e-08 Final line search alpha, max atom move = 1 2.8985e-08 Iterations, force evaluations = 263 525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.225 | 11.225 | 11.225 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12691 | 0.12691 | 0.12691 | 0.0 | 1.10 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.01 Other | | 0.2181 | | | 1.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137550 ave 137550 max 137550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137550 Ave neighs/atom = 1185.78 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278283 -13.816667 -13.816667 4.6034103 -8.1407757 8.4839726 13.467034 -13.816667 0 278300 -13.816759 -13.816759 -2.0328799 -2.71629 0.039615992 -3.4219656 -13.816759 0 278400 -13.816775 -13.816775 0.046958633 0.17750712 0.026132976 -0.062764192 -13.816775 0 278500 -13.816775 -13.816775 0.055456685 0.051748687 0.092709216 0.021912152 -13.816775 0 278600 -13.816775 -13.816775 -0.00045951551 -0.011515931 0.0083116194 0.001825765 -13.816775 0 278700 -13.816775 -13.816775 0.0052007213 0.0050942079 0.010245089 0.00026286661 -13.816775 0 278800 -13.816775 -13.816775 -0.0008779568 -0.005700512 -0.006126737 0.0091933786 -13.816775 0 278900 -13.816775 -13.816775 -0.00011531268 0.00010287984 -0.00011606867 -0.0003327492 -13.816775 0 278942 -13.816775 -13.816775 -1.6444751e-05 3.1794626e-05 0.00010456693 -0.00018569581 -13.816775 0 Loop time of 19.8857 on 1 procs for 659 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 = -13.8166672414 -13.8167754717 -13.8167754717 Force two-norm initial, final = 0.0585112 7.19256e-07 Force max component initial, final = 0.0435227 6.00102e-07 Final line search alpha, max atom move = 1 6.00102e-07 Iterations, force evaluations = 659 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.215 | 19.215 | 19.215 | 0.0 | 96.63 Neigh | 0.062527 | 0.062527 | 0.062527 | 0.0 | 0.31 Comm | 0.20605 | 0.20605 | 0.20605 | 0.0 | 1.04 Output | 0.016268 | 0.016268 | 0.016268 | 0.0 | 0.08 Modify | 0.0039043 | 0.0039043 | 0.0039043 | 0.0 | 0.02 Other | | 0.3823 | | | 1.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137608 ave 137608 max 137608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137608 Ave neighs/atom = 1186.28 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 : 278942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278942 -13.811665 -13.811665 7.8392995 1.6145797 0.12137831 21.781941 -13.811665 0 279000 -13.811906 -13.811906 -0.39943224 -0.31224583 -1.0328128 0.14676192 -13.811906 0 279100 -13.811926 -13.811926 -0.10272145 -0.15016239 -0.17892139 0.020919436 -13.811926 0 279200 -13.811927 -13.811927 0.053074374 0.034137049 0.12906807 -0.0039819958 -13.811927 0 279300 -13.811927 -13.811927 -0.00016279646 -0.0029453721 0.00086063056 0.0015963522 -13.811927 0 279400 -13.811927 -13.811927 -0.010783305 -0.017383792 0.0057565144 -0.020722638 -13.811927 0 279500 -13.811927 -13.811927 -0.00065150475 -0.00076977657 -0.0019467369 0.0007619992 -13.811927 0 279600 -13.811927 -13.811927 4.9092922e-05 -6.6223878e-06 9.0078927e-05 6.3822226e-05 -13.811927 0 279674 -13.811927 -13.811927 -2.5329269e-08 7.6491893e-07 4.5729649e-07 -1.2982032e-06 -13.811927 0 Loop time of 22.9708 on 1 procs for 732 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8116652454 -13.8119267409 -13.8119267409 Force two-norm initial, final = 0.0721575 8.55305e-09 Force max component initial, final = 0.0704046 4.19588e-09 Final line search alpha, max atom move = 0.5 2.09794e-09 Iterations, force evaluations = 732 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.328 | 22.328 | 22.328 | 0.0 | 97.20 Neigh | 0.037492 | 0.037492 | 0.037492 | 0.0 | 0.16 Comm | 0.16917 | 0.16917 | 0.16917 | 0.0 | 0.74 Output | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.00 Modify | 0.0022626 | 0.0022626 | 0.0022626 | 0.0 | 0.01 Other | | 0.4335 | | | 1.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137443 ave 137443 max 137443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137443 Ave neighs/atom = 1184.85 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 : 279674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279674 -13.806019 -13.806019 8.9507819 -6.8545625 7.7734725 25.933436 -13.806019 0 279700 -13.806346 -13.806346 -0.995629 -0.44214714 -0.45411873 -2.0906211 -13.806346 0 279800 -13.806374 -13.806374 -0.10074697 0.17072923 -0.29352179 -0.17944835 -13.806374 0 279900 -13.806378 -13.806378 -0.12282246 -0.29846725 -0.21826031 0.14826019 -13.806378 0 280000 -13.806379 -13.806379 -0.12273098 -0.1863301 0.079637497 -0.26150035 -13.806379 0 280100 -13.806382 -13.806382 0.10714083 0.13977937 0.09321626 0.088426878 -13.806382 0 280200 -13.806382 -13.806382 -0.00068140114 -0.0012763168 0.00011995391 -0.0008878405 -13.806382 0 280248 -13.806382 -13.806382 0.0014153932 0.0020743385 0.00056522157 0.0016066195 -13.806382 0 Loop time of 15.6228 on 1 procs for 574 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 = -13.8060191093 -13.8063819153 -13.8063819153 Force two-norm initial, final = 0.0919903 8.82814e-06 Force max component initial, final = 0.0838432 6.70946e-06 Final line search alpha, max atom move = 1 6.70946e-06 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.134 | 15.134 | 15.134 | 0.0 | 96.87 Neigh | 0.11213 | 0.11213 | 0.11213 | 0.0 | 0.72 Comm | 0.12504 | 0.12504 | 0.12504 | 0.0 | 0.80 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.00 Modify | 0.0017388 | 0.0017388 | 0.0017388 | 0.0 | 0.01 Other | | 0.2494 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137395 ave 137395 max 137395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137395 Ave neighs/atom = 1184.44 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 : 280248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280248 -13.799937 -13.799937 9.8649079 -6.1803246 7.2543305 28.520718 -13.799937 0 280300 -13.800353 -13.800353 -0.031028418 0.14316035 0.061357393 -0.297603 -13.800353 0 280400 -13.800364 -13.800364 0.10340044 0.1380808 -0.073778844 0.24589937 -13.800364 0 280500 -13.800365 -13.800365 0.046143339 0.10011012 0.23208473 -0.19376484 -13.800365 0 280600 -13.800365 -13.800365 -0.043216782 -0.0079768628 -0.13776953 0.016096049 -13.800365 0 280700 -13.800366 -13.800366 0.034061096 0.057005977 0.070314167 -0.025136856 -13.800366 0 280800 -13.800366 -13.800366 -0.00078027199 -0.010679909 -0.01592194 0.024261033 -13.800366 0 280900 -13.800366 -13.800366 -0.0013401956 0.00025280622 0.0010208437 -0.0052942367 -13.800366 0 281000 -13.800366 -13.800366 0.00024531076 0.00014836562 0.00035948239 0.00022808427 -13.800366 0 281100 -13.800366 -13.800366 0.0001236018 7.0199013e-05 0.00018620421 0.00011440219 -13.800366 0 281200 -13.800366 -13.800366 6.9898575e-05 0.00013578409 7.5193938e-06 6.6392241e-05 -13.800366 0 281300 -13.800366 -13.800366 3.9629675e-05 3.7541376e-06 7.9615209e-05 3.5519679e-05 -13.800366 0 281303 -13.800366 -13.800366 1.9621555e-06 8.5715265e-06 -5.7779244e-06 3.0928646e-06 -13.800366 0 Loop time of 31.8101 on 1 procs for 1055 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.79993715 -13.800365565 -13.800365565 Force two-norm initial, final = 0.0991314 6.72724e-08 Force max component initial, final = 0.0922334 2.77322e-08 Final line search alpha, max atom move = 0.5 1.38661e-08 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.659 | 30.659 | 30.659 | 0.0 | 96.38 Neigh | 0.049604 | 0.049604 | 0.049604 | 0.0 | 0.16 Comm | 0.37557 | 0.37557 | 0.37557 | 0.0 | 1.18 Output | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.00 Modify | 0.016276 | 0.016276 | 0.016276 | 0.0 | 0.05 Other | | 0.7085 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137292 ave 137292 max 137292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137292 Ave neighs/atom = 1183.55 Neighbor list builds = 21 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 : 281303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281303 -13.79423 -13.79423 9.5183896 -5.29038 6.2852321 27.560317 -13.79423 0 281400 -13.794616 -13.794616 -0.057817143 -0.84178313 -2.1915322 2.8598639 -13.794616 0 281500 -13.794623 -13.794623 0.10505549 0.11731487 0.085759811 0.11209179 -13.794623 0 281600 -13.794624 -13.794624 -0.084021904 -0.11027196 -0.033088736 -0.10870502 -13.794624 0 281700 -13.794624 -13.794624 0.0013717456 -0.060314677 0.036439587 0.027990327 -13.794624 0 281800 -13.794624 -13.794624 -0.0091654296 0.0039167559 -0.0054222152 -0.025990829 -13.794624 0 281900 -13.794624 -13.794624 0.014145498 0.0089839327 0.021145965 0.012306597 -13.794624 0 282000 -13.794624 -13.794624 0.0076801012 0.0068531158 -0.008894972 0.02508216 -13.794624 0 282100 -13.794624 -13.794624 -0.00065868818 -0.0010213558 -0.0005975382 -0.00035717052 -13.794624 0 282200 -13.794624 -13.794624 0.00012187788 0.0004131904 0.00079888775 -0.0008464445 -13.794624 0 282225 -13.794624 -13.794624 -0.00019843469 -0.00029825799 -0.00018594479 -0.0001111013 -13.794624 0 Loop time of 25.9723 on 1 procs for 922 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 = -13.7942299864 -13.7946236702 -13.7946236702 Force two-norm initial, final = 0.0948335 1.41873e-06 Force max component initial, final = 0.0891552 9.6524e-07 Final line search alpha, max atom move = 1 9.6524e-07 Iterations, force evaluations = 922 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.223 | 25.223 | 25.223 | 0.0 | 97.11 Neigh | 0.10287 | 0.10287 | 0.10287 | 0.0 | 0.40 Comm | 0.22935 | 0.22935 | 0.22935 | 0.0 | 0.88 Output | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.00 Modify | 0.002501 | 0.002501 | 0.002501 | 0.0 | 0.01 Other | | 0.4144 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137252 ave 137252 max 137252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137252 Ave neighs/atom = 1183.21 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 : 282225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282225 -13.789303 -13.789303 8.3642385 -4.3411292 5.1747102 24.259135 -13.789303 0 282300 -13.789602 -13.789602 -0.97664149 -1.2421219 -0.83910526 -0.84869732 -13.789602 0 282400 -13.789605 -13.789605 0.016096802 0.033208609 -0.088403016 0.10348481 -13.789605 0 282500 -13.789606 -13.789606 0.041778623 0.055526105 0.16091821 -0.091108447 -13.789606 0 282600 -13.789606 -13.789606 0.060443364 0.077979848 0.092139856 0.011210389 -13.789606 0 282700 -13.789606 -13.789606 0.034476654 0.014295142 0.031677708 0.05745711 -13.789606 0 282800 -13.789606 -13.789606 0.0062601625 0.015628372 0.00416678 -0.0010146647 -13.789606 0 282900 -13.789606 -13.789606 0.00039751888 -0.0013279961 0.0015655159 0.00095503684 -13.789606 0 283000 -13.789606 -13.789606 -5.9516798e-05 2.4703152e-05 -0.0001936312 -9.6223479e-06 -13.789606 0 283100 -13.789606 -13.789606 2.1555053e-05 -0.00011598145 0.00020493437 -2.4287763e-05 -13.789606 0 283200 -13.789606 -13.789606 4.8085403e-05 7.9999249e-05 -6.4667845e-05 0.00012892481 -13.789606 0 283282 -13.789606 -13.789606 -5.024665e-08 -6.1647937e-08 -6.8491833e-08 -2.0600182e-08 -13.789606 0 Loop time of 27.0977 on 1 procs for 1057 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7893027209 -13.7896059986 -13.7896059986 Force two-norm initial, final = 0.0830501 2.30934e-08 Force max component initial, final = 0.0785003 4.53208e-09 Final line search alpha, max atom move = 0.5 2.26604e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.278 | 26.278 | 26.278 | 0.0 | 96.98 Neigh | 0.092925 | 0.092925 | 0.092925 | 0.0 | 0.34 Comm | 0.26907 | 0.26907 | 0.26907 | 0.0 | 0.99 Output | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.00 Modify | 0.0027757 | 0.0027757 | 0.0027757 | 0.0 | 0.01 Other | | 0.4542 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137196 ave 137196 max 137196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137196 Ave neighs/atom = 1182.72 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 : 283282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283282 -13.785354 -13.785354 6.7378997 -3.378121 3.9744607 19.617359 -13.785354 0 283300 -13.785524 -13.785524 0.39699268 0.37176492 0.41755178 0.40166133 -13.785524 0 283400 -13.785548 -13.785548 0.35144844 0.28357933 0.91585499 -0.145089 -13.785548 0 283500 -13.785551 -13.785551 0.32392396 0.37260543 0.096244973 0.50292147 -13.785551 0 283600 -13.785552 -13.785552 0.091776966 -0.046156875 0.087760682 0.23372709 -13.785552 0 283700 -13.785553 -13.785553 -0.022070452 -0.021088605 -0.02075151 -0.024371242 -13.785553 0 283800 -13.785553 -13.785553 0.0015681887 0.0020300147 0.0024479632 0.00022658823 -13.785553 0 283900 -13.785553 -13.785553 -0.0029251234 -0.0035407689 -0.0018080083 -0.0034265931 -13.785553 0 284000 -13.785553 -13.785553 0.00010561654 0.00018172768 0.00016333871 -2.8216757e-05 -13.785553 0 284100 -13.785553 -13.785553 1.7930572e-05 -4.6820427e-06 -6.8714479e-06 6.5345207e-05 -13.785553 0 284200 -13.785553 -13.785553 -5.2946751e-07 -7.6418736e-07 -5.9702678e-07 -2.2718838e-07 -13.785553 0 284212 -13.785553 -13.785553 4.6791188e-07 1.6772883e-06 1.558827e-06 -1.8323796e-06 -13.785553 0 Loop time of 26.2163 on 1 procs for 930 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 = -13.7853536569 -13.7855527953 -13.7855527953 Force two-norm initial, final = 0.0669546 9.50439e-09 Force max component initial, final = 0.0634975 5.93092e-09 Final line search alpha, max atom move = 1 5.93092e-09 Iterations, force evaluations = 930 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.575 | 25.575 | 25.575 | 0.0 | 97.55 Neigh | 0.033327 | 0.033327 | 0.033327 | 0.0 | 0.13 Comm | 0.19401 | 0.19401 | 0.19401 | 0.0 | 0.74 Output | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.00 Modify | 0.0024545 | 0.0024545 | 0.0024545 | 0.0 | 0.01 Other | | 0.4112 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137148 ave 137148 max 137148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137148 Ave neighs/atom = 1182.31 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 : 284212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284212 -13.782477 -13.782477 4.9184491 -2.3814447 2.8134552 14.323337 -13.782477 0 284300 -13.782582 -13.782582 0.22272813 0.35534201 0.05999317 0.2528492 -13.782582 0 284400 -13.782584 -13.782584 0.0080122541 0.0061842423 0.0085083566 0.0093441634 -13.782584 0 284500 -13.782584 -13.782584 0.0012448791 0.0024410623 0.0014532017 -0.0001596268 -13.782584 0 284600 -13.782584 -13.782584 0.001095812 0.0025518706 0.0023931987 -0.0016576333 -13.782584 0 284644 -13.782584 -13.782584 0.0012543429 0.00041374456 0.0024809644 0.00086831981 -13.782584 0 Loop time of 13.5136 on 1 procs for 432 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 = -13.7824765249 -13.7825837578 -13.7825837578 Force two-norm initial, final = 0.0487893 8.68898e-06 Force max component initial, final = 0.0463724 8.03346e-06 Final line search alpha, max atom move = 1 8.03346e-06 Iterations, force evaluations = 432 861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.112 | 13.112 | 13.112 | 0.0 | 97.03 Neigh | 0.018073 | 0.018073 | 0.018073 | 0.0 | 0.13 Comm | 0.15631 | 0.15631 | 0.15631 | 0.0 | 1.16 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.00 Modify | 0.0016856 | 0.0016856 | 0.0016856 | 0.0 | 0.01 Other | | 0.2256 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137116 ave 137116 max 137116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137116 Ave neighs/atom = 1182.03 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 : 284644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284644 -13.780712 -13.780712 3.0095711 -1.5019946 1.6837688 8.8469392 -13.780712 0 284700 -13.780752 -13.780752 -0.044506229 -0.090717802 -0.046290511 0.0034896243 -13.780752 0 284800 -13.780753 -13.780753 0.060928916 0.062172968 0.033717723 0.086896056 -13.780753 0 284900 -13.780753 -13.780753 0.0067376814 0.011875856 -0.011989531 0.020326719 -13.780753 0 285000 -13.780753 -13.780753 0.00086710026 -0.012672286 0.0051276544 0.010145933 -13.780753 0 285100 -13.780753 -13.780753 -0.00052344828 -0.00013971783 -0.00013436918 -0.0012962578 -13.780753 0 285200 -13.780753 -13.780753 -2.1676642e-06 -8.6193174e-06 9.0206266e-08 2.0261185e-06 -13.780753 0 285296 -13.780753 -13.780753 -1.7499177e-07 -8.8258851e-07 -1.3911787e-06 1.7487919e-06 -13.780753 0 Loop time of 14.7056 on 1 procs for 652 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 = -13.7807121761 -13.7807530637 -13.7807530637 Force two-norm initial, final = 0.0301115 7.92214e-09 Force max component initial, final = 0.0286473 5.66271e-09 Final line search alpha, max atom move = 1 5.66271e-09 Iterations, force evaluations = 652 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.33 | 14.33 | 14.33 | 0.0 | 97.45 Neigh | 0.022093 | 0.022093 | 0.022093 | 0.0 | 0.15 Comm | 0.099271 | 0.099271 | 0.099271 | 0.0 | 0.68 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.00 Modify | 0.0027895 | 0.0027895 | 0.0027895 | 0.0 | 0.02 Other | | 0.2506 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137156 ave 137156 max 137156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137156 Ave neighs/atom = 1182.38 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 : 285296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285296 -13.780076 -13.780076 1.1176144 -0.49255864 0.61999407 3.2254078 -13.780076 0 285300 -13.780077 -13.780077 -1.1250302 -2.1279031 -2.3060295 1.0588418 -13.780077 0 285400 -13.780081 -13.780081 -0.05010606 -0.031341174 -0.066531989 -0.052445018 -13.780081 0 285500 -13.780081 -13.780081 0.0053167939 -0.018482087 0.0099139669 0.024518501 -13.780081 0 285600 -13.780081 -13.780081 0.0035816466 0.00781707 0.0032014509 -0.00027358128 -13.780081 0 285700 -13.780081 -13.780081 0.00042706915 0.00041473419 0.00046631281 0.00040016045 -13.780081 0 285800 -13.780081 -13.780081 8.0249041e-05 2.3333902e-05 0.0001328405 8.4572725e-05 -13.780081 0 285900 -13.780081 -13.780081 2.8957556e-05 0.00013003973 -6.6792505e-05 2.3625439e-05 -13.780081 0 286000 -13.780081 -13.780081 0.00015266831 0.0003189098 -0.00029232431 0.00043141946 -13.780081 0 286002 -13.780081 -13.780081 -7.6335011e-08 -3.8566594e-07 6.7316285e-07 -5.1650194e-07 -13.780081 0 Loop time of 19.0584 on 1 procs for 706 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7800758571 -13.7800813787 -13.7800813787 Force two-norm initial, final = 0.0109544 2.846e-07 Force max component initial, final = 0.0104453 8.29718e-08 Final line search alpha, max atom move = 0.5 4.14859e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.654 | 18.654 | 18.654 | 0.0 | 97.88 Neigh | 0.008601 | 0.008601 | 0.008601 | 0.0 | 0.05 Comm | 0.14093 | 0.14093 | 0.14093 | 0.0 | 0.74 Output | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.00 Modify | 0.0014834 | 0.0014834 | 0.0014834 | 0.0 | 0.01 Other | | 0.2526 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137035 ave 137035 max 137035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137035 Ave neighs/atom = 1181.34 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286002 -13.780572 -13.780572 -0.78070788 0.3888288 -0.4112023 -2.3197501 -13.780572 0 286100 -13.780574 -13.780574 -0.10030443 -0.12634356 -0.11000403 -0.064565689 -13.780574 0 286200 -13.780575 -13.780575 -0.0078335149 -0.044011677 -0.010999753 0.031510885 -13.780575 0 286300 -13.780575 -13.780575 0.01054424 0.011622149 -0.0006979298 0.020708501 -13.780575 0 286400 -13.780575 -13.780575 0.00073912178 0.011722799 -0.0042989081 -0.0052065254 -13.780575 0 286500 -13.780575 -13.780575 0.00014937751 0.00035441691 0.0002387854 -0.00014506977 -13.780575 0 286600 -13.780575 -13.780575 2.3008171e-05 2.1042195e-05 6.2824575e-05 -1.4842256e-05 -13.780575 0 286700 -13.780575 -13.780575 3.9160082e-07 -5.5338988e-06 8.96371e-06 -2.2550087e-06 -13.780575 0 286708 -13.780575 -13.780575 3.235572e-09 -1.780106e-08 4.2207436e-08 -1.4699659e-08 -13.780575 0 Loop time of 17.3471 on 1 procs for 706 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7805716721 -13.7805745667 -13.7805745667 Force two-norm initial, final = 0.00787488 4.26198e-09 Force max component initial, final = 0.00751268 8.03206e-10 Final line search alpha, max atom move = 0.5 4.01603e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.939 | 16.939 | 16.939 | 0.0 | 97.65 Neigh | 0.0044611 | 0.0044611 | 0.0044611 | 0.0 | 0.03 Comm | 0.10116 | 0.10116 | 0.10116 | 0.0 | 0.58 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.0015726 | 0.0015726 | 0.0015726 | 0.0 | 0.01 Other | | 0.3005 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137098 ave 137098 max 137098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137098 Ave neighs/atom = 1181.88 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286708 -13.782195 -13.782195 -2.5815732 1.3231706 -1.441139 -7.6267514 -13.782195 0 286800 -13.782228 -13.782228 -0.0092082197 -0.0095911772 -0.0088914037 -0.0091420781 -13.782228 0 286900 -13.782228 -13.782228 -0.015097354 -0.0083744845 -0.031082933 -0.0058346449 -13.782228 0 287000 -13.782228 -13.782228 -0.0031250923 -0.0040869256 -0.00040620792 -0.0048821434 -13.782228 0 287100 -13.782228 -13.782228 0.00022203073 0.00017392195 0.00018334942 0.00030882081 -13.782228 0 287200 -13.782228 -13.782228 -2.9525034e-05 7.7398017e-05 6.2475502e-05 -0.00022844862 -13.782228 0 287300 -13.782228 -13.782228 -2.7450335e-05 -4.7559438e-05 -4.5654013e-05 1.0862445e-05 -13.782228 0 287400 -13.782228 -13.782228 9.8407592e-06 7.7620486e-06 8.1467522e-06 1.3613477e-05 -13.782228 0 287422 -13.782228 -13.782228 2.6643015e-09 6.6248251e-07 -2.7407329e-07 -3.8041632e-07 -13.782228 0 Loop time of 18.7392 on 1 procs for 714 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7821954798 -13.7822277564 -13.7822277564 Force two-norm initial, final = 0.0259729 4.69633e-09 Force max component initial, final = 0.0246991 2.1452e-09 Final line search alpha, max atom move = 0.5 1.0726e-09 Iterations, force evaluations = 714 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.312 | 18.312 | 18.312 | 0.0 | 97.72 Neigh | 0.036079 | 0.036079 | 0.036079 | 0.0 | 0.19 Comm | 0.090492 | 0.090492 | 0.090492 | 0.0 | 0.48 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.0015254 | 0.0015254 | 0.0015254 | 0.0 | 0.01 Other | | 0.2983 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137050 ave 137050 max 137050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137050 Ave neighs/atom = 1181.47 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 : 287422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287422 -13.784933 -13.784933 -4.2906873 2.1876607 -2.4362335 -12.623489 -13.784933 0 287500 -13.785023 -13.785023 0.14978086 -0.13428711 -0.3124241 0.89605379 -13.785023 0 287600 -13.785024 -13.785024 -0.15632526 -0.18762352 -0.16381425 -0.11753801 -13.785024 0 287700 -13.785024 -13.785024 -0.000920201 0.030353287 0.018885778 -0.051999668 -13.785024 0 287800 -13.785024 -13.785024 0.0075099711 0.005980886 0.013187614 0.0033614134 -13.785024 0 287900 -13.785024 -13.785024 -0.0007755978 -0.00026674963 -0.0022287878 0.00016874401 -13.785024 0 288000 -13.785024 -13.785024 -6.004518e-05 -2.3103567e-05 0.00013954761 -0.00029657958 -13.785024 0 288100 -13.785024 -13.785024 2.7966382e-05 3.6116156e-05 1.4924681e-05 3.285831e-05 -13.785024 0 288194 -13.785024 -13.785024 -1.5431529e-07 -1.2696428e-06 3.8351046e-07 4.2318642e-07 -13.785024 0 Loop time of 19.9904 on 1 procs for 772 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7849329439 -13.7850237857 -13.7850237857 Force two-norm initial, final = 0.0430246 4.61426e-09 Force max component initial, final = 0.040877 4.11054e-09 Final line search alpha, max atom move = 1 4.11054e-09 Iterations, force evaluations = 772 1541 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.447 | 19.447 | 19.447 | 0.0 | 97.28 Neigh | 0.034521 | 0.034521 | 0.034521 | 0.0 | 0.17 Comm | 0.16323 | 0.16323 | 0.16323 | 0.0 | 0.82 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.00 Modify | 0.001771 | 0.001771 | 0.001771 | 0.0 | 0.01 Other | | 0.3435 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137090 ave 137090 max 137090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137090 Ave neighs/atom = 1181.81 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 : 288194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288194 -13.788744 -13.788744 -5.9059331 2.9567232 -3.4007318 -17.273791 -13.788744 0 288200 -13.788859 -13.788859 -3.0125551 -2.6054835 -2.3192035 -4.1129783 -13.788859 0 288300 -13.788917 -13.788917 -0.014720565 -0.010273006 -0.012848675 -0.021040014 -13.788917 0 288400 -13.788917 -13.788917 0.0030095246 0.0032935861 0.0035467173 0.0021882705 -13.788917 0 288500 -13.788917 -13.788917 -0.0035153371 -0.0094310292 -0.0057421502 0.0046271683 -13.788917 0 288600 -13.788917 -13.788917 0.00057501343 0.0008832142 0.00090131593 -5.9489845e-05 -13.788917 0 288700 -13.788917 -13.788917 7.6126585e-05 0.0002348573 0.00013968983 -0.00014616737 -13.788917 0 288736 -13.788917 -13.788917 2.6574962e-06 4.216041e-06 1.4341567e-06 2.3222908e-06 -13.788917 0 Loop time of 14.1963 on 1 procs for 542 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 = -13.7887443168 -13.7889172116 -13.7889172116 Force two-norm initial, final = 0.0588897 2.49306e-08 Force max component initial, final = 0.0559266 1.36464e-08 Final line search alpha, max atom move = 1 1.36464e-08 Iterations, force evaluations = 542 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.78 | 13.78 | 13.78 | 0.0 | 97.07 Neigh | 0.11577 | 0.11577 | 0.11577 | 0.0 | 0.82 Comm | 0.071559 | 0.071559 | 0.071559 | 0.0 | 0.50 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.0011365 | 0.0011365 | 0.0011365 | 0.0 | 0.01 Other | | 0.2275 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137034 ave 137034 max 137034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137034 Ave neighs/atom = 1181.33 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 : 288736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288736 -13.793534 -13.793534 -7.3001925 3.7547101 -4.3913203 -21.263967 -13.793534 0 288800 -13.793797 -13.793797 -0.073666621 -0.1216376 0.093034762 -0.19239703 -13.793797 0 288900 -13.793801 -13.793801 -0.011836815 -0.0013063244 -0.010010898 -0.024193223 -13.793801 0 289000 -13.793801 -13.793801 0.012347309 0.010201114 0.014630863 0.012209951 -13.793801 0 289100 -13.793801 -13.793801 -0.00019680367 0.018646068 -0.016303146 -0.0029333332 -13.793801 0 289200 -13.793801 -13.793801 -0.0024947034 -0.0040194759 -0.00011511868 -0.0033495157 -13.793801 0 289300 -13.793801 -13.793801 -0.00053188188 -0.0011420708 1.1950481e-05 -0.00046552536 -13.793801 0 289400 -13.793801 -13.793801 0.00050894572 0.0011236562 -0.00076432142 0.0011675024 -13.793801 0 289446 -13.793801 -13.793801 3.7896202e-05 -0.00013200998 0.00015344078 9.2257804e-05 -13.793801 0 Loop time of 16.9691 on 1 procs for 710 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7935340922 -13.7938010172 -13.7938010172 Force two-norm initial, final = 0.0726769 1.02541e-06 Force max component initial, final = 0.0688303 4.96566e-07 Final line search alpha, max atom move = 0.5 2.48283e-07 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.47 | 16.47 | 16.47 | 0.0 | 97.06 Neigh | 0.064555 | 0.064555 | 0.064555 | 0.0 | 0.38 Comm | 0.14504 | 0.14504 | 0.14504 | 0.0 | 0.85 Output | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.00 Modify | 0.0015912 | 0.0015912 | 0.0015912 | 0.0 | 0.01 Other | | 0.2874 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137018 ave 137018 max 137018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137018 Ave neighs/atom = 1181.19 Neighbor list builds = 27 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289446 -13.799105 -13.799105 -8.3467547 4.4881324 -5.3513788 -24.177018 -13.799105 0 289500 -13.799446 -13.799446 -0.078289223 -0.14945142 -0.21720883 0.13179258 -13.799446 0 289600 -13.799456 -13.799456 0.022353586 -0.032726558 -0.037128737 0.13691605 -13.799456 0 289700 -13.799456 -13.799456 -0.094797985 -0.021124266 -0.0098042525 -0.25346544 -13.799456 0 289800 -13.799457 -13.799457 -0.11421722 0.00024107167 -0.29386108 -0.04903165 -13.799457 0 289900 -13.799457 -13.799457 0.012732649 0.010944463 1.55775e-05 0.027237907 -13.799457 0 290000 -13.799457 -13.799457 -0.00073729146 -0.0038642529 0.00085456511 0.00079781346 -13.799457 0 290100 -13.799457 -13.799457 -0.00016745255 -0.0024091082 0.003423074 -0.0015163235 -13.799457 0 290162 -13.799457 -13.799457 5.5574603e-07 -7.9381211e-06 -1.5161478e-05 2.4766837e-05 -13.799457 0 Loop time of 17.6845 on 1 procs for 716 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7991052298 -13.799456932 -13.799456932 Force two-norm initial, final = 0.0829859 5.66393e-07 Force max component initial, final = 0.0782386 1.37606e-07 Final line search alpha, max atom move = 0.5 6.88032e-08 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.091 | 17.091 | 17.091 | 0.0 | 96.64 Neigh | 0.07364 | 0.07364 | 0.07364 | 0.0 | 0.42 Comm | 0.18576 | 0.18576 | 0.18576 | 0.0 | 1.05 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.001929 | 0.001929 | 0.001929 | 0.0 | 0.01 Other | | 0.3318 | | | 1.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137258 ave 137258 max 137258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137258 Ave neighs/atom = 1183.26 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 : 290162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290162 -13.805082 -13.805082 -8.7104617 5.2724597 -6.1546802 -25.249164 -13.805082 0 290200 -13.805435 -13.805435 -2.3571423 -4.0623611 -2.666799 -0.34226668 -13.805435 0 290300 -13.805473 -13.805473 0.49837388 0.29278173 1.3857739 -0.18343402 -13.805473 0 290400 -13.805475 -13.805475 -0.0092129897 -0.017713685 -0.002269162 -0.0076561223 -13.805475 0 290500 -13.805475 -13.805475 -0.0014864413 -0.00056108171 0.00084805869 -0.0047463008 -13.805475 0 290566 -13.805475 -13.805475 0.00025581298 0.00028486059 0.00027488744 0.0002076909 -13.805475 0 Loop time of 10.4596 on 1 procs for 404 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 = -13.8050823394 -13.8054749652 -13.8054749652 Force two-norm initial, final = 0.0874262 1.86774e-06 Force max component initial, final = 0.0816834 9.21133e-07 Final line search alpha, max atom move = 1 9.21133e-07 Iterations, force evaluations = 404 807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.041 | 10.041 | 10.041 | 0.0 | 96.00 Neigh | 0.099186 | 0.099186 | 0.099186 | 0.0 | 0.95 Comm | 0.089303 | 0.089303 | 0.089303 | 0.0 | 0.85 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.01 Other | | 0.2289 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137293 ave 137293 max 137293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137293 Ave neighs/atom = 1183.56 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 : 290566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290566 -13.810811 -13.810811 -8.2041577 5.8906518 -6.7658797 -23.737245 -13.810811 0 290600 -13.811114 -13.811114 1.6069862 4.1051177 0.58309415 0.13274678 -13.811114 0 290700 -13.811151 -13.811151 1.0470337 0.86829968 1.1793255 1.0934761 -13.811151 0 290800 -13.811159 -13.811159 0.29886246 0.42992243 -0.026650947 0.4933159 -13.811159 0 290900 -13.81116 -13.81116 0.093047087 0.15625015 0.20501982 -0.082128706 -13.81116 0 291000 -13.811162 -13.811162 -0.021773344 -0.06979934 -0.081263021 0.085742328 -13.811162 0 291100 -13.811162 -13.811162 -0.0012471934 -0.0025817984 -0.002089474 0.0009296921 -13.811162 0 291200 -13.811162 -13.811162 -0.0012848205 0.0015987699 -0.0044860765 -0.00096715474 -13.811162 0 291281 -13.811162 -13.811162 -1.713249e-05 -7.0400188e-06 6.343474e-06 -5.0700925e-05 -13.811162 0 Loop time of 17.264 on 1 procs for 715 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8108106915 -13.8111616021 -13.8111616021 Force two-norm initial, final = 0.0836013 1.93085e-07 Force max component initial, final = 0.0767683 1.63982e-07 Final line search alpha, max atom move = 0.5 8.1991e-08 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.801 | 16.801 | 16.801 | 0.0 | 97.32 Neigh | 0.051366 | 0.051366 | 0.051366 | 0.0 | 0.30 Comm | 0.12172 | 0.12172 | 0.12172 | 0.0 | 0.71 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.0051863 | 0.0051863 | 0.0051863 | 0.0 | 0.03 Other | | 0.2842 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137334 ave 137334 max 137334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137334 Ave neighs/atom = 1183.91 Neighbor list builds = 21 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 : 291281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291281 -13.815289 -13.815289 -6.2036983 6.5123898 -6.94524 -18.178245 -13.815289 0 291300 -13.815469 -13.815469 -0.8337954 -0.73959286 -0.98160039 -0.78019296 -13.815469 0 291400 -13.815497 -13.815497 0.31825393 0.40125479 0.10674006 0.44676694 -13.815497 0 291500 -13.815497 -13.815497 0.054683933 0.13048717 -0.034794341 0.068358972 -13.815497 0 291600 -13.815497 -13.815497 -0.094776919 -0.13005765 -0.092357421 -0.061915684 -13.815497 0 291700 -13.815497 -13.815497 0.016856402 -0.0014038657 0.04144419 0.010528883 -13.815497 0 291800 -13.815497 -13.815497 0.0011763355 0.0028823903 0.0010944081 -0.00044779182 -13.815497 0 291825 -13.815497 -13.815497 -0.0001618245 5.36364e-05 0.00031674525 -0.00085585516 -13.815497 0 Loop time of 10.8851 on 1 procs for 544 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 = -13.8152887053 -13.815497369 -13.815497369 Force two-norm initial, final = 0.0674851 3.8077e-06 Force max component initial, final = 0.0587732 2.76729e-06 Final line search alpha, max atom move = 1 2.76729e-06 Iterations, force evaluations = 544 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.57 | 10.57 | 10.57 | 0.0 | 97.11 Neigh | 0.061915 | 0.061915 | 0.061915 | 0.0 | 0.57 Comm | 0.072052 | 0.072052 | 0.072052 | 0.0 | 0.66 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.0011833 | 0.0011833 | 0.0011833 | 0.0 | 0.01 Other | | 0.1794 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137342 ave 137342 max 137342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137342 Ave neighs/atom = 1183.98 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 : 291825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291825 -13.817244 -13.817244 -2.5729436 6.7656394 -6.5900711 -7.894399 -13.817244 0 291900 -13.817284 -13.817284 -0.070200824 0.15733529 0.0094351212 -0.37737288 -13.817284 0 292000 -13.817285 -13.817285 0.0026996195 -0.024834932 -0.094353964 0.12728775 -13.817285 0 292100 -13.817285 -13.817285 -0.018229149 -0.036824332 0.051446017 -0.069309131 -13.817285 0 292200 -13.817285 -13.817285 -0.011486158 -0.048269515 0.063249462 -0.049438421 -13.817285 0 292300 -13.817285 -13.817285 -0.00083254118 0.0003395293 -0.0011678384 -0.0016693144 -13.817285 0 292400 -13.817285 -13.817285 -0.00012941909 -0.00039277349 0.00043890499 -0.00043438876 -13.817285 0 292500 -13.817285 -13.817285 -5.2139029e-05 4.4409603e-05 -7.3517414e-05 -0.00012730927 -13.817285 0 292531 -13.817285 -13.817285 -1.1358127e-09 -1.7906637e-07 -6.9569986e-09 1.8261593e-07 -13.817285 0 Loop time of 14.6322 on 1 procs for 706 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8172437929 -13.8172848936 -13.8172848936 Force two-norm initial, final = 0.0401475 1.01445e-08 Force max component initial, final = 0.0255185 2.10818e-09 Final line search alpha, max atom move = 0.5 1.05409e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.291 | 14.291 | 14.291 | 0.0 | 97.67 Neigh | 0.033825 | 0.033825 | 0.033825 | 0.0 | 0.23 Comm | 0.090908 | 0.090908 | 0.090908 | 0.0 | 0.62 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.0015662 | 0.0015662 | 0.0015662 | 0.0 | 0.01 Other | | 0.2149 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137334 ave 137334 max 137334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137334 Ave neighs/atom = 1183.91 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 : 292531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292531 -13.815576 -13.815576 2.7032054 6.572788 -5.5112645 7.0480928 -13.815576 0 292600 -13.815606 -13.815606 0.12047844 0.04312179 0.38594642 -0.067632895 -13.815606 0 292700 -13.815607 -13.815607 0.042890247 -0.055493286 0.11900406 0.065159972 -13.815607 0 292800 -13.815607 -13.815607 0.042831823 0.083082759 -0.032885021 0.078297731 -13.815607 0 292900 -13.815607 -13.815607 0.003394135 0.0037981035 0.0064047408 -2.0439233e-05 -13.815607 0 293000 -13.815607 -13.815607 0.0015821051 0.0028880951 0.0027441699 -0.00088594983 -13.815607 0 293100 -13.815607 -13.815607 0.00026943868 0.00038958102 0.001935428 -0.001516693 -13.815607 0 293200 -13.815607 -13.815607 0.00013138421 -0.0006735455 0.0015279186 -0.00046022046 -13.815607 0 293272 -13.815607 -13.815607 -3.6772602e-05 -2.026262e-05 -0.00018375052 9.3695335e-05 -13.815607 0 Loop time of 15.115 on 1 procs for 741 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8155760911 -13.8156070046 -13.8156070046 Force two-norm initial, final = 0.0362064 8.8513e-07 Force max component initial, final = 0.022781 5.94047e-07 Final line search alpha, max atom move = 0.5 2.97024e-07 Iterations, force evaluations = 741 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.749 | 14.749 | 14.749 | 0.0 | 97.58 Neigh | 0.0099862 | 0.0099862 | 0.0099862 | 0.0 | 0.07 Comm | 0.090582 | 0.090582 | 0.090582 | 0.0 | 0.60 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.0016398 | 0.0016398 | 0.0016398 | 0.0 | 0.01 Other | | 0.2636 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137326 ave 137326 max 137326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137326 Ave neighs/atom = 1183.84 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293272 -13.810068 -13.810068 8.4584806 5.6071789 -3.9256789 23.693942 -13.810068 0 293300 -13.810349 -13.810349 -0.99253277 -1.4251654 -0.23264794 -1.3197849 -13.810349 0 293400 -13.810377 -13.810377 0.053065879 -0.043483776 0.11364906 0.089032353 -13.810377 0 293500 -13.810377 -13.810377 0.0015421356 0.019393322 0.026584412 -0.041351327 -13.810377 0 293600 -13.810377 -13.810377 -0.0039612238 0.011905036 0.0083636579 -0.032152365 -13.810377 0 293700 -13.810377 -13.810377 -0.0051726547 -0.0048879506 -0.0054195576 -0.0052104559 -13.810377 0 293800 -13.810377 -13.810377 -0.00031912099 5.3866583e-05 0.00019036173 -0.0012015913 -13.810377 0 293900 -13.810377 -13.810377 0.00011712714 0.00012777853 0.00013884169 8.4761197e-05 -13.810377 0 293975 -13.810377 -13.810377 -2.4590657e-06 3.0931907e-06 4.6125368e-06 -1.5082925e-05 -13.810377 0 Loop time of 17.3812 on 1 procs for 703 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 = -13.8100682535 -13.810377149 -13.810377149 Force two-norm initial, final = 0.0813516 9.1644e-08 Force max component initial, final = 0.0765903 4.87522e-08 Final line search alpha, max atom move = 1 4.87522e-08 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.983 | 16.983 | 16.983 | 0.0 | 97.71 Neigh | 0.044946 | 0.044946 | 0.044946 | 0.0 | 0.26 Comm | 0.10043 | 0.10043 | 0.10043 | 0.0 | 0.58 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.0016861 | 0.0016861 | 0.0016861 | 0.0 | 0.01 Other | | 0.2507 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137318 ave 137318 max 137318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137318 Ave neighs/atom = 1183.78 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 : 293975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293975 -13.801671 -13.801671 13.275315 3.9961968 -2.2369256 38.066673 -13.801671 0 294000 -13.802358 -13.802358 -2.3245242 -1.6183597 -3.8437634 -1.5114496 -13.802358 0 294100 -13.802421 -13.802421 0.014908803 -0.16687593 0.20697985 0.0046224925 -13.802421 0 294200 -13.802422 -13.802422 -0.0043414253 -0.0012482634 0.048100724 -0.059876737 -13.802422 0 294300 -13.802422 -13.802422 -0.0081605824 0.0035317115 -0.041064019 0.013050561 -13.802422 0 294400 -13.802422 -13.802422 -0.00918492 -0.010569182 -0.0029881407 -0.013997438 -13.802422 0 294500 -13.802422 -13.802422 -0.0017875518 -0.0015468247 -0.0039348521 0.00011902124 -13.802422 0 294600 -13.802422 -13.802422 0.00022007659 -0.0014195462 -9.0861598e-05 0.0021706375 -13.802422 0 294700 -13.802422 -13.802422 -3.8984208e-05 -0.00010281496 9.4271508e-07 -1.5080381e-05 -13.802422 0 294800 -13.802422 -13.802422 3.6941292e-06 1.3985579e-05 -1.0855107e-05 7.9519163e-06 -13.802422 0 294900 -13.802422 -13.802422 4.1307521e-07 8.6696316e-07 7.2742752e-08 2.9951971e-07 -13.802422 0 295000 -13.802422 -13.802422 -3.8402486e-08 -3.6780034e-08 4.5093405e-08 -1.2352083e-07 -13.802422 0 295100 -13.802422 -13.802422 -9.7200219e-11 -8.6534011e-10 3.5402895e-09 -2.9665501e-09 -13.802422 0 295156 -13.802422 -13.802422 -2.684392e-08 -1.1070907e-08 -2.3816706e-08 -4.5644146e-08 -13.802422 0 Loop time of 25.9349 on 1 procs for 1181 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8016713826 -13.8024221744 -13.8024221744 Force two-norm initial, final = 0.126629 1.70899e-10 Force max component initial, final = 0.123082 1.47569e-10 Final line search alpha, max atom move = 1 1.47569e-10 Iterations, force evaluations = 1181 2359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.271 | 25.271 | 25.271 | 0.0 | 97.44 Neigh | 0.055388 | 0.055388 | 0.055388 | 0.0 | 0.21 Comm | 0.16238 | 0.16238 | 0.16238 | 0.0 | 0.63 Output | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.00 Modify | 0.0028586 | 0.0028586 | 0.0028586 | 0.0 | 0.01 Other | | 0.4423 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137326 ave 137326 max 137326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137326 Ave neighs/atom = 1183.84 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 : 295156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295156 -13.791887 -13.791887 16.190974 2.1329601 -0.81426158 47.254225 -13.791887 0 295200 -13.792923 -13.792923 0.051124863 -1.3875783 0.3820725 1.1588804 -13.792923 0 295300 -13.792986 -13.792986 0.051414795 0.02998269 0.23753309 -0.11327139 -13.792986 0 295400 -13.792988 -13.792988 -0.11845522 -0.09226229 -0.083034674 -0.18006871 -13.792988 0 295500 -13.792988 -13.792988 0.033546287 0.06508972 0.014596526 0.020952613 -13.792988 0 295600 -13.792989 -13.792989 -0.08603977 -0.037739519 -0.14162016 -0.078759625 -13.792989 0 295700 -13.792989 -13.792989 0.020666993 0.030187929 -0.0035004877 0.035313539 -13.792989 0 295800 -13.792989 -13.792989 0.027609676 0.040053833 0.050699419 -0.0079242255 -13.792989 0 295900 -13.792989 -13.792989 0.00089388292 0.004289921 -0.0014220303 -0.00018624191 -13.792989 0 296000 -13.792989 -13.792989 0.00031072369 0.0014048736 -0.00052131126 4.8608763e-05 -13.792989 0 296100 -13.792989 -13.792989 8.6862891e-08 1.1391064e-07 -9.6836211e-08 2.4351425e-07 -13.792989 0 296200 -13.792989 -13.792989 1.9709323e-09 -9.3029665e-10 2.6711618e-09 4.1719318e-09 -13.792989 0 296212 -13.792989 -13.792989 -2.5949148e-10 6.6842163e-10 -2.8687749e-09 1.4218788e-09 -13.792989 0 Loop time of 24.0331 on 1 procs for 1056 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7918868968 -13.792988766 -13.792988766 Force two-norm initial, final = 0.156265 1.43306e-11 Force max component initial, final = 0.152849 9.28378e-12 Final line search alpha, max atom move = 0.5 4.64189e-12 Iterations, force evaluations = 1056 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.383 | 23.383 | 23.383 | 0.0 | 97.29 Neigh | 0.10804 | 0.10804 | 0.10804 | 0.0 | 0.45 Comm | 0.16064 | 0.16064 | 0.16064 | 0.0 | 0.67 Output | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.00 Modify | 0.0028462 | 0.0028462 | 0.0028462 | 0.0 | 0.01 Other | | 0.3782 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137206 ave 137206 max 137206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137206 Ave neighs/atom = 1182.81 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 : 296212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296212 -13.781968 -13.781968 17.112021 0.37896327 0.10657183 50.850526 -13.781968 0 296300 -13.783188 -13.783188 0.10996286 0.22697568 0.17950074 -0.076587824 -13.783188 0 296400 -13.783201 -13.783201 0.044983367 0.037134987 0.055950868 0.041864245 -13.783201 0 296500 -13.783201 -13.783201 -0.047583777 0.046119939 -0.13623267 -0.052638597 -13.783201 0 296600 -13.783201 -13.783201 -0.0054877529 -0.0045726613 -0.0042797881 -0.0076108093 -13.783201 0 296700 -13.783201 -13.783201 -0.0021933359 -0.0026046861 -0.0044771463 0.00050182469 -13.783201 0 296800 -13.783201 -13.783201 9.6071774e-06 -1.9441094e-05 -8.3868839e-06 5.6649511e-05 -13.783201 0 296900 -13.783201 -13.783201 6.020275e-06 5.1145426e-06 7.1900842e-06 5.7561982e-06 -13.783201 0 296926 -13.783201 -13.783201 3.4412202e-09 -1.2735596e-08 2.5231244e-08 -2.1719878e-09 -13.783201 0 Loop time of 16.4943 on 1 procs for 714 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7819681264 -13.7832007998 -13.7832007998 Force two-norm initial, final = 0.167952 1.32037e-09 Force max component initial, final = 0.164564 4.13181e-10 Final line search alpha, max atom move = 0.5 2.06591e-10 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.047 | 16.047 | 16.047 | 0.0 | 97.29 Neigh | 0.088711 | 0.088711 | 0.088711 | 0.0 | 0.54 Comm | 0.1081 | 0.1081 | 0.1081 | 0.0 | 0.66 Output | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.00 Modify | 0.0018489 | 0.0018489 | 0.0018489 | 0.0 | 0.01 Other | | 0.2484 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137088 ave 137088 max 137088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137088 Ave neighs/atom = 1181.79 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 : 296926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296926 -13.772657 -13.772657 16.509815 -1.0289528 0.59270898 49.965689 -13.772657 0 297000 -13.773814 -13.773814 -0.3814024 -0.6350452 0.1164682 -0.62563019 -13.773814 0 297100 -13.773826 -13.773826 -0.039914974 -0.22155646 0.12704254 -0.025231001 -13.773826 0 297200 -13.773827 -13.773827 -0.066410284 -0.19182966 0.045688551 -0.053089746 -13.773827 0 297300 -13.773827 -13.773827 0.030375443 0.025842289 -0.037142352 0.10242639 -13.773827 0 297400 -13.773827 -13.773827 0.026145941 0.022867115 0.035256664 0.020314045 -13.773827 0 297500 -13.773827 -13.773827 0.025238575 0.050648489 0.026826389 -0.0017591512 -13.773827 0 297600 -13.773827 -13.773827 0.0128124 0.012528261 0.033025787 -0.0071168482 -13.773827 0 297700 -13.773827 -13.773827 -0.0012474602 -0.001427253 -0.0002529703 -0.0020621574 -13.773827 0 297800 -13.773827 -13.773827 -0.00010496973 -7.5100944e-05 -6.6402929e-05 -0.00017340531 -13.773827 0 297900 -13.773827 -13.773827 -0.00010053789 -9.4545313e-05 -0.00014975033 -5.7318041e-05 -13.773827 0 297983 -13.773827 -13.773827 3.6596187e-10 1.1075976e-08 -2.4834243e-08 1.4856152e-08 -13.773827 0 Loop time of 25.1746 on 1 procs for 1057 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7726566296 -13.7738269235 -13.7738269235 Force two-norm initial, final = 0.165068 2.80342e-09 Force max component initial, final = 0.161789 5.2149e-10 Final line search alpha, max atom move = 0.5 2.60745e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.456 | 24.456 | 24.456 | 0.0 | 97.15 Neigh | 0.0976 | 0.0976 | 0.0976 | 0.0 | 0.39 Comm | 0.17074 | 0.17074 | 0.17074 | 0.0 | 0.68 Output | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.00 Modify | 0.0026863 | 0.0026863 | 0.0026863 | 0.0 | 0.01 Other | | 0.4467 | | | 1.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137040 ave 137040 max 137040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137040 Ave neighs/atom = 1181.38 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 : 297983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297983 -13.764305 -13.764305 15.074722 -1.92517 0.82021019 46.329126 -13.764305 0 298000 -13.765165 -13.765165 -1.0934149 -1.2124134 -0.87981852 -1.1880127 -13.765165 0 298100 -13.765304 -13.765304 -0.039084109 -0.13384088 0.027535388 -0.010946832 -13.765304 0 298200 -13.765305 -13.765305 0.041390415 -0.02461136 0.078254878 0.070527728 -13.765305 0 298300 -13.765305 -13.765305 0.03623392 -0.027594147 0.10164859 0.034647314 -13.765305 0 298400 -13.765305 -13.765305 0.0046306656 0.010172937 0.0033165642 0.00040249584 -13.765305 0 298496 -13.765305 -13.765305 0.00012391816 0.00015370337 0.00032277864 -0.00010472754 -13.765305 0 Loop time of 10.577 on 1 procs for 513 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 = -13.7643050062 -13.7653048513 -13.7653048513 Force two-norm initial, final = 0.153165 1.41959e-06 Force max component initial, final = 0.150096 1.04621e-06 Final line search alpha, max atom move = 1 1.04621e-06 Iterations, force evaluations = 513 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.267 | 10.267 | 10.267 | 0.0 | 97.06 Neigh | 0.054449 | 0.054449 | 0.054449 | 0.0 | 0.51 Comm | 0.072901 | 0.072901 | 0.072901 | 0.0 | 0.69 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.001344 | 0.001344 | 0.001344 | 0.0 | 0.01 Other | | 0.1814 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136975 ave 136975 max 136975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136975 Ave neighs/atom = 1180.82 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 : 298496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298496 -13.757052 -13.757052 13.268583 -2.3451412 0.91152385 41.239367 -13.757052 0 298500 -13.757158 -13.757158 -19.068067 -31.516575 -33.574547 7.8869198 -13.757158 0 298600 -13.757837 -13.757837 0.060208947 0.054369669 0.072592896 0.053664276 -13.757837 0 298700 -13.757842 -13.757842 -0.036644292 -0.0063664807 -0.0058226561 -0.097743738 -13.757842 0 298800 -13.757842 -13.757842 -0.033655497 -0.005767866 -0.033417071 -0.061781555 -13.757842 0 298900 -13.757843 -13.757843 -0.00093017266 -0.0031344957 -0.00170027 0.0020442477 -13.757843 0 299000 -13.757843 -13.757843 0.00055066729 0.0013194266 0.00043641693 -0.0001038417 -13.757843 0 299100 -13.757843 -13.757843 -2.3304831e-05 -5.4428916e-05 -1.2517725e-05 -2.9678518e-06 -13.757843 0 299159 -13.757843 -13.757843 9.8506058e-07 -5.0914384e-07 4.223678e-06 -7.5935239e-07 -13.757843 0 Loop time of 13.4021 on 1 procs for 663 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 = -13.7570515735 -13.7578425963 -13.7578425963 Force two-norm initial, final = 0.136445 4.05446e-08 Force max component initial, final = 0.133676 1.36966e-08 Final line search alpha, max atom move = 1 1.36966e-08 Iterations, force evaluations = 663 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.969 | 12.969 | 12.969 | 0.0 | 96.77 Neigh | 0.11565 | 0.11565 | 0.11565 | 0.0 | 0.86 Comm | 0.097688 | 0.097688 | 0.097688 | 0.0 | 0.73 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.00 Modify | 0.0017786 | 0.0017786 | 0.0017786 | 0.0 | 0.01 Other | | 0.2179 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136967 ave 136967 max 136967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136967 Ave neighs/atom = 1180.75 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 : 299159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299159 -13.750925 -13.750925 11.284681 -2.4139702 0.8537258 35.414287 -13.750925 0 299200 -13.751476 -13.751476 0.29981297 0.30946326 0.30314224 0.28683341 -13.751476 0 299300 -13.75151 -13.75151 -0.046263228 0.039931034 -0.085137592 -0.093583126 -13.75151 0 299400 -13.75151 -13.75151 -0.029018709 -0.0098628697 -0.016185421 -0.061007836 -13.75151 0 299500 -13.75151 -13.75151 -0.020390152 0.015698066 -0.044527192 -0.03234133 -13.75151 0 299600 -13.751511 -13.751511 -0.0081698351 -0.016099521 -0.013304919 0.0048949355 -13.751511 0 299700 -13.751511 -13.751511 0.0011560858 0.0018837813 -0.0033306166 0.0049150926 -13.751511 0 299800 -13.751511 -13.751511 5.5479402e-05 5.7957906e-05 5.347874e-05 5.500156e-05 -13.751511 0 299865 -13.751511 -13.751511 -3.2725373e-09 -1.469763e-08 1.3684926e-08 -8.8049079e-09 -13.751511 0 Loop time of 15.0217 on 1 procs for 706 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7509247426 -13.751510559 -13.751510559 Force two-norm initial, final = 0.117258 1.72373e-08 Force max component initial, final = 0.114848 3.58942e-09 Final line search alpha, max atom move = 0.5 1.79471e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.598 | 14.598 | 14.598 | 0.0 | 97.18 Neigh | 0.076039 | 0.076039 | 0.076039 | 0.0 | 0.51 Comm | 0.10015 | 0.10015 | 0.10015 | 0.0 | 0.67 Output | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.00 Modify | 0.0018106 | 0.0018106 | 0.0018106 | 0.0 | 0.01 Other | | 0.2449 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136903 ave 136903 max 136903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136903 Ave neighs/atom = 1180.2 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 : 299865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299865 -13.745903 -13.745903 9.2469644 -2.2933725 0.72628528 29.30798 -13.745903 0 299900 -13.746282 -13.746282 -1.0829543 -2.1538334 -0.32691279 -0.76811685 -13.746282 0 300000 -13.746308 -13.746308 -0.12746817 -0.087978411 -0.12616878 -0.16825733 -13.746308 0 300100 -13.746308 -13.746308 0.033773861 0.011189979 0.035281559 0.054850045 -13.746308 0 300200 -13.746308 -13.746308 -0.025704564 -0.0095981082 -0.040917145 -0.026598438 -13.746308 0 300300 -13.746308 -13.746308 0.0027156696 0.004896179 0.0080402673 -0.0047894376 -13.746308 0 300400 -13.746308 -13.746308 0.00088432401 0.00068011732 0.00032662644 0.0016462283 -13.746308 0 300500 -13.746308 -13.746308 7.6009453e-06 1.043434e-05 1.3140906e-05 -7.7241046e-07 -13.746308 0 300600 -13.746308 -13.746308 4.773028e-06 2.6762695e-06 -1.8343343e-06 1.3477149e-05 -13.746308 0 300700 -13.746308 -13.746308 -4.5628609e-07 -5.6866424e-07 -1.5012563e-07 -6.5006839e-07 -13.746308 0 300780 -13.746308 -13.746308 -2.9954253e-09 -2.9293748e-09 2.3445439e-09 -8.4014449e-09 -13.746308 0 Loop time of 19.496 on 1 procs for 915 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 = -13.7459032545 -13.7463080192 -13.7463080192 Force two-norm initial, final = 0.0971144 4.172e-11 Force max component initial, final = 0.0950856 2.72573e-11 Final line search alpha, max atom move = 1 2.72573e-11 Iterations, force evaluations = 915 1827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.906 | 18.906 | 18.906 | 0.0 | 96.97 Neigh | 0.043985 | 0.043985 | 0.043985 | 0.0 | 0.23 Comm | 0.15579 | 0.15579 | 0.15579 | 0.0 | 0.80 Output | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.00 Modify | 0.012453 | 0.012453 | 0.012453 | 0.0 | 0.06 Other | | 0.3773 | | | 1.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136855 ave 136855 max 136855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136855 Ave neighs/atom = 1179.78 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 : 300780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300780 -13.741945 -13.741945 7.2620588 -1.9901312 0.58508268 23.191225 -13.741945 0 300800 -13.742167 -13.742167 -1.2725709 4.6669739 -2.3005902 -6.1840965 -13.742167 0 300900 -13.7422 -13.7422 -0.059594368 -0.066394217 -0.090486451 -0.021902435 -13.7422 0 301000 -13.742201 -13.742201 -0.032420664 -0.073962271 -0.075959177 0.052659457 -13.742201 0 301100 -13.742201 -13.742201 -0.098490204 -0.10914849 -0.091750326 -0.0945718 -13.742201 0 301200 -13.742201 -13.742201 -0.010166842 -0.014429292 -0.0052187522 -0.01085248 -13.742201 0 301300 -13.742201 -13.742201 -7.4747565e-05 0.00038684309 -0.0024747365 0.0018636507 -13.742201 0 301396 -13.742201 -13.742201 -0.00049157762 0.00042413515 -0.002470418 0.00057154999 -13.742201 0 Loop time of 12.0136 on 1 procs for 616 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7419445842 -13.7422012672 -13.7422012672 Force two-norm initial, final = 0.0768984 8.46941e-06 Force max component initial, final = 0.0752674 8.01983e-06 Final line search alpha, max atom move = 1 8.01983e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.707 | 11.707 | 11.707 | 0.0 | 97.45 Neigh | 0.054136 | 0.054136 | 0.054136 | 0.0 | 0.45 Comm | 0.071657 | 0.071657 | 0.071657 | 0.0 | 0.60 Output | 0.0017481 | 0.0017481 | 0.0017481 | 0.0 | 0.01 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.01 Other | | 0.1778 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136823 ave 136823 max 136823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136823 Ave neighs/atom = 1179.51 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 : 301396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301396 -13.739006 -13.739006 5.3513891 -1.5866605 0.42913815 17.21169 -13.739006 0 301400 -13.739023 -13.739023 -7.2283913 -12.414713 -13.156078 3.8856165 -13.739023 0 301500 -13.739148 -13.739148 0.044576931 0.0062760329 0.16036605 -0.032911287 -13.739148 0 301600 -13.739149 -13.739149 -0.028071418 -0.024729247 -0.060069142 0.00058413416 -13.739149 0 301700 -13.739149 -13.739149 0.032737972 -0.089627023 0.093015008 0.09482593 -13.739149 0 301800 -13.739149 -13.739149 -0.0022405588 -0.0074414169 -0.012346665 0.013066405 -13.739149 0 301900 -13.739149 -13.739149 -0.00098718497 0.0045114868 0.00092072756 -0.0083937693 -13.739149 0 302000 -13.739149 -13.739149 -0.0018087149 0.0049786127 -0.013202156 0.0027973983 -13.739149 0 302100 -13.739149 -13.739149 -0.012591142 -0.082076624 0.099118013 -0.054814816 -13.739149 0 302200 -13.739149 -13.739149 0.00060629027 -0.00034552564 0.0044159042 -0.0022515077 -13.739149 0 302300 -13.739149 -13.739149 2.3648677e-06 0.00013395654 0.00022610637 -0.00035296831 -13.739149 0 302400 -13.739149 -13.739149 -8.6745565e-07 4.4245472e-06 -4.3643741e-07 -6.5904768e-06 -13.739149 0 302453 -13.739149 -13.739149 -2.0024707e-10 2.162514e-10 9.9981492e-10 -1.8168075e-09 -13.739149 0 Loop time of 21.3634 on 1 procs for 1057 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7390055767 -13.7391490799 -13.7391490799 Force two-norm initial, final = 0.057106 7.86736e-11 Force max component initial, final = 0.0558767 1.88183e-11 Final line search alpha, max atom move = 0.5 9.40914e-12 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.887 | 20.887 | 20.887 | 0.0 | 97.77 Neigh | 0.036893 | 0.036893 | 0.036893 | 0.0 | 0.17 Comm | 0.12208 | 0.12208 | 0.12208 | 0.0 | 0.57 Output | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.00 Modify | 0.0018961 | 0.0018961 | 0.0018961 | 0.0 | 0.01 Other | | 0.3151 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136757 ave 136757 max 136757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136757 Ave neighs/atom = 1178.94 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 : 302453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302453 -13.73705 -13.73705 3.5402883 -1.0945806 0.29367874 11.421767 -13.73705 0 302500 -13.737112 -13.737112 -0.028688498 -0.063670167 -0.064663804 0.042268476 -13.737112 0 302600 -13.737114 -13.737114 0.095962849 0.11556789 0.12649748 0.045823168 -13.737114 0 302700 -13.737114 -13.737114 -0.031676392 -0.0016686097 -0.060024254 -0.033336313 -13.737114 0 302800 -13.737114 -13.737114 -0.013951598 -0.022192895 -0.0032113111 -0.016450587 -13.737114 0 302900 -13.737114 -13.737114 0.00049954522 0.001283153 -0.00047568713 0.00069116984 -13.737114 0 303000 -13.737114 -13.737114 0.0003077385 0.00036480702 0.00056327202 -4.8635512e-06 -13.737114 0 303044 -13.737114 -13.737114 0.0010586711 -0.0002636494 0.0033219061 0.00011775671 -13.737114 0 Loop time of 16.8898 on 1 procs for 591 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7370499342 -13.7371141637 -13.7371141637 Force two-norm initial, final = 0.0379112 1.12181e-05 Force max component initial, final = 0.0370881 1.07881e-05 Final line search alpha, max atom move = 1 1.07881e-05 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.574 | 16.574 | 16.574 | 0.0 | 98.13 Neigh | 0.012055 | 0.012055 | 0.012055 | 0.0 | 0.07 Comm | 0.067892 | 0.067892 | 0.067892 | 0.0 | 0.40 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 0.01 Other | | 0.235 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136781 ave 136781 max 136781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136781 Ave neighs/atom = 1179.15 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303044 -13.736051 -13.736051 1.8169052 -0.53600783 0.15462706 5.8320963 -13.736051 0 303100 -13.736068 -13.736068 -0.046845442 0.1875828 0.14125621 -0.46937534 -13.736068 0 303200 -13.736068 -13.736068 0.021875861 0.013789791 0.049546316 0.0022914763 -13.736068 0 303300 -13.736068 -13.736068 0.001144714 0.0085628061 -0.0057323844 0.00060372019 -13.736068 0 303400 -13.736068 -13.736068 -5.9956697e-06 -0.00025520854 0.00024269838 -5.4768477e-06 -13.736068 0 303500 -13.736068 -13.736068 4.8105033e-05 5.6856204e-05 3.8558842e-05 4.8900054e-05 -13.736068 0 303600 -13.736068 -13.736068 -2.9927113e-05 -2.5224648e-05 -2.7150497e-05 -3.7406195e-05 -13.736068 0 303700 -13.736068 -13.736068 7.1930218e-06 4.842832e-06 7.7159239e-06 9.0203096e-06 -13.736068 0 303800 -13.736068 -13.736068 -1.4607743e-07 -8.6217808e-08 -5.0244261e-08 -3.0177021e-07 -13.736068 0 303842 -13.736068 -13.736068 -2.6142934e-08 -2.4337258e-08 -2.0645749e-08 -3.3445797e-08 -13.736068 0 Loop time of 23.4892 on 1 procs for 798 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7360514287 -13.7360684213 -13.7360684213 Force two-norm initial, final = 0.0193514 2.19205e-10 Force max component initial, final = 0.0189404 1.08619e-10 Final line search alpha, max atom move = 1 1.08619e-10 Iterations, force evaluations = 798 1593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.968 | 22.968 | 22.968 | 0.0 | 97.78 Neigh | 0.018602 | 0.018602 | 0.018602 | 0.0 | 0.08 Comm | 0.10247 | 0.10247 | 0.10247 | 0.0 | 0.44 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.00 Modify | 0.0013783 | 0.0013783 | 0.0013783 | 0.0 | 0.01 Other | | 0.3983 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136733 ave 136733 max 136733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136733 Ave neighs/atom = 1178.73 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 : 303842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303842 -13.735996 -13.735996 0.11990288 -0.028284978 -0.012138801 0.40013242 -13.735996 0 303900 -13.735996 -13.735996 -0.0063192448 -0.0061469036 -0.0075098583 -0.0053009724 -13.735996 0 304000 -13.735996 -13.735996 -0.00036385777 -0.00073735923 -0.00061387247 0.00025965839 -13.735996 0 304100 -13.735996 -13.735996 -3.0278105e-05 -6.5149193e-05 -2.2782102e-05 -2.9030186e-06 -13.735996 0 304200 -13.735996 -13.735996 -1.1651445e-07 2.5516766e-07 -5.08557e-07 -9.6154017e-08 -13.735996 0 304300 -13.735996 -13.735996 1.9059988e-07 2.8532818e-07 8.9173399e-08 1.9729807e-07 -13.735996 0 304400 -13.735996 -13.735996 -1.0166185e-07 -1.9330879e-07 -5.6196256e-08 -5.5480497e-08 -13.735996 0 304500 -13.735996 -13.735996 -5.4823458e-09 -4.2438931e-08 3.8352895e-09 2.2156604e-08 -13.735996 0 304600 -13.735996 -13.735996 3.4857808e-09 -4.1180008e-09 8.4264077e-09 6.1489355e-09 -13.735996 0 304690 -13.735996 -13.735996 3.2166996e-10 8.352682e-09 -3.6979489e-09 -3.6897232e-09 -13.735996 0 Loop time of 25.8807 on 1 procs for 848 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7359962642 -13.7359963448 -13.7359963448 Force two-norm initial, final = 0.00132543 3.23965e-11 Force max component initial, final = 0.00129958 2.71286e-11 Final line search alpha, max atom move = 1 2.71286e-11 Iterations, force evaluations = 848 1693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.419 | 25.419 | 25.419 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090741 | 0.090741 | 0.090741 | 0.0 | 0.35 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.0014718 | 0.0014718 | 0.0014718 | 0.0 | 0.01 Other | | 0.369 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136735 ave 136735 max 136735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136735 Ave neighs/atom = 1178.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304690 -13.736884 -13.736884 -1.5100577 0.47721849 -0.14827781 -4.8591137 -13.736884 0 304700 -13.736893 -13.736893 0.74970972 -1.0076028 1.0145768 2.2421552 -13.736893 0 304800 -13.736896 -13.736896 -3.1877434e-05 0.011553212 -0.0039988679 -0.0076499761 -13.736896 0 304900 -13.736896 -13.736896 0.0001882112 0.0011485614 0.00054307201 -0.0011269998 -13.736896 0 305000 -13.736896 -13.736896 0.00019084719 -0.00010113173 0.00087316898 -0.00019949566 -13.736896 0 305100 -13.736896 -13.736896 3.6960993e-06 -0.00010266105 9.7964964e-05 1.5784384e-05 -13.736896 0 305200 -13.736896 -13.736896 1.3599977e-05 1.5224799e-05 -6.4810447e-06 3.2056177e-05 -13.736896 0 305300 -13.736896 -13.736896 1.5335065e-06 1.1867469e-06 2.0577652e-06 1.3560073e-06 -13.736896 0 305400 -13.736896 -13.736896 3.2873669e-08 2.7223257e-08 2.9103994e-08 4.2293756e-08 -13.736896 0 305493 -13.736896 -13.736896 -2.0032648e-11 -7.8879029e-11 2.0962918e-11 -2.1818326e-12 -13.736896 0 Loop time of 24.8305 on 1 procs for 803 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7368839074 -13.7368962537 -13.7368962537 Force two-norm initial, final = 0.0161373 5.1306e-13 Force max component initial, final = 0.0157818 2.56172e-13 Final line search alpha, max atom move = 0.5 1.28086e-13 Iterations, force evaluations = 803 1603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.267 | 24.267 | 24.267 | 0.0 | 97.73 Neigh | 0.028511 | 0.028511 | 0.028511 | 0.0 | 0.11 Comm | 0.15261 | 0.15261 | 0.15261 | 0.0 | 0.61 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0013919 | 0.0013919 | 0.0013919 | 0.0 | 0.01 Other | | 0.3804 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136751 ave 136751 max 136751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136751 Ave neighs/atom = 1178.89 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305493 -13.738729 -13.738729 -3.1142706 0.98484133 -0.27037979 -10.057273 -13.738729 0 305500 -13.738765 -13.738765 -0.20316632 -0.4205241 -0.43489096 0.2459161 -13.738765 0 305600 -13.738781 -13.738781 -0.13473684 -0.15437443 0.0011504812 -0.25098656 -13.738781 0 305700 -13.738782 -13.738782 0.12322245 0.17131312 0.070290267 0.12806396 -13.738782 0 305800 -13.738783 -13.738783 -0.023139244 -0.087443491 -0.027929261 0.04595502 -13.738783 0 305900 -13.738783 -13.738783 -0.031818426 -0.023854374 -0.031140917 -0.040459988 -13.738783 0 306000 -13.738783 -13.738783 0.0010615357 -0.0013501146 -0.0029764187 0.0075111405 -13.738783 0 306100 -13.738783 -13.738783 0.00043177656 0.00071002578 0.0010568049 -0.00047150103 -13.738783 0 306200 -13.738783 -13.738783 -2.8484994e-06 -3.9909938e-05 -3.229996e-05 6.36644e-05 -13.738783 0 306205 -13.738783 -13.738783 9.7814912e-07 9.5118285e-07 1.1682698e-06 8.1499474e-07 -13.738783 0 Loop time of 20.8674 on 1 procs for 712 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7387294258 -13.73878274 -13.73878274 Force two-norm initial, final = 0.0333886 2.95498e-08 Force max component initial, final = 0.0326627 6.58273e-09 Final line search alpha, max atom move = 0.5 3.29137e-09 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.409 | 20.409 | 20.409 | 0.0 | 97.80 Neigh | 0.027478 | 0.027478 | 0.027478 | 0.0 | 0.13 Comm | 0.14017 | 0.14017 | 0.14017 | 0.0 | 0.67 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.0012732 | 0.0012732 | 0.0012732 | 0.0 | 0.01 Other | | 0.2894 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136807 ave 136807 max 136807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136807 Ave neighs/atom = 1179.37 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 : 306205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306205 -13.741559 -13.741559 -4.6792996 1.4157093 -0.39224879 -15.061359 -13.741559 0 306300 -13.741679 -13.741679 0.11651765 -0.18257794 0.27449483 0.25763608 -13.741679 0 306400 -13.741681 -13.741681 -0.043677709 -0.078761921 -0.017718594 -0.034552611 -13.741681 0 306500 -13.741681 -13.741681 0.12882588 0.32055426 0.084900987 -0.018977604 -13.741681 0 306600 -13.741681 -13.741681 0.0088461875 0.0056665237 0.042002518 -0.021130479 -13.741681 0 306700 -13.741681 -13.741681 0.0024276982 0.00047999814 0.00045457062 0.0063485258 -13.741681 0 306800 -13.741681 -13.741681 -0.00018483267 -9.3548183e-05 -0.00022513009 -0.00023581974 -13.741681 0 306900 -13.741681 -13.741681 0.0003590522 0.00038376539 0.0008298855 -0.00013649429 -13.741681 0 306916 -13.741681 -13.741681 -1.0132856e-07 -9.5099993e-06 4.16373e-06 5.0422836e-06 -13.741681 0 Loop time of 22.0518 on 1 procs for 711 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7415585137 -13.7416812342 -13.7416812342 Force two-norm initial, final = 0.0499868 1.40213e-07 Force max component initial, final = 0.0489077 3.08742e-08 Final line search alpha, max atom move = 0.5 1.54371e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.5 | 21.5 | 21.5 | 0.0 | 97.50 Neigh | 0.13737 | 0.13737 | 0.13737 | 0.0 | 0.62 Comm | 0.15335 | 0.15335 | 0.15335 | 0.0 | 0.70 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0013471 | 0.0013471 | 0.0013471 | 0.0 | 0.01 Other | | 0.2597 | | | 1.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136771 ave 136771 max 136771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136771 Ave neighs/atom = 1179.06 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 : 306916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306916 -13.745407 -13.745407 -6.2722573 1.7320275 -0.5029141 -20.045885 -13.745407 0 307000 -13.745618 -13.745618 -0.045737524 1.8224828 -0.59937605 -1.3603193 -13.745618 0 307100 -13.745628 -13.745628 -0.1030289 -0.16688525 -0.25517617 0.11297472 -13.745628 0 307200 -13.745629 -13.745629 0.032727086 0.010797469 0.025698439 0.06168535 -13.745629 0 307300 -13.745629 -13.745629 0.0030903919 0.0052516976 0.0043817801 -0.00036230215 -13.745629 0 307400 -13.745629 -13.745629 0.00070405647 0.0012340582 0.00058449436 0.00029361683 -13.745629 0 307500 -13.745629 -13.745629 1.4933186e-05 2.2228117e-05 2.210971e-05 4.6173062e-07 -13.745629 0 307600 -13.745629 -13.745629 8.3707697e-07 1.3127934e-06 1.4495409e-06 -2.5110347e-07 -13.745629 0 307622 -13.745629 -13.745629 -8.0615278e-10 8.4430662e-09 -7.9239771e-09 -2.9375474e-09 -13.745629 0 Loop time of 23.9659 on 1 procs for 706 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7454073771 -13.7456285606 -13.7456285606 Force two-norm initial, final = 0.0664767 1.24796e-09 Force max component initial, final = 0.0650802 2.3818e-10 Final line search alpha, max atom move = 0.5 1.1909e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.23 | 23.23 | 23.23 | 0.0 | 96.93 Neigh | 0.13712 | 0.13712 | 0.13712 | 0.0 | 0.57 Comm | 0.1655 | 0.1655 | 0.1655 | 0.0 | 0.69 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0012615 | 0.0012615 | 0.0012615 | 0.0 | 0.01 Other | | 0.4313 | | | 1.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136721 ave 136721 max 136721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136721 Ave neighs/atom = 1178.63 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 : 307622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307622 -13.750317 -13.750317 -7.8822084 1.9037973 -0.64266719 -24.907755 -13.750317 0 307700 -13.750657 -13.750657 0.24355756 0.37521074 0.096604501 0.25885745 -13.750657 0 307800 -13.750665 -13.750665 -0.10168826 -0.093577982 -0.19070133 -0.020785458 -13.750665 0 307900 -13.750665 -13.750665 0.0001445994 -0.00014533569 -0.00031708677 0.00089622066 -13.750665 0 308000 -13.750665 -13.750665 -0.00073105184 -0.0007552723 0.0014903831 -0.0029282663 -13.750665 0 308100 -13.750665 -13.750665 -5.4369925e-05 -0.00014766826 8.0610343e-07 -1.6247613e-05 -13.750665 0 308131 -13.750665 -13.750665 3.4249373e-05 0.00013390237 4.8135345e-05 -7.9289592e-05 -13.750665 0 Loop time of 22.5075 on 1 procs for 509 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 = -13.7503174002 -13.7506654335 -13.7506654335 Force two-norm initial, final = 0.0825286 5.65801e-07 Force max component initial, final = 0.0808422 4.34436e-07 Final line search alpha, max atom move = 1 4.34436e-07 Iterations, force evaluations = 509 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.023 | 22.023 | 22.023 | 0.0 | 97.85 Neigh | 0.06635 | 0.06635 | 0.06635 | 0.0 | 0.29 Comm | 0.12197 | 0.12197 | 0.12197 | 0.0 | 0.54 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.00 Other | | 0.2948 | | | 1.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136809 ave 136809 max 136809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136809 Ave neighs/atom = 1179.39 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 : 308131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308131 -13.756326 -13.756326 -9.4358897 1.9477136 -0.74109278 -29.51429 -13.756326 0 308200 -13.756811 -13.756811 -0.4040092 -1.0485274 -1.4925838 1.3290836 -13.756811 0 308300 -13.756827 -13.756827 0.048898626 0.08521617 0.028553465 0.032926244 -13.756827 0 308400 -13.756827 -13.756827 0.0071855226 0.0098341587 0.0049061385 0.0068162705 -13.756827 0 308500 -13.756827 -13.756827 0.00014867549 -6.6762459e-05 0.00012941268 0.00038337626 -13.756827 0 308534 -13.756827 -13.756827 0.00013008281 0.00044583314 0.00052635578 -0.00058194049 -13.756827 0 Loop time of 17.4548 on 1 procs for 403 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 = -13.7563264339 -13.7568269783 -13.7568269783 Force two-norm initial, final = 0.0977183 4.01662e-06 Force max component initial, final = 0.0957604 1.88814e-06 Final line search alpha, max atom move = 1 1.88814e-06 Iterations, force evaluations = 403 805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.867 | 16.867 | 16.867 | 0.0 | 96.63 Neigh | 0.18932 | 0.18932 | 0.18932 | 0.0 | 1.08 Comm | 0.098297 | 0.098297 | 0.098297 | 0.0 | 0.56 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.00 Other | | 0.299 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136961 ave 136961 max 136961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136961 Ave neighs/atom = 1180.7 Neighbor list builds = 37 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308534 -13.76345 -13.76345 -10.880641 1.8813915 -0.74556063 -33.777753 -13.76345 0 308600 -13.764106 -13.764106 0.48827947 0.20847241 0.84993708 0.40642892 -13.764106 0 308700 -13.764121 -13.764121 0.10045625 0.2412991 -0.24813686 0.30820652 -13.764121 0 308800 -13.764122 -13.764122 -0.0036312454 -0.047683638 0.0019416742 0.034848228 -13.764122 0 308900 -13.764122 -13.764122 0.0088461262 -0.0099023058 0.031026716 0.005413968 -13.764122 0 309000 -13.764122 -13.764122 0.013622903 0.0022764893 0.02574536 0.01284686 -13.764122 0 309100 -13.764122 -13.764122 0.006896093 -0.0013298894 0.0203972 0.001620968 -13.764122 0 309200 -13.764122 -13.764122 0.0018064532 0.00088094722 0.0091352116 -0.0045967991 -13.764122 0 309300 -13.764122 -13.764122 0.0011045798 0.0019921857 0.0004230638 0.00089848998 -13.764122 0 309400 -13.764122 -13.764122 3.2222943e-06 -3.3912117e-05 6.7152471e-05 -2.3573471e-05 -13.764122 0 309500 -13.764122 -13.764122 -1.9992491e-07 2.3668047e-08 -3.2228705e-07 -3.0115574e-07 -13.764122 0 309591 -13.764122 -13.764122 2.0877113e-10 6.3672003e-12 1.7208419e-10 4.47862e-10 -13.764122 0 Loop time of 46.8956 on 1 procs for 1057 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7634500235 -13.7641217074 -13.7641217074 Force two-norm initial, final = 0.111757 5.22673e-11 Force max component initial, final = 0.109548 1.05032e-11 Final line search alpha, max atom move = 0.5 5.25161e-12 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.685 | 45.685 | 45.685 | 0.0 | 97.42 Neigh | 0.19609 | 0.19609 | 0.19609 | 0.0 | 0.42 Comm | 0.29368 | 0.29368 | 0.29368 | 0.0 | 0.63 Output | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.00 Modify | 0.0023088 | 0.0023088 | 0.0023088 | 0.0 | 0.00 Other | | 0.7177 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137041 ave 137041 max 137041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137041 Ave neighs/atom = 1181.39 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 : 309591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309591 -13.771645 -13.771645 -12.218474 1.5456699 -0.71683714 -37.484254 -13.771645 0 309600 -13.772237 -13.772237 12.777448 18.160232 19.656236 0.51587672 -13.772237 0 309700 -13.772479 -13.772479 0.38319852 0.046189728 -0.26829415 1.3717 -13.772479 0 309800 -13.772482 -13.772482 -0.099407638 0.14979332 -0.27071599 -0.17730024 -13.772482 0 309900 -13.772485 -13.772485 0.081377468 0.29852788 0.1809932 -0.23538868 -13.772485 0 310000 -13.772491 -13.772491 0.038349875 0.10727169 0.33083002 -0.32305209 -13.772491 0 310100 -13.772491 -13.772491 0.00019220328 0.0034735074 -0.0026594164 -0.00023748119 -13.772491 0 310200 -13.772491 -13.772491 -0.00049355691 -2.4666124e-06 -0.0017379054 0.00025970133 -13.772491 0 310297 -13.772491 -13.772491 -3.9323027e-09 -8.5527836e-08 2.0374168e-07 -1.3001075e-07 -13.772491 0 Loop time of 23.8733 on 1 procs for 706 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7716452444 -13.7724914581 -13.7724914581 Force two-norm initial, final = 0.123923 1.23539e-08 Force max component initial, final = 0.121513 2.58388e-09 Final line search alpha, max atom move = 0.5 1.29194e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.23 | 23.23 | 23.23 | 0.0 | 97.31 Neigh | 0.1401 | 0.1401 | 0.1401 | 0.0 | 0.59 Comm | 0.15379 | 0.15379 | 0.15379 | 0.0 | 0.64 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0014319 | 0.0014319 | 0.0014319 | 0.0 | 0.01 Other | | 0.3472 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137052 ave 137052 max 137052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137052 Ave neighs/atom = 1181.48 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310297 -13.780762 -13.780762 -13.263623 0.92051006 -0.54217939 -40.169201 -13.780762 0 310300 -13.780827 -13.780827 4.0121805 -7.8757746 -4.8016387 24.713955 -13.780827 0 310400 -13.78173 -13.78173 0.94130307 0.20696168 1.3139687 1.3029788 -13.78173 0 310500 -13.781754 -13.781754 -0.08355616 -0.044860029 -0.074598912 -0.13120954 -13.781754 0 310600 -13.781755 -13.781755 -0.071445622 -0.11316814 -0.034929553 -0.066239176 -13.781755 0 310700 -13.781755 -13.781755 -0.066563827 -0.047199259 -0.18783991 0.035347692 -13.781755 0 310800 -13.781755 -13.781755 0.025709312 0.010730521 0.055886141 0.010511273 -13.781755 0 310900 -13.781755 -13.781755 0.0012854421 0.0068504194 -0.0040206685 0.0010265755 -13.781755 0 311000 -13.781755 -13.781755 0.0071810957 0.0057836894 0.009901734 0.0058578637 -13.781755 0 311100 -13.781755 -13.781755 -0.00061863245 0.00020947585 0.00064097544 -0.0027063486 -13.781755 0 311200 -13.781755 -13.781755 -0.0010896183 -0.00097249861 -0.00097994198 -0.0013164143 -13.781755 0 311300 -13.781755 -13.781755 -0.00024799345 -0.00042539467 -0.0004847334 0.00016614772 -13.781755 0 311354 -13.781755 -13.781755 -1.9707998e-06 -1.6696747e-05 1.7907815e-05 -7.1234667e-06 -13.781755 0 Loop time of 32.071 on 1 procs for 1057 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7807615959 -13.7817551133 -13.7817551133 Force two-norm initial, final = 0.132708 7.34192e-07 Force max component initial, final = 0.130149 1.49386e-07 Final line search alpha, max atom move = 0.5 7.46931e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.245 | 31.245 | 31.245 | 0.0 | 97.43 Neigh | 0.23351 | 0.23351 | 0.23351 | 0.0 | 0.73 Comm | 0.19652 | 0.19652 | 0.19652 | 0.0 | 0.61 Output | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.00 Modify | 0.0021942 | 0.0021942 | 0.0021942 | 0.0 | 0.01 Other | | 0.3929 | | | 1.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137124 ave 137124 max 137124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137124 Ave neighs/atom = 1182.1 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 : 311354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311354 -13.790455 -13.790455 -13.795237 -0.055916837 -0.15547695 -41.174318 -13.790455 0 311400 -13.791448 -13.791448 -0.24951834 -0.14848163 -0.49707481 -0.10299859 -13.791448 0 311500 -13.791515 -13.791515 0.37114955 0.74353819 0.38074187 -0.010831412 -13.791515 0 311600 -13.791517 -13.791517 -0.26691102 -0.33884362 -0.1787695 -0.28311994 -13.791517 0 311700 -13.791517 -13.791517 0.068358504 0.022703245 -0.010006487 0.19237875 -13.791517 0 311800 -13.791517 -13.791517 0.12548962 0.17437502 0.060992175 0.14110165 -13.791517 0 311900 -13.791517 -13.791517 -0.00021825195 -0.00092976147 0.015143914 -0.014868909 -13.791517 0 312000 -13.791517 -13.791517 -0.020300244 -0.022641138 -0.017694009 -0.020565584 -13.791517 0 312100 -13.791517 -13.791517 0.0066648906 0.010616361 0.0095544445 -0.00017613347 -13.791517 0 312200 -13.791517 -13.791517 -0.0060738987 -0.0068990176 -0.0069768704 -0.0043458082 -13.791517 0 312300 -13.791517 -13.791517 0.00072624213 0.0005828078 0.0006496185 0.00094630009 -13.791517 0 312400 -13.791517 -13.791517 -0.00037225172 -0.00015886346 -0.00019508005 -0.00076281164 -13.791517 0 312411 -13.791517 -13.791517 -2.3238811e-07 1.5082282e-06 -1.7584651e-06 -4.4692742e-07 -13.791517 0 Loop time of 29.9845 on 1 procs for 1057 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7904550861 -13.7915169984 -13.7915169984 Force two-norm initial, final = 0.135977 2.59553e-07 Force max component initial, final = 0.133333 5.48863e-08 Final line search alpha, max atom move = 0.5 2.74432e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.314 | 29.314 | 29.314 | 0.0 | 97.76 Neigh | 0.13773 | 0.13773 | 0.13773 | 0.0 | 0.46 Comm | 0.1311 | 0.1311 | 0.1311 | 0.0 | 0.44 Output | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.00 Modify | 0.002135 | 0.002135 | 0.002135 | 0.0 | 0.01 Other | | 0.3993 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137222 ave 137222 max 137222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137222 Ave neighs/atom = 1182.95 Neighbor list builds = 58 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312411 -13.800077 -13.800077 -13.431566 -1.4794874 0.51360747 -39.328817 -13.800077 0 312500 -13.80103 -13.80103 0.76774753 0.87883132 0.56585616 0.85855511 -13.80103 0 312600 -13.801046 -13.801046 0.27984725 -0.15729647 0.81735718 0.17948105 -13.801046 0 312700 -13.80106 -13.80106 -0.09691946 -0.51560832 0.51535151 -0.29050157 -13.80106 0 312800 -13.801061 -13.801061 0.010460213 0.006224967 0.0074794953 0.017676176 -13.801061 0 312900 -13.801061 -13.801061 0.00031159124 0.0010649675 0.0022998762 -0.00243007 -13.801061 0 313000 -13.801061 -13.801061 -0.0068719334 -0.0066981272 -0.0075851261 -0.006332547 -13.801061 0 313100 -13.801061 -13.801061 0.00081007572 0.00036126834 -0.00085608892 0.0029250477 -13.801061 0 313182 -13.801061 -13.801061 1.5554995e-05 2.1147498e-05 -2.136375e-05 4.6881237e-05 -13.801061 0 Loop time of 24.488 on 1 procs for 771 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8000768807 -13.8010612706 -13.8010612706 Force two-norm initial, final = 0.129993 2.63766e-07 Force max component initial, final = 0.127287 1.51743e-07 Final line search alpha, max atom move = 0.5 7.58716e-08 Iterations, force evaluations = 771 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.808 | 23.808 | 23.808 | 0.0 | 97.22 Neigh | 0.079247 | 0.079247 | 0.079247 | 0.0 | 0.32 Comm | 0.16603 | 0.16603 | 0.16603 | 0.0 | 0.68 Output | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.00 Modify | 0.0017979 | 0.0017979 | 0.0017979 | 0.0 | 0.01 Other | | 0.4322 | | | 1.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137278 ave 137278 max 137278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137278 Ave neighs/atom = 1183.43 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313182 -13.808588 -13.808588 -11.697464 -3.1163507 1.6398529 -33.615893 -13.808588 0 313200 -13.809203 -13.809203 0.47055234 0.4484555 0.16680508 0.79639643 -13.809203 0 313300 -13.809304 -13.809304 -0.98071453 -0.91112214 -1.1264382 -0.90458329 -13.809304 0 313400 -13.809308 -13.809308 0.16267556 0.047995631 0.26569803 0.17433301 -13.809308 0 313500 -13.809308 -13.809308 -0.021310055 -0.075341317 -0.0081930581 0.019604211 -13.809308 0 313600 -13.80931 -13.80931 -0.054563819 0.018765217 -0.042681232 -0.13977544 -13.80931 0 313700 -13.80931 -13.80931 -0.007111979 -0.00066464635 -0.016684362 -0.0039869283 -13.80931 0 313775 -13.80931 -13.80931 -0.00034389378 -0.0010543153 0.0011088772 -0.0010862433 -13.80931 0 Loop time of 20.952 on 1 procs for 593 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 = -13.808588256 -13.8093096726 -13.8093096726 Force two-norm initial, final = 0.111621 7.61609e-06 Force max component initial, final = 0.108742 3.58548e-06 Final line search alpha, max atom move = 1 3.58548e-06 Iterations, force evaluations = 593 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.186 | 20.186 | 20.186 | 0.0 | 96.34 Neigh | 0.12861 | 0.12861 | 0.12861 | 0.0 | 0.61 Comm | 0.19295 | 0.19295 | 0.19295 | 0.0 | 0.92 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.00 Modify | 0.0015843 | 0.0015843 | 0.0015843 | 0.0 | 0.01 Other | | 0.4429 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137302 ave 137302 max 137302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137302 Ave neighs/atom = 1183.64 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313775 -13.814665 -13.814665 -8.3046886 -4.8326348 3.2082342 -23.289665 -13.814665 0 313800 -13.814971 -13.814971 2.018985 0.79678556 2.8702935 2.389876 -13.814971 0 313900 -13.815001 -13.815001 -0.36105418 -0.4307638 -0.58756774 -0.064830998 -13.815001 0 314000 -13.815004 -13.815004 0.036478052 0.10716793 -0.06402673 0.066292953 -13.815004 0 314100 -13.815005 -13.815005 0.0097926023 -0.032385595 -0.019340576 0.081103978 -13.815005 0 314200 -13.815006 -13.815006 -0.016535806 -0.033337466 0.0089595443 -0.025229495 -13.815006 0 314300 -13.815006 -13.815006 0.0013070012 0.0025339195 0.0034451956 -0.0020581114 -13.815006 0 314400 -13.815006 -13.815006 0.00025842314 -0.0001956192 0.0015960055 -0.00062511692 -13.815006 0 314481 -13.815006 -13.815006 -6.1959238e-07 6.4080348e-06 -1.4234639e-05 5.9678272e-06 -13.815006 0 Loop time of 20.8427 on 1 procs for 706 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8146646944 -13.8150058831 -13.8150058831 Force two-norm initial, final = 0.0791913 9.17576e-07 Force max component initial, final = 0.0753065 2.13925e-07 Final line search alpha, max atom move = 0.5 1.06963e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.183 | 20.183 | 20.183 | 0.0 | 96.84 Neigh | 0.043201 | 0.043201 | 0.043201 | 0.0 | 0.21 Comm | 0.17421 | 0.17421 | 0.17421 | 0.0 | 0.84 Output | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.00 Modify | 0.0020444 | 0.0020444 | 0.0020444 | 0.0 | 0.01 Other | | 0.4397 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137358 ave 137358 max 137358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137358 Ave neighs/atom = 1184.12 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 : 314481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314481 -13.817172 -13.817172 -3.4162254 -6.2088422 5.0429933 -9.0828273 -13.817172 0 314500 -13.817212 -13.817212 0.8391316 0.20174433 0.58007493 1.7355755 -13.817212 0 314600 -13.817223 -13.817223 0.075007001 0.28577829 0.098690412 -0.1594477 -13.817223 0 314700 -13.817224 -13.817224 -0.047790743 -0.01600794 0.15885537 -0.28621966 -13.817224 0 314800 -13.817224 -13.817224 -0.033674397 -0.027902974 0.013241836 -0.086362053 -13.817224 0 314900 -13.817224 -13.817224 -0.014333068 -0.01504461 -0.025129162 -0.002825433 -13.817224 0 315000 -13.817224 -13.817224 0.017792115 0.0016803651 0.016881238 0.034814742 -13.817224 0 315100 -13.817224 -13.817224 0.0010481264 0.0018140774 0.0027868534 -0.0014565514 -13.817224 0 315200 -13.817224 -13.817224 0.00016653627 7.7679807e-05 0.00040553863 1.6390356e-05 -13.817224 0 315300 -13.817224 -13.817224 5.0786201e-05 0.00041571227 0.00035325492 -0.00061660859 -13.817224 0 315400 -13.817224 -13.817224 1.0667662e-06 -9.8688715e-07 -2.4342512e-06 6.6214369e-06 -13.817224 0 315500 -13.817224 -13.817224 -6.0077598e-06 -3.0109759e-06 -6.862323e-06 -8.1499805e-06 -13.817224 0 315538 -13.817224 -13.817224 1.0736851e-10 3.3377918e-10 -4.8327075e-10 4.715971e-10 -13.817224 0 Loop time of 34.4542 on 1 procs for 1057 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8171721233 -13.8172240938 -13.8172240938 Force two-norm initial, final = 0.0396125 2.45439e-10 Force max component initial, final = 0.0293608 6.19311e-11 Final line search alpha, max atom move = 0.5 3.09656e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.418 | 33.418 | 33.418 | 0.0 | 96.99 Neigh | 0.029187 | 0.029187 | 0.029187 | 0.0 | 0.08 Comm | 0.38865 | 0.38865 | 0.38865 | 0.0 | 1.13 Output | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.00 Modify | 0.0034733 | 0.0034733 | 0.0034733 | 0.0 | 0.01 Other | | 0.6144 | | | 1.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137406 ave 137406 max 137406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137406 Ave neighs/atom = 1184.53 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 : 315538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315538 -13.81588 -13.81588 1.9169633 -7.021572 6.6996727 6.0727892 -13.81588 0 315600 -13.815905 -13.815905 -0.10585621 -0.31832963 -0.059235499 0.059996508 -13.815905 0 315700 -13.815905 -13.815905 -0.029407834 -0.024663117 -0.051401851 -0.012158536 -13.815905 0 315800 -13.815905 -13.815905 -0.00013547343 -0.00014728981 5.494663e-05 -0.0003140771 -13.815905 0 315815 -13.815905 -13.815905 0.00018614442 5.0692522e-05 0.00037418986 0.00013355087 -13.815905 0 Loop time of 9.2012 on 1 procs for 277 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.815880317 -13.8159054976 -13.8159054976 Force two-norm initial, final = 0.0372365 1.57081e-06 Force max component initial, final = 0.0226952 1.20935e-06 Final line search alpha, max atom move = 1 1.20935e-06 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9303 | 8.9303 | 8.9303 | 0.0 | 97.06 Neigh | 0.025254 | 0.025254 | 0.025254 | 0.0 | 0.27 Comm | 0.077344 | 0.077344 | 0.077344 | 0.0 | 0.84 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.01 Other | | 0.1672 | | | 1.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137526 ave 137526 max 137526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137526 Ave neighs/atom = 1185.57 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315815 -13.811679 -13.811679 6.3147153 -7.1688849 7.6596335 18.453397 -13.811679 0 315900 -13.811871 -13.811871 -0.078578558 -0.95835395 0.25322946 0.46938881 -13.811871 0 316000 -13.811872 -13.811872 -0.075864496 -0.082308548 -0.085093396 -0.060191542 -13.811872 0 316100 -13.811872 -13.811872 -0.02591776 0.033125241 -0.063817702 -0.047060819 -13.811872 0 316200 -13.811872 -13.811872 -0.0003733722 -0.00051926066 0.00013187712 -0.00073273305 -13.811872 0 316300 -13.811872 -13.811872 -3.3694444e-05 -2.2653524e-05 -3.9518303e-05 -3.8911505e-05 -13.811872 0 316400 -13.811872 -13.811872 -3.7634066e-06 -4.196347e-06 -5.224329e-06 -1.8695438e-06 -13.811872 0 316495 -13.811872 -13.811872 5.4594297e-09 4.0764097e-09 1.5835246e-08 -3.533367e-09 -13.811872 0 Loop time of 21.3165 on 1 procs for 680 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8116788268 -13.8118724743 -13.8118724743 Force two-norm initial, final = 0.0697674 5.60462e-11 Force max component initial, final = 0.0596487 5.11885e-11 Final line search alpha, max atom move = 1 5.11885e-11 Iterations, force evaluations = 680 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.68 | 20.68 | 20.68 | 0.0 | 97.01 Neigh | 0.046399 | 0.046399 | 0.046399 | 0.0 | 0.22 Comm | 0.16596 | 0.16596 | 0.16596 | 0.0 | 0.78 Output | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.00 Modify | 0.0022762 | 0.0022762 | 0.0022762 | 0.0 | 0.01 Other | | 0.4215 | | | 1.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137483 ave 137483 max 137483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137483 Ave neighs/atom = 1185.2 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 : 316495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316495 -13.806617 -13.806617 8.1362252 1.6792689 -0.11677383 22.846181 -13.806617 0 316500 -13.806766 -13.806766 -28.111116 -34.501164 -35.583984 -14.2482 -13.806766 0 316600 -13.806896 -13.806896 0.33062388 0.64335098 0.47262152 -0.12410088 -13.806896 0 316700 -13.806898 -13.806898 -0.055613176 -0.12298736 -0.048903742 0.0050515782 -13.806898 0 316800 -13.806898 -13.806898 0.0015886402 0.0020404796 -0.00071668839 0.0034421293 -13.806898 0 316851 -13.806898 -13.806898 3.4866168e-05 3.7640622e-05 2.941249e-05 3.7545392e-05 -13.806898 0 Loop time of 13.4733 on 1 procs for 356 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8066173339 -13.8068980229 -13.8068980229 Force two-norm initial, final = 0.0756581 5.14416e-07 Force max component initial, final = 0.0738623 1.21725e-07 Final line search alpha, max atom move = 0.5 6.08624e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.906 | 12.906 | 12.906 | 0.0 | 95.79 Neigh | 0.14397 | 0.14397 | 0.14397 | 0.0 | 1.07 Comm | 0.13793 | 0.13793 | 0.13793 | 0.0 | 1.02 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.00 Modify | 0.0059307 | 0.0059307 | 0.0059307 | 0.0 | 0.04 Other | | 0.2791 | | | 2.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137355 ave 137355 max 137355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137355 Ave neighs/atom = 1184.09 Neighbor list builds = 25 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 : 316851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316851 -13.800337 -13.800337 9.9506173 -6.0287396 6.7937189 29.086873 -13.800337 0 316900 -13.800771 -13.800771 1.4448213 1.8603097 0.52225723 1.9518971 -13.800771 0 317000 -13.800784 -13.800784 -0.23391166 -0.035275705 -0.21055503 -0.45590425 -13.800784 0 317100 -13.800785 -13.800785 -0.13215419 -0.091088937 -0.33583548 0.03046186 -13.800785 0 317200 -13.800785 -13.800785 -0.033270568 -0.0086290004 -0.0079559321 -0.083226773 -13.800785 0 317300 -13.800785 -13.800785 0.00083520844 0.002574098 -0.0019256542 0.0018571814 -13.800785 0 317400 -13.800785 -13.800785 0.00035912237 0.00066244815 -0.0020136602 0.0024285791 -13.800785 0 317500 -13.800785 -13.800785 0.00067549297 -0.00075070941 0.00096623661 0.0018109517 -13.800785 0 317600 -13.800785 -13.800785 0.00020799207 0.00029549535 0.00023677131 9.1709534e-05 -13.800785 0 317700 -13.800785 -13.800785 3.9021364e-06 1.965811e-05 1.9360989e-05 -2.731269e-05 -13.800785 0 317800 -13.800785 -13.800785 -4.2893652e-07 9.2562598e-08 2.4342215e-07 -1.6227943e-06 -13.800785 0 317900 -13.800785 -13.800785 -4.0048784e-07 -2.797679e-07 -1.5716977e-07 -7.6452583e-07 -13.800785 0 318000 -13.800785 -13.800785 3.1979057e-09 -1.6895267e-09 4.3444448e-09 6.9387991e-09 -13.800785 0 318100 -13.800785 -13.800785 6.8484828e-09 1.2547636e-08 5.6766179e-09 2.3211948e-09 -13.800785 0 318147 -13.800785 -13.800785 1.0920951e-09 -4.7641247e-12 1.4736183e-09 1.8074312e-09 -13.800785 0 Loop time of 37.2056 on 1 procs for 1296 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8003373552 -13.8007850659 -13.8007850659 Force two-norm initial, final = 0.100485 7.56122e-12 Force max component initial, final = 0.0940622 5.84456e-12 Final line search alpha, max atom move = 1 5.84456e-12 Iterations, force evaluations = 1296 2588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.097 | 36.097 | 36.097 | 0.0 | 97.02 Neigh | 0.067647 | 0.067647 | 0.067647 | 0.0 | 0.18 Comm | 0.29868 | 0.29868 | 0.29868 | 0.0 | 0.80 Output | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.00 Modify | 0.0038989 | 0.0038989 | 0.0038989 | 0.0 | 0.01 Other | | 0.7371 | | | 1.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137331 ave 137331 max 137331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137331 Ave neighs/atom = 1183.89 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 : 318147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318147 -13.794012 -13.794012 10.368201 -5.5268169 6.2183708 30.413049 -13.794012 0 318200 -13.79447 -13.79447 -0.88147583 -0.59843313 -1.2695122 -0.77648214 -13.79447 0 318300 -13.794481 -13.794481 0.25210203 0.68261511 -0.040819993 0.11451096 -13.794481 0 318400 -13.794486 -13.794486 0.27796333 0.4240355 0.38608991 0.023764582 -13.794486 0 318500 -13.794488 -13.794488 0.25880272 1.6819118 -0.0088621125 -0.89664156 -13.794488 0 318600 -13.79449 -13.79449 -0.0036423652 -0.001627444 -0.0034525202 -0.0058471314 -13.79449 0 318700 -13.79449 -13.79449 -0.00029000619 0.00066945499 8.4278957e-05 -0.0016237525 -13.79449 0 318800 -13.79449 -13.79449 -0.00084955274 -0.0017424233 -0.00022718649 -0.00057904848 -13.79449 0 318853 -13.79449 -13.79449 -3.8165239e-07 7.9322768e-05 -6.3037604e-05 -1.7430122e-05 -13.79449 0 Loop time of 22.2958 on 1 procs for 706 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7940115619 -13.794490158 -13.794490158 Force two-norm initial, final = 0.104013 7.51677e-07 Force max component initial, final = 0.0983817 2.56717e-07 Final line search alpha, max atom move = 0.5 1.28358e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.569 | 21.569 | 21.569 | 0.0 | 96.74 Neigh | 0.10901 | 0.10901 | 0.10901 | 0.0 | 0.49 Comm | 0.26282 | 0.26282 | 0.26282 | 0.0 | 1.18 Output | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.00 Modify | 0.0023041 | 0.0023041 | 0.0023041 | 0.0 | 0.01 Other | | 0.3526 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137252 ave 137252 max 137252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137252 Ave neighs/atom = 1183.21 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 : 318853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318853 -13.788233 -13.788233 9.7485287 -4.7622964 5.3995244 28.608358 -13.788233 0 318900 -13.78863 -13.78863 -0.20590812 0.32471442 -0.76264631 -0.17979248 -13.78863 0 319000 -13.78865 -13.78865 -0.0080400316 -0.030247242 0.040669236 -0.034542088 -13.78865 0 319100 -13.78865 -13.78865 -0.029159417 0.0034997621 -0.026302081 -0.064675933 -13.78865 0 319200 -13.78865 -13.78865 -0.00058728658 -0.0012488532 -0.0023907074 0.0018777009 -13.78865 0 319300 -13.78865 -13.78865 0.00012385578 0.00040604714 -0.00040176458 0.00036728479 -13.78865 0 319400 -13.78865 -13.78865 -0.0007128056 -0.00088892784 -0.0014514892 0.00020200024 -13.78865 0 319500 -13.78865 -13.78865 0.00017451232 1.0187203e-05 -0.00017814584 0.0006914956 -13.78865 0 319600 -13.78865 -13.78865 0.00040750543 0.0004334763 0.00063747318 0.00015156682 -13.78865 0 319700 -13.78865 -13.78865 0.0001369288 0.00025447832 -0.00015732047 0.00031362854 -13.78865 0 319766 -13.78865 -13.78865 -2.8034153e-08 -1.3624557e-05 1.3295339e-05 2.4511577e-07 -13.78865 0 Loop time of 26.7807 on 1 procs for 913 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7882326975 -13.7886499985 -13.7886499985 Force two-norm initial, final = 0.0973216 7.25087e-08 Force max component initial, final = 0.0925747 4.41065e-08 Final line search alpha, max atom move = 0.5 2.20533e-08 Iterations, force evaluations = 913 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.833 | 25.833 | 25.833 | 0.0 | 96.46 Neigh | 0.084514 | 0.084514 | 0.084514 | 0.0 | 0.32 Comm | 0.3092 | 0.3092 | 0.3092 | 0.0 | 1.15 Output | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.00 Modify | 0.003535 | 0.003535 | 0.003535 | 0.0 | 0.01 Other | | 0.5498 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137236 ave 137236 max 137236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137236 Ave neighs/atom = 1183.07 Neighbor list builds = 27 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 : 319766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319766 -13.783316 -13.783316 8.3729926 -3.9884048 4.3899611 24.717422 -13.783316 0 319800 -13.783607 -13.783607 0.069599072 -0.18080204 0.0031469369 0.38645233 -13.783607 0 319900 -13.783628 -13.783628 0.014269067 -0.097799307 0.11658802 0.024018485 -13.783628 0 320000 -13.783628 -13.783628 -0.027768998 -0.0221669 -0.0056083091 -0.055531784 -13.783628 0 320100 -13.783628 -13.783628 -0.035446079 -0.05522702 0.023226221 -0.074337438 -13.783628 0 320200 -13.783628 -13.783628 -0.0073759498 -0.016867711 -0.003139524 -0.0021206148 -13.783628 0 320300 -13.783628 -13.783628 -0.00028350986 -0.0001595561 -0.00083385973 0.00014288624 -13.783628 0 320400 -13.783628 -13.783628 -2.3698434e-05 1.0813825e-05 -3.9789433e-05 -4.2119693e-05 -13.783628 0 320405 -13.783628 -13.783628 4.2213005e-05 3.344569e-05 6.9670652e-05 2.3522671e-05 -13.783628 0 Loop time of 21.0752 on 1 procs for 639 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 = -13.783316409 -13.7836278307 -13.7836278307 Force two-norm initial, final = 0.083867 2.61797e-07 Force max component initial, final = 0.0800096 2.25577e-07 Final line search alpha, max atom move = 1 2.25577e-07 Iterations, force evaluations = 639 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.22 | 20.22 | 20.22 | 0.0 | 95.94 Neigh | 0.11395 | 0.11395 | 0.11395 | 0.0 | 0.54 Comm | 0.23966 | 0.23966 | 0.23966 | 0.0 | 1.14 Output | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.00 Modify | 0.0025544 | 0.0025544 | 0.0025544 | 0.0 | 0.01 Other | | 0.498 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137164 ave 137164 max 137164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137164 Ave neighs/atom = 1182.45 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 : 320405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320405 -13.779411 -13.779411 6.676378 -3.1284085 3.368288 19.789255 -13.779411 0 320500 -13.779612 -13.779612 -0.076968414 -0.15706417 -0.45129574 0.37745466 -13.779612 0 320600 -13.779612 -13.779612 0.0052314193 0.014783258 -0.00059184992 0.0015028498 -13.779612 0 320700 -13.779612 -13.779612 -0.0026296898 -0.001383273 -0.002879446 -0.0036263505 -13.779612 0 320800 -13.779612 -13.779612 0.00076166255 0.00097530404 0.00060287497 0.00070680865 -13.779612 0 320900 -13.779612 -13.779612 -7.9146294e-05 -0.00036353022 5.2311089e-05 7.3780248e-05 -13.779612 0 321000 -13.779612 -13.779612 -6.3315141e-06 -1.2921621e-05 2.3960676e-05 -3.0033598e-05 -13.779612 0 321100 -13.779612 -13.779612 8.2614996e-06 9.9703609e-06 3.4858495e-06 1.1328288e-05 -13.779612 0 321110 -13.779612 -13.779612 7.5379444e-10 -1.863859e-09 1.6650555e-09 2.4601868e-09 -13.779612 0 Loop time of 18.6794 on 1 procs for 705 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.779411455 -13.7796121211 -13.7796121211 Force two-norm initial, final = 0.067035 1.33036e-09 Force max component initial, final = 0.0640755 2.49771e-10 Final line search alpha, max atom move = 1 2.49771e-10 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.983 | 17.983 | 17.983 | 0.0 | 96.27 Neigh | 0.033799 | 0.033799 | 0.033799 | 0.0 | 0.18 Comm | 0.22194 | 0.22194 | 0.22194 | 0.0 | 1.19 Output | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.00 Modify | 0.0029168 | 0.0029168 | 0.0029168 | 0.0 | 0.02 Other | | 0.4368 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137148 ave 137148 max 137148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137148 Ave neighs/atom = 1182.31 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 : 321110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321110 -13.776584 -13.776584 4.8846488 -2.1836908 2.4011811 14.436456 -13.776584 0 321200 -13.77669 -13.77669 -0.093749329 -0.071600042 -0.15500929 -0.054638657 -13.77669 0 321300 -13.776691 -13.776691 0.02136869 -0.033522071 0.037312009 0.060316133 -13.776691 0 321400 -13.776691 -13.776691 0.0090938343 0.057987351 -0.030966712 0.00026086409 -13.776691 0 321500 -13.776691 -13.776691 -0.00050005636 0.0037518719 0.00086810672 -0.0061201477 -13.776691 0 321600 -13.776691 -13.776691 0.0029232587 0.0055809021 0.0019490325 0.0012398414 -13.776691 0 321700 -13.776691 -13.776691 -9.6222813e-05 -8.436367e-05 0.00017693163 -0.0003812364 -13.776691 0 321800 -13.776691 -13.776691 -4.6915425e-06 2.7029964e-06 -3.8784888e-06 -1.2899135e-05 -13.776691 0 321821 -13.776691 -13.776691 -7.8884638e-08 3.8963566e-07 -6.3440813e-07 8.1185624e-09 -13.776691 0 Loop time of 21.4584 on 1 procs for 711 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7765840065 -13.7766909461 -13.7766909461 Force two-norm initial, final = 0.048818 3.38309e-09 Force max component initial, final = 0.0467546 2.05494e-09 Final line search alpha, max atom move = 0.5 1.02747e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.737 | 20.737 | 20.737 | 0.0 | 96.64 Neigh | 0.035662 | 0.035662 | 0.035662 | 0.0 | 0.17 Comm | 0.21347 | 0.21347 | 0.21347 | 0.0 | 0.99 Output | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.00 Modify | 0.0027502 | 0.0027502 | 0.0027502 | 0.0 | 0.01 Other | | 0.4689 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137092 ave 137092 max 137092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137092 Ave neighs/atom = 1181.83 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 : 321821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321821 -13.77486 -13.77486 2.9459397 -1.3786082 1.4222839 8.7941434 -13.77486 0 321900 -13.774897 -13.774897 -0.056637902 -0.28908636 0.058455901 0.060716754 -13.774897 0 322000 -13.774899 -13.774899 0.042526105 0.0070094196 0.26703261 -0.14646372 -13.774899 0 322100 -13.7749 -13.7749 0.023845721 0.032145682 0.085715157 -0.046323675 -13.7749 0 322200 -13.7749 -13.7749 0.011524489 -0.024432533 0.040633534 0.018372466 -13.7749 0 322300 -13.7749 -13.7749 0.0031967336 -0.0038578394 0.003556158 0.0098918822 -13.7749 0 322400 -13.7749 -13.7749 0.0027436843 0.0018492237 0.00052109617 0.0058607331 -13.7749 0 322500 -13.7749 -13.7749 0.00093964214 -0.00080493907 0.00065501965 0.0029688459 -13.7749 0 322600 -13.7749 -13.7749 0.00013543026 -5.7527508e-05 -0.00032103504 0.00078485333 -13.7749 0 322700 -13.7749 -13.7749 2.7691257e-06 -2.2128357e-06 2.7295507e-06 7.7906622e-06 -13.7749 0 322800 -13.7749 -13.7749 7.752674e-07 1.7246012e-06 9.1731918e-07 -3.1611823e-07 -13.7749 0 322900 -13.7749 -13.7749 1.1959288e-10 7.6777764e-10 7.6926712e-10 -1.1782661e-09 -13.7749 0 322904 -13.7749 -13.7749 -4.7473719e-11 -1.6738477e-10 9.1130433e-11 -6.6166821e-11 -13.7749 0 Loop time of 31.3596 on 1 procs for 1083 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7748599144 -13.7749001491 -13.7749001491 Force two-norm initial, final = 0.0297415 1.41309e-12 Force max component initial, final = 0.0284861 5.42261e-13 Final line search alpha, max atom move = 0.5 2.71131e-13 Iterations, force evaluations = 1083 2165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.297 | 30.297 | 30.297 | 0.0 | 96.61 Neigh | 0.03849 | 0.03849 | 0.03849 | 0.0 | 0.12 Comm | 0.35427 | 0.35427 | 0.35427 | 0.0 | 1.13 Output | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.00 Modify | 0.0043099 | 0.0043099 | 0.0043099 | 0.0 | 0.01 Other | | 0.6643 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137061 ave 137061 max 137061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137061 Ave neighs/atom = 1181.56 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 : 322904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322904 -13.774246 -13.774246 1.0739415 -0.45425358 0.51683488 3.1592432 -13.774246 0 323000 -13.774252 -13.774252 0.016096357 0.00018343746 0.014923297 0.033182336 -13.774252 0 323100 -13.774252 -13.774252 0.0021518543 0.00037785331 0.0025244294 0.0035532801 -13.774252 0 323200 -13.774252 -13.774252 -1.8463776e-05 -0.0001984547 -0.00015891391 0.00030197728 -13.774252 0 323259 -13.774252 -13.774252 1.1523662e-09 1.2369386e-06 -9.5049661e-07 -2.8298491e-07 -13.774252 0 Loop time of 10.0309 on 1 procs for 355 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7742462844 -13.7742515664 -13.7742515664 Force two-norm initial, final = 0.0106691 5.32646e-08 Force max component initial, final = 0.0102345 1.17493e-08 Final line search alpha, max atom move = 0.5 5.87465e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6845 | 9.6845 | 9.6845 | 0.0 | 96.55 Neigh | 0.0086501 | 0.0086501 | 0.0086501 | 0.0 | 0.09 Comm | 0.11934 | 0.11934 | 0.11934 | 0.0 | 1.19 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.0014179 | 0.0014179 | 0.0014179 | 0.0 | 0.01 Other | | 0.2167 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137027 ave 137027 max 137027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137027 Ave neighs/atom = 1181.27 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323259 -13.774745 -13.774745 -0.79010933 0.38572528 -0.37419683 -2.3818564 -13.774745 0 323300 -13.774748 -13.774748 -0.019777283 -0.044721147 -0.036371794 0.021761094 -13.774748 0 323400 -13.774748 -13.774748 0.0022728789 -0.010243263 -0.0073077868 0.024369686 -13.774748 0 323500 -13.774748 -13.774748 0.0058676514 0.005626187 0.0050845543 0.006892213 -13.774748 0 323600 -13.774748 -13.774748 0.0012145199 0.0035228634 0.0028176076 -0.0026969112 -13.774748 0 323615 -13.774748 -13.774748 9.8844934e-05 0.00010254427 8.3245052e-05 0.00011074548 -13.774748 0 Loop time of 10.1993 on 1 procs for 356 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.77474497 -13.7747479926 -13.7747479926 Force two-norm initial, final = 0.00805433 1.63952e-06 Force max component initial, final = 0.00771646 3.60435e-07 Final line search alpha, max atom move = 0.5 1.80218e-07 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8667 | 9.8667 | 9.8667 | 0.0 | 96.74 Neigh | 0.016367 | 0.016367 | 0.016367 | 0.0 | 0.16 Comm | 0.089498 | 0.089498 | 0.089498 | 0.0 | 0.88 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.00 Modify | 0.0014646 | 0.0014646 | 0.0014646 | 0.0 | 0.01 Other | | 0.2249 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137019 ave 137019 max 137019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137019 Ave neighs/atom = 1181.2 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323615 -13.776354 -13.776354 -2.5776162 1.2189462 -1.2401103 -7.7116844 -13.776354 0 323700 -13.776387 -13.776387 0.050764369 0.26743979 -0.023185502 -0.091961178 -13.776387 0 323800 -13.776387 -13.776387 0.0021650534 0.0028386597 0.001572375 0.0020841256 -13.776387 0 323900 -13.776387 -13.776387 -0.00022975722 -0.00021409677 -0.00045651057 -1.8664325e-05 -13.776387 0 323970 -13.776387 -13.776387 -9.0569166e-07 -8.0819483e-07 -3.3659439e-07 -1.5722858e-06 -13.776387 0 Loop time of 10.862 on 1 procs for 355 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7763542776 -13.7763869431 -13.7763869431 Force two-norm initial, final = 0.0260839 1.22239e-07 Force max component initial, final = 0.0249827 2.80428e-08 Final line search alpha, max atom move = 0.5 1.40214e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.483 | 10.483 | 10.483 | 0.0 | 96.51 Neigh | 0.019696 | 0.019696 | 0.019696 | 0.0 | 0.18 Comm | 0.15006 | 0.15006 | 0.15006 | 0.0 | 1.38 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.001519 | 0.001519 | 0.001519 | 0.0 | 0.01 Other | | 0.2073 | | | 1.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137025 ave 137025 max 137025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137025 Ave neighs/atom = 1181.25 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 : 323970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323970 -13.779067 -13.779067 -4.2607405 2.0414673 -2.0593757 -12.764313 -13.779067 0 324000 -13.779153 -13.779153 -0.10983232 -0.10904472 -0.085300347 -0.13515189 -13.779153 0 324100 -13.779159 -13.779159 0.19319898 0.2569558 0.17124827 0.15139287 -13.779159 0 324200 -13.779159 -13.779159 0.01951606 0.021837177 0.00096370553 0.035747297 -13.779159 0 324300 -13.779159 -13.779159 -0.0048264665 0.0087983709 0.0061376448 -0.029415415 -13.779159 0 324400 -13.779159 -13.779159 0.00020436383 0.0020134771 -0.0026086284 0.0012082428 -13.779159 0 324500 -13.779159 -13.779159 0.0012180759 0.002160609 1.6474757e-05 0.001477144 -13.779159 0 324600 -13.779159 -13.779159 0.0016644715 0.0024204202 0.0021847724 0.00038822197 -13.779159 0 324700 -13.779159 -13.779159 0.00024640602 0.00021429942 7.2209205e-05 0.00045270943 -13.779159 0 324800 -13.779159 -13.779159 -3.8933968e-06 -2.3612311e-06 -1.1524849e-05 2.2058899e-06 -13.779159 0 324900 -13.779159 -13.779159 -6.8068329e-08 -7.5740165e-08 -9.3354335e-08 -3.5110488e-08 -13.779159 0 324934 -13.779159 -13.779159 -2.5771829e-10 7.8444594e-09 1.8798319e-08 -2.7415933e-08 -13.779159 0 Loop time of 26.9133 on 1 procs for 964 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 = -13.779067036 -13.7791587629 -13.7791587629 Force two-norm initial, final = 0.0431944 1.1078e-10 Force max component initial, final = 0.0413471 8.88087e-11 Final line search alpha, max atom move = 1 8.88087e-11 Iterations, force evaluations = 964 1925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.915 | 25.915 | 25.915 | 0.0 | 96.29 Neigh | 0.079324 | 0.079324 | 0.079324 | 0.0 | 0.29 Comm | 0.3096 | 0.3096 | 0.3096 | 0.0 | 1.15 Output | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.00 Modify | 0.033954 | 0.033954 | 0.033954 | 0.0 | 0.13 Other | | 0.5747 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137138 ave 137138 max 137138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137138 Ave neighs/atom = 1182.22 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 : 324934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324934 -13.782857 -13.782857 -5.8962287 2.7210901 -2.9160517 -17.493724 -13.782857 0 325000 -13.783027 -13.783027 -0.72851111 -0.42200426 -0.96803511 -0.79549396 -13.783027 0 325100 -13.783033 -13.783033 -0.02171314 0.036100882 -0.044618997 -0.056621305 -13.783033 0 325200 -13.783033 -13.783033 -0.0047462911 0.029303359 0.05274377 -0.096286002 -13.783033 0 325300 -13.783033 -13.783033 -0.00018521284 -5.5576096e-05 -0.00067618411 0.00017612168 -13.783033 0 325400 -13.783033 -13.783033 0.0018241056 -0.0013843925 0.0039698098 0.0028868996 -13.783033 0 325500 -13.783033 -13.783033 0.00085731011 1.8706687e-05 -1.6268563e-05 0.0025694922 -13.783033 0 325600 -13.783033 -13.783033 7.5120716e-05 0.00019911401 -0.00012787308 0.00015412122 -13.783033 0 325643 -13.783033 -13.783033 -1.9304989e-05 5.9796989e-06 -4.9829943e-05 -1.4064723e-05 -13.783033 0 Loop time of 19.4791 on 1 procs for 709 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7828569553 -13.7830326858 -13.7830326858 Force two-norm initial, final = 0.059207 2.93276e-07 Force max component initial, final = 0.0566577 1.61354e-07 Final line search alpha, max atom move = 0.5 8.06772e-08 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.745 | 18.745 | 18.745 | 0.0 | 96.23 Neigh | 0.082284 | 0.082284 | 0.082284 | 0.0 | 0.42 Comm | 0.18509 | 0.18509 | 0.18509 | 0.0 | 0.95 Output | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.00 Modify | 0.0027499 | 0.0027499 | 0.0027499 | 0.0 | 0.01 Other | | 0.4638 | | | 2.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136986 ave 136986 max 136986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136986 Ave neighs/atom = 1180.91 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 : 325643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325643 -13.787655 -13.787655 -7.3427182 3.4154927 -3.7496732 -21.693974 -13.787655 0 325700 -13.787922 -13.787922 0.053008288 -0.10612172 0.4756083 -0.21046171 -13.787922 0 325800 -13.78793 -13.78793 -0.027816639 -0.047148141 -0.037573216 0.001271439 -13.78793 0 325900 -13.78793 -13.78793 0.020663967 0.034501566 0.013950745 0.013539589 -13.78793 0 326000 -13.78793 -13.78793 9.0627443e-06 0.00073174044 -0.00045089577 -0.00025365644 -13.78793 0 326100 -13.78793 -13.78793 7.4679935e-06 2.5484617e-05 -3.3810427e-05 3.0729791e-05 -13.78793 0 326200 -13.78793 -13.78793 -7.522449e-07 4.9044508e-07 -1.834435e-06 -9.1274479e-07 -13.78793 0 326300 -13.78793 -13.78793 1.6002035e-09 -4.0617727e-09 -5.1869142e-09 1.4049297e-08 -13.78793 0 326366 -13.78793 -13.78793 5.2960021e-11 5.7495968e-11 1.9598437e-11 8.1785658e-11 -13.78793 0 Loop time of 19.6838 on 1 procs for 723 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 = -13.7876553974 -13.7879303768 -13.7879303768 Force two-norm initial, final = 0.073506 4.88774e-13 Force max component initial, final = 0.0702455 2.64831e-13 Final line search alpha, max atom move = 1 2.64831e-13 Iterations, force evaluations = 723 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.974 | 18.974 | 18.974 | 0.0 | 96.40 Neigh | 0.080466 | 0.080466 | 0.080466 | 0.0 | 0.41 Comm | 0.23057 | 0.23057 | 0.23057 | 0.0 | 1.17 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.00 Modify | 0.0028841 | 0.0028841 | 0.0028841 | 0.0 | 0.01 Other | | 0.3951 | | | 2.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136986 ave 136986 max 136986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136986 Ave neighs/atom = 1180.91 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 : 326366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326366 -13.793309 -13.793309 -8.4823795 4.0598106 -4.5811236 -24.925825 -13.793309 0 326400 -13.793654 -13.793654 0.14546895 0.30265596 0.16770797 -0.033957069 -13.793654 0 326500 -13.793678 -13.793678 0.098202671 0.060392624 0.065951627 0.16826376 -13.793678 0 326600 -13.793679 -13.793679 0.12923947 0.29576046 0.30479824 -0.21284029 -13.793679 0 326700 -13.79368 -13.79368 0.0032197437 0.090983877 -0.076285769 -0.0050388762 -13.79368 0 326800 -13.79368 -13.79368 -0.039906993 -0.011141027 -0.052615328 -0.055964625 -13.79368 0 326900 -13.79368 -13.79368 -0.02156535 -0.033391978 -0.012654454 -0.018649619 -13.79368 0 327000 -13.79368 -13.79368 -0.0056995469 -0.0070715224 -0.011237467 0.0012103487 -13.79368 0 327100 -13.79368 -13.79368 -0.00083756585 0.00083813642 0.0015920214 -0.0049428554 -13.79368 0 327200 -13.79368 -13.79368 -0.00081297382 -0.00031270883 -0.0019945591 -0.00013165357 -13.79368 0 327300 -13.79368 -13.79368 -0.00020677513 -0.001774574 0.0018068111 -0.00065256246 -13.79368 0 327400 -13.79368 -13.79368 0.00031495374 0.0021372168 -0.0023554737 0.0011631181 -13.79368 0 327500 -13.79368 -13.79368 3.5325249e-05 0.00018234276 3.3473763e-05 -0.00010984078 -13.79368 0 327593 -13.79368 -13.79368 1.630597e-07 2.5248475e-07 8.5529741e-07 -6.1860307e-07 -13.79368 0 Loop time of 33.0195 on 1 procs for 1227 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7933089723 -13.7936800134 -13.7936800134 Force two-norm initial, final = 0.0846746 5.44222e-09 Force max component initial, final = 0.0806879 2.76797e-09 Final line search alpha, max atom move = 0.5 1.38398e-09 Iterations, force evaluations = 1227 2451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.809 | 31.809 | 31.809 | 0.0 | 96.33 Neigh | 0.11869 | 0.11869 | 0.11869 | 0.0 | 0.36 Comm | 0.36373 | 0.36373 | 0.36373 | 0.0 | 1.10 Output | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.00 Modify | 0.0080736 | 0.0080736 | 0.0080736 | 0.0 | 0.02 Other | | 0.7195 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137114 ave 137114 max 137114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137114 Ave neighs/atom = 1182.02 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 : 327593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327593 -13.799513 -13.799513 -9.0879649 4.6602301 -5.2796188 -26.644506 -13.799513 0 327600 -13.7998 -13.7998 -1.7394433 -2.7545501 -2.9006511 0.43687128 -13.7998 0 327700 -13.79993 -13.79993 -0.26900516 0.27288508 -1.6072849 0.5273843 -13.79993 0 327800 -13.799942 -13.799942 0.16341694 -0.26912078 0.2494589 0.50991272 -13.799942 0 327900 -13.799944 -13.799944 -0.14251789 -0.30279971 0.083465319 -0.20821929 -13.799944 0 328000 -13.799946 -13.799946 0.022639211 0.0040222503 0.041327045 0.022568337 -13.799946 0 328100 -13.799946 -13.799946 0.0041497121 0.00095289171 0.0062994357 0.0051968089 -13.799946 0 328189 -13.799946 -13.799946 -8.4858013e-05 -0.00021959531 -7.4891621e-06 -2.7489569e-05 -13.799946 0 Loop time of 14.4548 on 1 procs for 596 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 = -13.7995133307 -13.7999461695 -13.7999461695 Force two-norm initial, final = 0.090908 1.2006e-06 Force max component initial, final = 0.0862241 7.10305e-07 Final line search alpha, max atom move = 1 7.10305e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.903 | 13.903 | 13.903 | 0.0 | 96.18 Neigh | 0.11267 | 0.11267 | 0.11267 | 0.0 | 0.78 Comm | 0.15388 | 0.15388 | 0.15388 | 0.0 | 1.06 Output | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.00 Modify | 0.0019765 | 0.0019765 | 0.0019765 | 0.0 | 0.01 Other | | 0.2827 | | | 1.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137130 ave 137130 max 137130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137130 Ave neighs/atom = 1182.16 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 : 328189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328189 -13.805717 -13.805717 -8.8858919 5.1703259 -5.8194864 -26.008515 -13.805717 0 328200 -13.806051 -13.806051 -10.366666 -16.307866 -4.5058025 -10.286329 -13.806051 0 328300 -13.806134 -13.806134 0.082723925 0.18833421 0.29223069 -0.23239312 -13.806134 0 328400 -13.806136 -13.806136 -0.0032261943 0.052442033 -0.097011424 0.034890808 -13.806136 0 328500 -13.806136 -13.806136 0.093714815 0.26052169 0.11995565 -0.099332897 -13.806136 0 328600 -13.806136 -13.806136 0.0034155512 -0.0078330742 0.0051629744 0.012916753 -13.806136 0 328700 -13.806136 -13.806136 -4.6416452e-05 0.0039513027 -0.015400114 0.011309561 -13.806136 0 328800 -13.806136 -13.806136 -0.0065759338 -0.0097082101 -0.018104836 0.0080852445 -13.806136 0 328895 -13.806136 -13.806136 -3.220527e-07 2.7838166e-07 -5.8660898e-07 -6.5793077e-07 -13.806136 0 Loop time of 18.9873 on 1 procs for 706 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8057172504 -13.8061364459 -13.8061364459 Force two-norm initial, final = 0.0895241 2.35154e-07 Force max component initial, final = 0.0841379 5.61707e-08 Final line search alpha, max atom move = 0.5 2.80853e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.356 | 18.356 | 18.356 | 0.0 | 96.67 Neigh | 0.14228 | 0.14228 | 0.14228 | 0.0 | 0.75 Comm | 0.13923 | 0.13923 | 0.13923 | 0.0 | 0.73 Output | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.00 Modify | 0.0023408 | 0.0023408 | 0.0023408 | 0.0 | 0.01 Other | | 0.3473 | | | 1.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137246 ave 137246 max 137246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137246 Ave neighs/atom = 1183.16 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 : 328895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328895 -13.811035 -13.811035 -7.4580893 5.5291705 -6.0564334 -21.847005 -13.811035 0 328900 -13.811214 -13.811214 6.7894309 19.382328 10.180264 -9.1942995 -13.811214 0 329000 -13.811328 -13.811328 -0.20987714 -0.65930536 -0.1607557 0.19042962 -13.811328 0 329100 -13.811333 -13.811333 -0.01015239 -0.10689356 0.14153581 -0.065099426 -13.811333 0 329200 -13.811333 -13.811333 -0.039825322 -0.055151108 -0.0056485572 -0.058676302 -13.811333 0 329300 -13.811333 -13.811333 -0.022508902 0.0083415549 -0.0082474809 -0.067620781 -13.811333 0 329400 -13.811333 -13.811333 0.033142884 0.023983115 0.041057299 0.034388239 -13.811333 0 329500 -13.811333 -13.811333 -0.0041309381 -0.016228114 -0.0012472554 0.0050825556 -13.811333 0 329600 -13.811333 -13.811333 -1.377602e-07 8.1029181e-07 -1.3587062e-06 1.3513376e-07 -13.811333 0 329601 -13.811333 -13.811333 -1.377602e-07 8.1029181e-07 -1.3587062e-06 1.3513376e-07 -13.811333 0 Loop time of 18.2468 on 1 procs for 706 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8110349131 -13.8113329532 -13.8113329532 Force two-norm initial, final = 0.0768862 1.88157e-07 Force max component initial, final = 0.0706528 3.40861e-08 Final line search alpha, max atom move = 0.5 1.7043e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.714 | 17.714 | 17.714 | 0.0 | 97.08 Neigh | 0.081599 | 0.081599 | 0.081599 | 0.0 | 0.45 Comm | 0.13835 | 0.13835 | 0.13835 | 0.0 | 0.76 Output | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.00 Modify | 0.0019643 | 0.0019643 | 0.0019643 | 0.0 | 0.01 Other | | 0.3096 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137342 ave 137342 max 137342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137342 Ave neighs/atom = 1183.98 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 : 329601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329601 -13.814255 -13.814255 -4.3762933 5.7084631 -5.7517099 -13.085633 -13.814255 0 329700 -13.814359 -13.814359 -0.32457767 -0.24988278 0.33573144 -1.0595817 -13.814359 0 329800 -13.814362 -13.814362 -0.036821184 -0.089693907 0.081846468 -0.10261611 -13.814362 0 329900 -13.814362 -13.814362 -0.0096686978 -0.033843861 0.041242667 -0.0364049 -13.814362 0 330000 -13.814362 -13.814362 -0.026500482 -0.017535507 0.0091706537 -0.071136593 -13.814362 0 330100 -13.814362 -13.814362 -0.0039652506 -0.011773911 0.0077642508 -0.0078860918 -13.814362 0 330200 -13.814362 -13.814362 -0.0019427167 -0.0074823214 -0.0036876521 0.0053418234 -13.814362 0 330300 -13.814362 -13.814362 -0.0023966949 -0.0011823568 -0.010877011 0.0048692827 -13.814362 0 330400 -13.814362 -13.814362 0.0075900246 0.01570819 -0.0011011888 0.0081630721 -13.814362 0 330500 -13.814362 -13.814362 0.0017613051 0.0051289983 -0.0011773503 0.0013322673 -13.814362 0 330600 -13.814362 -13.814362 -0.0028851821 -0.0037126033 -0.0015745287 -0.0033684142 -13.814362 0 330700 -13.814362 -13.814362 0.00026706098 0.00032004219 -0.0003176432 0.00079878397 -13.814362 0 330800 -13.814362 -13.814362 -4.9290065e-06 -1.3259304e-06 -1.9487288e-05 6.0261987e-06 -13.814362 0 330900 -13.814362 -13.814362 -3.4345731e-07 -1.2429176e-07 -4.1445616e-07 -4.9162401e-07 -13.814362 0 331000 -13.814362 -13.814362 -4.2240921e-10 4.6600999e-09 6.2648046e-10 -6.553808e-09 -13.814362 0 331027 -13.814362 -13.814362 6.4849439e-10 -7.3572183e-11 8.9931032e-10 1.119745e-09 -13.814362 0 Loop time of 37.2306 on 1 procs for 1426 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8142554309 -13.8143622651 -13.8143622651 Force two-norm initial, final = 0.050542 6.30909e-12 Force max component initial, final = 0.0423078 3.62048e-12 Final line search alpha, max atom move = 0.5 1.81024e-12 Iterations, force evaluations = 1426 2849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.459 | 35.459 | 35.459 | 0.0 | 95.24 Neigh | 0.021388 | 0.021388 | 0.021388 | 0.0 | 0.06 Comm | 0.51057 | 0.51057 | 0.51057 | 0.0 | 1.37 Output | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.00 Modify | 0.055032 | 0.055032 | 0.055032 | 0.0 | 0.15 Other | | 1.184 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137326 ave 137326 max 137326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137326 Ave neighs/atom = 1183.84 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 : 331027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331027 -13.814161 -13.814161 0.37587695 5.4739867 -4.8857174 0.53936157 -13.814161 0 331100 -13.814163 -13.814163 0.00033466381 0.039843184 -0.0032798933 -0.0355593 -13.814163 0 331200 -13.814163 -13.814163 0.014005556 0.018314624 0.0045377582 0.019164285 -13.814163 0 331300 -13.814163 -13.814163 -0.0011393326 -0.0017568145 -0.0025777485 0.00091656516 -13.814163 0 331400 -13.814163 -13.814163 0.00070580356 -0.001065662 0.0011112983 0.0020717744 -13.814163 0 331500 -13.814163 -13.814163 -6.7948938e-05 -5.4124304e-05 4.6343968e-05 -0.00019606648 -13.814163 0 331600 -13.814163 -13.814163 8.0758555e-07 3.3565463e-07 3.7366701e-07 1.713435e-06 -13.814163 0 331700 -13.814163 -13.814163 -1.0183925e-07 -7.1762785e-08 -6.5542769e-08 -1.682122e-07 -13.814163 0 331759 -13.814163 -13.814163 1.7874805e-09 1.0745847e-09 6.3692548e-10 3.6509313e-09 -13.814163 0 Loop time of 14.3345 on 1 procs for 732 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 = -13.814161264 -13.814163404 -13.814163404 Force two-norm initial, final = 0.0237862 1.2545e-11 Force max component initial, final = 0.0176956 1.18024e-11 Final line search alpha, max atom move = 1 1.18024e-11 Iterations, force evaluations = 732 1461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.005 | 14.005 | 14.005 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095829 | 0.095829 | 0.095829 | 0.0 | 0.67 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0017064 | 0.0017064 | 0.0017064 | 0.0 | 0.01 Other | | 0.2313 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137350 ave 137350 max 137350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137350 Ave neighs/atom = 1184.05 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331759 -13.810197 -13.810197 6.0943347 4.6761088 -3.4023301 17.009225 -13.810197 0 331800 -13.810351 -13.810351 -0.16116266 -0.28387371 0.59904955 -0.79866381 -13.810351 0 331900 -13.810358 -13.810358 -0.13814763 -0.030336385 -0.22527849 -0.15882802 -13.810358 0 332000 -13.810359 -13.810359 0.01904916 0.014935342 0.066862695 -0.024650558 -13.810359 0 332100 -13.810359 -13.810359 0.0062565526 0.023263168 -0.012551216 0.0080577058 -13.810359 0 332200 -13.810359 -13.810359 -0.0058774055 -0.0045218787 -0.00046838263 -0.012641955 -13.810359 0 332300 -13.810359 -13.810359 -0.0010768573 -0.0022503392 -0.002202792 0.0012225592 -13.810359 0 332400 -13.810359 -13.810359 -0.002134423 0.00046445147 -0.0076521188 0.00078439821 -13.810359 0 332500 -13.810359 -13.810359 -0.00058286966 -0.00070709848 -0.0006206914 -0.00042081909 -13.810359 0 332600 -13.810359 -13.810359 0.00098373115 0.0012196326 0.0011166314 0.00061492941 -13.810359 0 332687 -13.810359 -13.810359 -2.7343706e-06 -2.910708e-06 2.2424378e-05 -2.7716782e-05 -13.810359 0 Loop time of 18.9708 on 1 procs for 928 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8101969727 -13.8103587746 -13.8103587746 Force two-norm initial, final = 0.059222 1.15727e-07 Force max component initial, final = 0.054986 8.95964e-08 Final line search alpha, max atom move = 1 8.95964e-08 Iterations, force evaluations = 928 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.514 | 18.514 | 18.514 | 0.0 | 97.59 Neigh | 0.03781 | 0.03781 | 0.03781 | 0.0 | 0.20 Comm | 0.12537 | 0.12537 | 0.12537 | 0.0 | 0.66 Output | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.00 Modify | 0.0022371 | 0.0022371 | 0.0022371 | 0.0 | 0.01 Other | | 0.2912 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137358 ave 137358 max 137358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137358 Ave neighs/atom = 1184.12 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 : 332687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332687 -13.802973 -13.802973 11.2682 3.277657 -1.7919453 32.318889 -13.802973 0 332700 -13.803415 -13.803415 -0.17652414 0.61311035 0.21683694 -1.3595197 -13.803415 0 332800 -13.803521 -13.803521 -0.051624226 -0.084798087 -0.088903637 0.018829047 -13.803521 0 332900 -13.803523 -13.803523 -0.041359275 -0.080666968 -0.036783295 -0.0066275622 -13.803523 0 333000 -13.803523 -13.803523 -0.0031006692 0.004210504 -0.0046545137 -0.0088579978 -13.803523 0 333100 -13.803523 -13.803523 -0.00025811046 -0.0027009465 -0.00090534314 0.0028319582 -13.803523 0 333200 -13.803523 -13.803523 -0.00064959868 0.0013288633 0.0013837783 -0.0046614377 -13.803523 0 333300 -13.803523 -13.803523 0.00098255108 0.00081795029 -0.0014198221 0.003549525 -13.803523 0 333400 -13.803523 -13.803523 9.0134412e-05 6.9605385e-05 7.684333e-05 0.00012395452 -13.803523 0 333500 -13.803523 -13.803523 7.1683456e-05 -9.5023767e-06 -7.3829389e-07 0.00022529104 -13.803523 0 333600 -13.803523 -13.803523 -1.1029529e-07 -1.0517517e-06 -1.1007237e-06 1.8215895e-06 -13.803523 0 333700 -13.803523 -13.803523 -3.0123106e-09 -5.3133448e-09 -6.0545786e-09 2.3309916e-09 -13.803523 0 333788 -13.803523 -13.803523 5.4793416e-10 -7.0628146e-10 -1.0447804e-10 2.454562e-09 -13.803523 0 Loop time of 21.2579 on 1 procs for 1101 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 = -13.8029727733 -13.8035230998 -13.8035230998 Force two-norm initial, final = 0.107449 1.37559e-11 Force max component initial, final = 0.104497 7.93576e-12 Final line search alpha, max atom move = 1 7.93576e-12 Iterations, force evaluations = 1101 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.708 | 20.708 | 20.708 | 0.0 | 97.42 Neigh | 0.057189 | 0.057189 | 0.057189 | 0.0 | 0.27 Comm | 0.15005 | 0.15005 | 0.15005 | 0.0 | 0.71 Output | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.00 Modify | 0.0026946 | 0.0026946 | 0.0026946 | 0.0 | 0.01 Other | | 0.339 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137302 ave 137302 max 137302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137302 Ave neighs/atom = 1183.64 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 : 333788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333788 -13.793901 -13.793901 14.760043 1.6298592 -0.38457185 43.034843 -13.793901 0 333800 -13.79465 -13.79465 -1.7570596 -1.9151334 -1.7271276 -1.6289177 -13.79465 0 333900 -13.794826 -13.794826 0.29255383 0.62970858 0.0081385566 0.23981436 -13.794826 0 334000 -13.794829 -13.794829 -0.027098548 -0.036021785 0.026040088 -0.071313947 -13.794829 0 334100 -13.79483 -13.79483 -0.022167688 -0.039112089 -0.049337521 0.021946546 -13.79483 0 334200 -13.79483 -13.79483 -0.0014364371 -0.0017967514 -0.0012662409 -0.001246319 -13.79483 0 334300 -13.79483 -13.79483 0.00012568819 0.00080318288 -0.00024082381 -0.00018529451 -13.79483 0 334308 -13.79483 -13.79483 0.00038737522 0.00051338084 0.00035595471 0.00029279011 -13.79483 0 Loop time of 11.206 on 1 procs for 520 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 = -13.7939009196 -13.7948296231 -13.7948296231 Force two-norm initial, final = 0.14226 2.26193e-06 Force max component initial, final = 0.139193 1.66144e-06 Final line search alpha, max atom move = 1 1.66144e-06 Iterations, force evaluations = 520 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.831 | 10.831 | 10.831 | 0.0 | 96.65 Neigh | 0.097392 | 0.097392 | 0.097392 | 0.0 | 0.87 Comm | 0.086502 | 0.086502 | 0.086502 | 0.0 | 0.77 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0011723 | 0.0011723 | 0.0011723 | 0.0 | 0.01 Other | | 0.19 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137230 ave 137230 max 137230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137230 Ave neighs/atom = 1183.02 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 : 334308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334308 -13.784346 -13.784346 16.207279 0.024911577 0.5194318 48.077495 -13.784346 0 334400 -13.785456 -13.785456 -1.269486 -2.2244278 0.99472816 -2.5787584 -13.785456 0 334500 -13.785464 -13.785464 0.0044467713 -0.034773797 0.01458277 0.033531341 -13.785464 0 334600 -13.785464 -13.785464 -0.024430544 -0.027188697 -0.010133188 -0.035969748 -13.785464 0 334700 -13.785464 -13.785464 0.012232184 -0.02140747 0.0067985684 0.051305453 -13.785464 0 334800 -13.785464 -13.785464 0.0045672924 -0.0045355835 0.010994429 0.0072430319 -13.785464 0 334900 -13.785464 -13.785464 -3.9940921e-05 -6.9866205e-05 -7.8979928e-06 -4.2058566e-05 -13.785464 0 335000 -13.785464 -13.785464 1.0174113e-06 -1.5015068e-06 1.9114921e-05 -1.456118e-05 -13.785464 0 335100 -13.785464 -13.785464 -1.8131403e-06 -7.07387e-06 3.5820525e-06 -1.9476034e-06 -13.785464 0 335200 -13.785464 -13.785464 1.8530633e-06 1.6498061e-06 2.2987998e-06 1.6105838e-06 -13.785464 0 335300 -13.785464 -13.785464 -3.2843627e-09 9.3382427e-08 -1.9629712e-07 9.3061603e-08 -13.785464 0 335363 -13.785464 -13.785464 1.876703e-09 5.6071472e-09 -1.9472154e-09 1.9701771e-09 -13.785464 0 Loop time of 25.3461 on 1 procs for 1055 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7843456902 -13.7854642938 -13.7854642938 Force two-norm initial, final = 0.158809 2.52282e-11 Force max component initial, final = 0.155575 1.81558e-11 Final line search alpha, max atom move = 0.5 9.07792e-12 Iterations, force evaluations = 1055 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.646 | 24.646 | 24.646 | 0.0 | 97.24 Neigh | 0.094648 | 0.094648 | 0.094648 | 0.0 | 0.37 Comm | 0.17317 | 0.17317 | 0.17317 | 0.0 | 0.68 Output | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.00 Modify | 0.015292 | 0.015292 | 0.015292 | 0.0 | 0.06 Other | | 0.4167 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137106 ave 137106 max 137106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137106 Ave neighs/atom = 1181.95 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 : 335363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335363 -13.775191 -13.775191 16.026499 -1.3098926 1.0149404 48.37445 -13.775191 0 335400 -13.776233 -13.776233 5.0823809 8.8485775 5.8831207 0.51544453 -13.776233 0 335500 -13.776298 -13.776298 0.10883206 0.21592525 0.18563197 -0.075061044 -13.776298 0 335600 -13.776299 -13.776299 0.021268489 -0.0029292299 0.002705635 0.064029063 -13.776299 0 335700 -13.776299 -13.776299 0.055684376 0.035593009 0.13966318 -0.0082030644 -13.776299 0 335800 -13.776299 -13.776299 0.00015598057 0.0078321396 -0.0041561431 -0.0032080548 -13.776299 0 335900 -13.776299 -13.776299 -0.00084560833 -0.00060531621 -0.0017124858 -0.00021902296 -13.776299 0 336000 -13.776299 -13.776299 1.7718935e-05 -0.00021349226 0.00022432531 4.2323757e-05 -13.776299 0 336069 -13.776299 -13.776299 -2.5195935e-09 -8.6402648e-09 3.4246658e-09 -2.3431815e-09 -13.776299 0 Loop time of 14.6193 on 1 procs for 706 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.775191339 -13.7762987688 -13.7762987688 Force two-norm initial, final = 0.159861 1.04504e-08 Force max component initial, final = 0.156616 2.89595e-09 Final line search alpha, max atom move = 0.5 1.44798e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.206 | 14.206 | 14.206 | 0.0 | 97.17 Neigh | 0.080034 | 0.080034 | 0.080034 | 0.0 | 0.55 Comm | 0.098207 | 0.098207 | 0.098207 | 0.0 | 0.67 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.00 Modify | 0.0016255 | 0.0016255 | 0.0016255 | 0.0 | 0.01 Other | | 0.2336 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137056 ave 137056 max 137056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137056 Ave neighs/atom = 1181.52 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 : 336069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336069 -13.766888 -13.766888 14.856988 -2.1137703 1.2008028 45.483933 -13.766888 0 336100 -13.767786 -13.767786 -0.40421882 5.3351469 -5.3230331 -1.2247702 -13.767786 0 336200 -13.767856 -13.767856 0.027364097 0.32490987 -0.11863346 -0.12418412 -13.767856 0 336300 -13.767857 -13.767857 0.098368983 0.027748585 0.13937642 0.12798194 -13.767857 0 336400 -13.767857 -13.767857 -0.0038679502 -0.0042856824 0.00057623913 -0.0078944075 -13.767857 0 336500 -13.767857 -13.767857 -0.00045973249 0.00018737412 0.0033584427 -0.0049250142 -13.767857 0 336600 -13.767857 -13.767857 -6.5200591e-07 -1.4380849e-06 1.2328393e-06 -1.7507721e-06 -13.767857 0 336700 -13.767857 -13.767857 -1.5877202e-06 -4.7190463e-06 2.3171277e-06 -2.3612421e-06 -13.767857 0 336800 -13.767857 -13.767857 8.7921788e-08 6.5685646e-08 6.3919068e-08 1.3416065e-07 -13.767857 0 336816 -13.767857 -13.767857 4.499011e-08 7.0270303e-08 7.0113708e-08 -5.4136814e-09 -13.767857 0 Loop time of 15.9797 on 1 procs for 747 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 = -13.7668876606 -13.767857479 -13.767857479 Force two-norm initial, final = 0.150427 3.2758e-10 Force max component initial, final = 0.147336 2.27763e-10 Final line search alpha, max atom move = 1 2.27763e-10 Iterations, force evaluations = 747 1491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.52 | 15.52 | 15.52 | 0.0 | 97.12 Neigh | 0.096231 | 0.096231 | 0.096231 | 0.0 | 0.60 Comm | 0.10716 | 0.10716 | 0.10716 | 0.0 | 0.67 Output | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.00 Modify | 0.0017443 | 0.0017443 | 0.0017443 | 0.0 | 0.01 Other | | 0.2539 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137053 ave 137053 max 137053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137053 Ave neighs/atom = 1181.49 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 : 336816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336816 -13.759629 -13.759629 13.162973 -2.4925749 1.2068365 40.774659 -13.759629 0 336900 -13.760402 -13.760402 0.016574033 -0.012341528 0.029530668 0.032532959 -13.760402 0 337000 -13.760407 -13.760407 -0.079031093 -0.084855132 0.060341273 -0.21257942 -13.760407 0 337100 -13.760407 -13.760407 0.0017694642 -0.05075925 -0.0082011168 0.06426876 -13.760407 0 337200 -13.760407 -13.760407 -0.0014795458 -0.0064700412 -0.0072740663 0.0093054701 -13.760407 0 337300 -13.760407 -13.760407 0.0051613318 0.0011436935 0.00023753133 0.014102771 -13.760407 0 337400 -13.760407 -13.760407 0.0032615739 0.00307791 0.003244512 0.0034622996 -13.760407 0 337500 -13.760407 -13.760407 0.00017832516 0.00042475458 0.00045951045 -0.00034928955 -13.760407 0 337600 -13.760407 -13.760407 5.2234882e-05 6.5574266e-05 7.5894211e-08 9.1054486e-05 -13.760407 0 337700 -13.760407 -13.760407 1.9154186e-06 2.6485969e-06 2.5431517e-06 5.5450725e-07 -13.760407 0 337712 -13.760407 -13.760407 -1.28155e-07 -1.440145e-07 -4.6655709e-07 2.261066e-07 -13.760407 0 Loop time of 18.2222 on 1 procs for 896 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7596286943 -13.7604068804 -13.7604068804 Force two-norm initial, final = 0.134967 1.76146e-09 Force max component initial, final = 0.132148 1.51271e-09 Final line search alpha, max atom move = 1 1.51271e-09 Iterations, force evaluations = 896 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.711 | 17.711 | 17.711 | 0.0 | 97.20 Neigh | 0.049818 | 0.049818 | 0.049818 | 0.0 | 0.27 Comm | 0.13971 | 0.13971 | 0.13971 | 0.0 | 0.77 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.00 Modify | 0.0021229 | 0.0021229 | 0.0021229 | 0.0 | 0.01 Other | | 0.3186 | | | 1.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136975 ave 136975 max 136975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136975 Ave neighs/atom = 1180.82 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 : 337712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337712 -13.753472 -13.753472 11.263031 -2.5402666 1.1210668 35.208292 -13.753472 0 337800 -13.754042 -13.754042 0.83190603 -0.024640891 1.5016896 1.0186694 -13.754042 0 337900 -13.754053 -13.754053 0.065099792 -0.026648246 0.11899341 0.10295422 -13.754053 0 338000 -13.754054 -13.754054 0.080247955 0.17547521 0.051108237 0.014160421 -13.754054 0 338100 -13.754054 -13.754054 0.0051089157 0.0075457658 -0.011448602 0.019229584 -13.754054 0 338200 -13.754054 -13.754054 0.00089253522 0.0043584513 0.0020535673 -0.0037344129 -13.754054 0 338300 -13.754054 -13.754054 0.00046562404 -0.0005944617 0.0026582179 -0.00066688407 -13.754054 0 338400 -13.754054 -13.754054 4.4015053e-05 -6.9101697e-06 -3.456756e-05 0.00017352289 -13.754054 0 338500 -13.754054 -13.754054 -8.0917154e-07 -4.1622655e-06 -5.0511336e-06 6.7858845e-06 -13.754054 0 338600 -13.754054 -13.754054 -1.5631975e-06 1.9142568e-07 8.2197701e-07 -5.7029952e-06 -13.754054 0 338700 -13.754054 -13.754054 7.7606747e-06 6.6841972e-06 5.8223453e-06 1.0775482e-05 -13.754054 0 338800 -13.754054 -13.754054 7.5579233e-08 -3.2090314e-07 -2.7776468e-07 8.2540553e-07 -13.754054 0 338900 -13.754054 -13.754054 9.9040226e-08 9.6805995e-08 2.4378984e-07 -4.347516e-08 -13.754054 0 339000 -13.754054 -13.754054 1.2356116e-07 7.6379752e-08 1.7302971e-07 1.2127401e-07 -13.754054 0 339100 -13.754054 -13.754054 4.0915832e-08 7.5588695e-08 4.3854814e-09 4.277332e-08 -13.754054 0 339200 -13.754054 -13.754054 1.319993e-08 1.7883052e-08 1.0462959e-08 1.1253779e-08 -13.754054 0 339300 -13.754054 -13.754054 -2.1249074e-10 -1.8872149e-10 -2.6553274e-10 -1.8321798e-10 -13.754054 0 339400 -13.754054 -13.754054 1.1552932e-10 -1.8135477e-10 2.894293e-10 2.3851344e-10 -13.754054 0 339449 -13.754054 -13.754054 -8.0751184e-11 1.9706648e-11 -9.5980803e-11 -1.659794e-10 -13.754054 0 Loop time of 35.7864 on 1 procs for 1737 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 = -13.7534722501 -13.754053645 -13.754053645 Force two-norm initial, final = 0.11663 6.57046e-13 Force max component initial, final = 0.114161 5.38177e-13 Final line search alpha, max atom move = 1 5.38177e-13 Iterations, force evaluations = 1737 3469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.466 | 34.466 | 34.466 | 0.0 | 96.31 Neigh | 0.053265 | 0.053265 | 0.053265 | 0.0 | 0.15 Comm | 0.3505 | 0.3505 | 0.3505 | 0.0 | 0.98 Output | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.00 Modify | 0.054286 | 0.054286 | 0.054286 | 0.0 | 0.15 Other | | 0.8618 | | | 2.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136951 ave 136951 max 136951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136951 Ave neighs/atom = 1180.61 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 : 339449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339449 -13.748413 -13.748413 9.2909977 -2.3576359 0.95177493 29.278854 -13.748413 0 339500 -13.748793 -13.748793 -0.21018045 -1.0607383 0.3642019 0.065995081 -13.748793 0 339600 -13.748817 -13.748817 -0.11734745 -0.086912526 0.055345065 -0.3204749 -13.748817 0 339700 -13.748818 -13.748818 0.0024369464 0.044683876 0.042621764 -0.079994801 -13.748818 0 339800 -13.748818 -13.748818 0.0077320139 0.011401338 0.0089411884 0.0028535149 -13.748818 0 339900 -13.748818 -13.748818 -0.0022739554 0.0061476918 -0.0088734898 -0.0040960682 -13.748818 0 340000 -13.748818 -13.748818 1.8146732e-06 3.653251e-05 -2.7747413e-05 -3.3410769e-06 -13.748818 0 340100 -13.748818 -13.748818 -1.6903432e-07 4.2159758e-07 -8.8347227e-07 -4.5228287e-08 -13.748818 0 340155 -13.748818 -13.748818 -2.4381043e-11 -5.896612e-09 -2.0324086e-09 7.8558774e-09 -13.748818 0 Loop time of 14.6223 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7484134789 -13.7488177613 -13.7488177613 Force two-norm initial, final = 0.0970471 1.7072e-09 Force max component initial, final = 0.0949749 3.25311e-10 Final line search alpha, max atom move = 0.5 1.62656e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.269 | 14.269 | 14.269 | 0.0 | 97.58 Neigh | 0.045158 | 0.045158 | 0.045158 | 0.0 | 0.31 Comm | 0.0841 | 0.0841 | 0.0841 | 0.0 | 0.58 Output | 0.0068235 | 0.0068235 | 0.0068235 | 0.0 | 0.05 Modify | 0.0013404 | 0.0013404 | 0.0013404 | 0.0 | 0.01 Other | | 0.2162 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136931 ave 136931 max 136931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136931 Ave neighs/atom = 1180.44 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 : 340155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340155 -13.744422 -13.744422 7.3119539 -2.0316 0.76720916 23.200252 -13.744422 0 340200 -13.744661 -13.744661 -0.32687104 1.1964928 -3.5616077 1.3845018 -13.744661 0 340300 -13.744679 -13.744679 0.029306876 0.0080719881 -0.0040073869 0.083856027 -13.744679 0 340400 -13.744679 -13.744679 0.0046309522 0.015239057 0.010434845 -0.011781046 -13.744679 0 340500 -13.744679 -13.744679 0.0025093894 -0.0015347477 -0.0028530319 0.011915948 -13.744679 0 340600 -13.744679 -13.744679 -0.0066180191 -0.008094119 -0.0040888372 -0.0076711011 -13.744679 0 340700 -13.744679 -13.744679 -0.00064703478 -0.0010426656 0.0010666034 -0.0019650421 -13.744679 0 340800 -13.744679 -13.744679 0.00013150487 0.00018015844 0.0007708335 -0.00055647733 -13.744679 0 340900 -13.744679 -13.744679 0.00016373595 0.0002768987 0.00037471211 -0.00016040296 -13.744679 0 341000 -13.744679 -13.744679 -1.7448437e-05 4.1840439e-06 1.3830709e-05 -7.0360063e-05 -13.744679 0 341100 -13.744679 -13.744679 -7.6879785e-06 -6.7788472e-06 -7.9053471e-06 -8.3797412e-06 -13.744679 0 341200 -13.744679 -13.744679 -2.2325181e-06 -6.9029309e-06 -7.5337812e-06 7.7391578e-06 -13.744679 0 341212 -13.744679 -13.744679 -8.5786581e-09 -1.5583518e-08 -1.0888872e-09 -9.0635687e-09 -13.744679 0 Loop time of 21.7668 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7444215147 -13.7446786249 -13.7446786249 Force two-norm initial, final = 0.0769499 2.31922e-09 Force max component initial, final = 0.0752837 4.89674e-10 Final line search alpha, max atom move = 0.5 2.44837e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.271 | 21.271 | 21.271 | 0.0 | 97.72 Neigh | 0.037949 | 0.037949 | 0.037949 | 0.0 | 0.17 Comm | 0.1308 | 0.1308 | 0.1308 | 0.0 | 0.60 Output | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.00 Modify | 0.0020614 | 0.0020614 | 0.0020614 | 0.0 | 0.01 Other | | 0.3247 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136839 ave 136839 max 136839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136839 Ave neighs/atom = 1179.65 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 : 341212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341212 -13.741458 -13.741458 5.3670997 -1.6398829 0.55065808 17.190524 -13.741458 0 341300 -13.7416 -13.7416 -0.25380933 -0.17149246 -0.49353344 -0.096402092 -13.7416 0 341400 -13.741601 -13.741601 -0.020054762 0.01532956 -0.06467827 -0.010815577 -13.741601 0 341500 -13.741601 -13.741601 -0.055576989 -0.039398168 -0.081410579 -0.045922221 -13.741601 0 341600 -13.741601 -13.741601 0.0019291462 -0.00092192073 -0.0015704167 0.0082797759 -13.741601 0 341700 -13.741601 -13.741601 0.0016163981 0.0015710266 0.0015260477 0.0017521201 -13.741601 0 341800 -13.741601 -13.741601 0.00019442643 0.00023243704 0.00025213789 9.8704369e-05 -13.741601 0 341900 -13.741601 -13.741601 9.0669523e-05 0.00013187155 0.00014882712 -8.6901039e-06 -13.741601 0 342000 -13.741601 -13.741601 2.1876512e-05 3.2955006e-05 -3.8588985e-06 3.6533429e-05 -13.741601 0 342100 -13.741601 -13.741601 5.3268037e-07 2.7778161e-07 1.2926494e-08 1.307333e-06 -13.741601 0 342200 -13.741601 -13.741601 2.0469752e-08 -1.2161953e-08 2.5092531e-08 4.8478677e-08 -13.741601 0 342276 -13.741601 -13.741601 3.1184976e-10 1.0113579e-10 2.4629288e-10 5.8812061e-10 -13.741601 0 Loop time of 21.9263 on 1 procs for 1064 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7414577158 -13.7416013694 -13.7416013694 Force two-norm initial, final = 0.0570621 2.58119e-12 Force max component initial, final = 0.0557984 1.90897e-12 Final line search alpha, max atom move = 1 1.90897e-12 Iterations, force evaluations = 1064 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.43 | 21.43 | 21.43 | 0.0 | 97.74 Neigh | 0.036027 | 0.036027 | 0.036027 | 0.0 | 0.16 Comm | 0.12881 | 0.12881 | 0.12881 | 0.0 | 0.59 Output | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.00 Modify | 0.0020912 | 0.0020912 | 0.0020912 | 0.0 | 0.01 Other | | 0.3287 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136767 ave 136767 max 136767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136767 Ave neighs/atom = 1179.03 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 : 342276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342276 -13.739487 -13.739487 3.5465452 -1.1249627 0.36472301 11.399875 -13.739487 0 342300 -13.739544 -13.739544 -0.32422822 -0.28683737 -0.45268001 -0.23316728 -13.739544 0 342400 -13.739551 -13.739551 -0.0083869295 0.00094891422 -0.0040061517 -0.022103551 -13.739551 0 342500 -13.739551 -13.739551 0.013231553 -0.0073095386 0.030666399 0.0163378 -13.739551 0 342600 -13.739551 -13.739551 0.014827423 0.013123385 0.027647696 0.0037111884 -13.739551 0 342700 -13.739551 -13.739551 0.0011110535 0.001679159 0.00097745828 0.00067654317 -13.739551 0 342800 -13.739551 -13.739551 -0.00045955991 3.729047e-05 -0.0015356992 0.00011972902 -13.739551 0 342900 -13.739551 -13.739551 -3.8902535e-05 0.00025715277 0.00017200442 -0.0005458648 -13.739551 0 342987 -13.739551 -13.739551 -7.4786795e-09 -3.377747e-06 8.6174684e-07 2.4935642e-06 -13.739551 0 Loop time of 14.5372 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7394871125 -13.7395513082 -13.7395513082 Force two-norm initial, final = 0.0378541 2.04241e-08 Force max component initial, final = 0.0370106 1.09678e-08 Final line search alpha, max atom move = 0.5 5.48392e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.213 | 14.213 | 14.213 | 0.0 | 97.77 Neigh | 0.018478 | 0.018478 | 0.018478 | 0.0 | 0.13 Comm | 0.085102 | 0.085102 | 0.085102 | 0.0 | 0.59 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.001395 | 0.001395 | 0.001395 | 0.0 | 0.01 Other | | 0.2187 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136781 ave 136781 max 136781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136781 Ave neighs/atom = 1179.15 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 : 342987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342987 -13.738486 -13.738486 1.7956022 -0.5761317 0.17760914 5.7853292 -13.738486 0 343000 -13.738499 -13.738499 0.25520727 0.86366866 -0.15344979 0.055402935 -13.738499 0 343100 -13.738502 -13.738502 -0.013867524 -0.0051080355 -0.015538106 -0.020956432 -13.738502 0 343200 -13.738502 -13.738502 -0.0055696723 0.018061715 -0.010344039 -0.024426692 -13.738502 0 343300 -13.738502 -13.738502 -0.00336776 -0.0034541326 -0.0046845935 -0.0019645538 -13.738502 0 343400 -13.738502 -13.738502 -0.0012759776 -0.0024167107 -0.0048535156 0.0034422934 -13.738502 0 343500 -13.738502 -13.738502 -0.00077008693 -0.00071839462 -0.00074420411 -0.00084766207 -13.738502 0 343600 -13.738502 -13.738502 -9.2798783e-05 7.4975132e-05 0.00017989456 -0.00053326604 -13.738502 0 343698 -13.738502 -13.738502 -2.275623e-07 -9.0670557e-06 1.1070521e-05 -2.6861527e-06 -13.738502 0 Loop time of 14.648 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7384855556 -13.7385023698 -13.7385023698 Force two-norm initial, final = 0.0192125 2.50971e-07 Force max component initial, final = 0.0187853 6.10802e-08 Final line search alpha, max atom move = 0.5 3.05401e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.327 | 14.327 | 14.327 | 0.0 | 97.81 Neigh | 0.013897 | 0.013897 | 0.013897 | 0.0 | 0.09 Comm | 0.085136 | 0.085136 | 0.085136 | 0.0 | 0.58 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.0013883 | 0.0013883 | 0.0013883 | 0.0 | 0.01 Other | | 0.2198 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136781 ave 136781 max 136781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136781 Ave neighs/atom = 1179.15 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343698 -13.73844 -13.73844 0.11742423 -0.0068863596 0.00994542 0.34921363 -13.73844 0 343700 -13.73844 -13.73844 0.012481645 0.026354492 0.026036856 -0.014946413 -13.73844 0 343800 -13.73844 -13.73844 7.0890029e-05 0.00055889318 0.0023787297 -0.0027249528 -13.73844 0 343900 -13.73844 -13.73844 -0.00013554137 -0.0011686055 0.002156628 -0.0013946465 -13.73844 0 344000 -13.73844 -13.73844 -0.00022546472 -0.00090140986 0.00081081934 -0.00058580365 -13.73844 0 344053 -13.73844 -13.73844 -3.5614824e-07 -1.8676962e-06 -6.4836237e-07 1.4476139e-06 -13.73844 0 Loop time of 7.27096 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7384396127 -13.7384396737 -13.7384396737 Force two-norm initial, final = 0.00115375 3.43453e-07 Force max component initial, final = 0.001134 7.45976e-08 Final line search alpha, max atom move = 0.5 3.72988e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1211 | 7.1211 | 7.1211 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041089 | 0.041089 | 0.041089 | 0.0 | 0.57 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.01 Other | | 0.1079 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136719 ave 136719 max 136719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136719 Ave neighs/atom = 1178.61 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344053 -13.739349 -13.739349 -1.5332177 0.50945337 -0.17646962 -4.9326369 -13.739349 0 344100 -13.739361 -13.739361 -0.5775512 -0.76941679 -0.49247592 -0.47076088 -13.739361 0 344200 -13.739362 -13.739362 0.15916075 0.037248735 0.11767623 0.32255729 -13.739362 0 344300 -13.739362 -13.739362 -0.001029146 -0.029387708 0.035622288 -0.0093220175 -13.739362 0 344400 -13.739362 -13.739362 -0.015859931 -0.016191279 -0.024331315 -0.0070572008 -13.739362 0 344500 -13.739362 -13.739362 0.0018040554 0.00094635396 0.0027008938 0.0017649184 -13.739362 0 344600 -13.739362 -13.739362 -2.3486848e-05 -5.3106564e-05 3.2376069e-05 -4.9730049e-05 -13.739362 0 344700 -13.739362 -13.739362 -3.1300598e-05 -2.5425668e-05 -6.7790063e-05 -6.8606315e-07 -13.739362 0 344764 -13.739362 -13.739362 -1.0267064e-08 -2.3267838e-07 5.5209899e-07 -3.502218e-07 -13.739362 0 Loop time of 14.6467 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7393491779 -13.7393619371 -13.7393619371 Force two-norm initial, final = 0.0163917 1.03666e-08 Force max component initial, final = 0.0160178 2.08289e-09 Final line search alpha, max atom move = 0.5 1.04145e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.333 | 14.333 | 14.333 | 0.0 | 97.86 Neigh | 0.0045719 | 0.0045719 | 0.0045719 | 0.0 | 0.03 Comm | 0.085589 | 0.085589 | 0.085589 | 0.0 | 0.58 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.0014293 | 0.0014293 | 0.0014293 | 0.0 | 0.01 Other | | 0.2215 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136735 ave 136735 max 136735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136735 Ave neighs/atom = 1178.75 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344764 -13.741229 -13.741229 -3.1531763 1.0087631 -0.34690052 -10.121391 -13.741229 0 344800 -13.741281 -13.741281 -0.36678893 -0.74669054 -0.24749536 -0.10618089 -13.741281 0 344900 -13.741283 -13.741283 0.043964725 -0.0043068769 0.087018153 0.049182899 -13.741283 0 345000 -13.741283 -13.741283 0.012364244 -0.013263033 0.0085069537 0.04184881 -13.741283 0 345100 -13.741283 -13.741283 0.00027955679 0.00072889388 0.0002091177 -9.9341205e-05 -13.741283 0 345200 -13.741283 -13.741283 -0.00051529094 -3.9145758e-05 0.00043810484 -0.0019448319 -13.741283 0 345300 -13.741283 -13.741283 0.00016262036 0.00019563396 -3.7532251e-05 0.00032975937 -13.741283 0 345400 -13.741283 -13.741283 -1.4440284e-05 -1.6201234e-05 -1.102223e-05 -1.6097389e-05 -13.741283 0 345500 -13.741283 -13.741283 -7.3756531e-07 -2.1408139e-07 -8.5488274e-07 -1.1437318e-06 -13.741283 0 345600 -13.741283 -13.741283 -1.5042464e-07 -1.9056335e-07 -2.2850295e-07 -3.2207615e-08 -13.741283 0 345700 -13.741283 -13.741283 7.61294e-09 5.1358859e-09 -9.0218551e-09 2.6724789e-08 -13.741283 0 345739 -13.741283 -13.741283 -2.0334434e-11 -2.9798687e-11 -1.5488026e-11 -1.5716587e-11 -13.741283 0 Loop time of 20.0417 on 1 procs for 975 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7412288552 -13.741283274 -13.741283274 Force two-norm initial, final = 0.0336161 5.65916e-13 Force max component initial, final = 0.0328651 1.44182e-13 Final line search alpha, max atom move = 0.5 7.20912e-14 Iterations, force evaluations = 975 1947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.595 | 19.595 | 19.595 | 0.0 | 97.77 Neigh | 0.026599 | 0.026599 | 0.026599 | 0.0 | 0.13 Comm | 0.11598 | 0.11598 | 0.11598 | 0.0 | 0.58 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.0019338 | 0.0019338 | 0.0019338 | 0.0 | 0.01 Other | | 0.3019 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136803 ave 136803 max 136803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136803 Ave neighs/atom = 1179.34 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 : 345739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345739 -13.744103 -13.744103 -4.7276718 1.468428 -0.48998152 -15.161462 -13.744103 0 345800 -13.744222 -13.744222 -0.66242868 -0.7937857 -1.710767 0.51726667 -13.744222 0 345900 -13.744227 -13.744227 -0.074057885 -0.13137607 -0.16125347 0.070455885 -13.744227 0 346000 -13.744228 -13.744228 -0.0085926491 0.0086132864 -0.069689456 0.035298222 -13.744228 0 346100 -13.744228 -13.744228 0.00076448234 -0.0097323254 -0.0085808397 0.020606612 -13.744228 0 346200 -13.744228 -13.744228 0.0021815631 0.0052099403 4.2028041e-06 0.0013305463 -13.744228 0 346300 -13.744228 -13.744228 4.1730836e-05 -3.962435e-05 0.00011586768 4.8949182e-05 -13.744228 0 346400 -13.744228 -13.744228 3.8436961e-05 5.6899234e-05 2.1854718e-05 3.6556932e-05 -13.744228 0 346445 -13.744228 -13.744228 -3.3295654e-07 2.3750462e-07 -1.2856438e-06 4.9269525e-08 -13.744228 0 Loop time of 14.522 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7441033792 -13.7442280181 -13.7442280181 Force two-norm initial, final = 0.0503392 2.12557e-07 Force max component initial, final = 0.049224 4.45671e-08 Final line search alpha, max atom move = 0.5 2.22835e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.19 | 14.19 | 14.19 | 0.0 | 97.71 Neigh | 0.027373 | 0.027373 | 0.027373 | 0.0 | 0.19 Comm | 0.085161 | 0.085161 | 0.085161 | 0.0 | 0.59 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0014546 | 0.0014546 | 0.0014546 | 0.0 | 0.01 Other | | 0.2178 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136783 ave 136783 max 136783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136783 Ave neighs/atom = 1179.16 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 : 346445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346445 -13.748006 -13.748006 -6.3731347 1.7694707 -0.69313973 -20.195735 -13.748006 0 346500 -13.74822 -13.74822 -0.81759546 1.1362081 -0.58041483 -3.0085797 -13.74822 0 346600 -13.748229 -13.748229 0.040890567 0.075986239 0.057520125 -0.010834665 -13.748229 0 346700 -13.74823 -13.74823 0.0062952187 0.0097883916 -0.013859599 0.022956863 -13.74823 0 346800 -13.74823 -13.74823 0.00033491719 0.00036345334 0.00011567112 0.0005256271 -13.74823 0 346900 -13.74823 -13.74823 0.0011089958 -0.00013744097 0.00043808091 0.0030263473 -13.74823 0 347000 -13.74823 -13.74823 -0.00013569409 -6.6124532e-05 -3.6383907e-06 -0.00033731933 -13.74823 0 347100 -13.74823 -13.74823 1.4441168e-05 8.4963134e-06 1.0992755e-05 2.3834435e-05 -13.74823 0 347151 -13.74823 -13.74823 -5.386325e-08 -1.1646775e-07 -8.9171034e-09 -3.6204894e-08 -13.74823 0 Loop time of 14.6107 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7480055264 -13.7482295599 -13.7482295599 Force two-norm initial, final = 0.0669898 1.77116e-08 Force max component initial, final = 0.065555 3.83351e-09 Final line search alpha, max atom move = 0.5 1.91676e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.231 | 14.231 | 14.231 | 0.0 | 97.40 Neigh | 0.071383 | 0.071383 | 0.071383 | 0.0 | 0.49 Comm | 0.0881 | 0.0881 | 0.0881 | 0.0 | 0.60 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.0014162 | 0.0014162 | 0.0014162 | 0.0 | 0.01 Other | | 0.2187 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136753 ave 136753 max 136753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136753 Ave neighs/atom = 1178.91 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 : 347151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347151 -13.752973 -13.752973 -7.9504185 2.0035154 -0.83853623 -25.016235 -13.752973 0 347200 -13.75331 -13.75331 0.55523536 0.25756088 2.6738599 -1.2657147 -13.75331 0 347300 -13.753323 -13.753323 0.0076231486 -0.04243585 -0.05392118 0.11922648 -13.753323 0 347400 -13.753323 -13.753323 0.036014024 0.059141755 0.077565866 -0.02866555 -13.753323 0 347500 -13.753323 -13.753323 0.060505055 -0.0037313765 0.061810339 0.1234362 -13.753323 0 347600 -13.753324 -13.753324 0.00065418764 0.00024972781 0.00062650327 0.0010863318 -13.753324 0 347700 -13.753324 -13.753324 0.00011370194 -0.0012331731 0.0011342571 0.00044002181 -13.753324 0 347800 -13.753324 -13.753324 -2.0357151e-06 -3.4028823e-06 -8.2937576e-07 -1.8748871e-06 -13.753324 0 347857 -13.753324 -13.753324 1.9614056e-09 4.6805689e-08 2.2618784e-08 -6.3540256e-08 -13.753324 0 Loop time of 14.6934 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7529728666 -13.7533237615 -13.7533237615 Force two-norm initial, final = 0.0829212 2.64144e-09 Force max component initial, final = 0.0811798 6.14136e-10 Final line search alpha, max atom move = 0.5 3.07068e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.313 | 14.313 | 14.313 | 0.0 | 97.41 Neigh | 0.072319 | 0.072319 | 0.072319 | 0.0 | 0.49 Comm | 0.087394 | 0.087394 | 0.087394 | 0.0 | 0.59 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0013778 | 0.0013778 | 0.0013778 | 0.0 | 0.01 Other | | 0.2186 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136777 ave 136777 max 136777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136777 Ave neighs/atom = 1179.11 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347857 -13.759032 -13.759032 -9.4412355 2.0767007 -0.91148869 -29.488919 -13.759032 0 347900 -13.759502 -13.759502 0.11016467 1.0441554 -0.044736147 -0.66892525 -13.759502 0 348000 -13.759533 -13.759533 0.030093777 0.0055857195 0.063122004 0.021573609 -13.759533 0 348100 -13.759533 -13.759533 0.016243021 0.031454242 0.015619812 0.0016550105 -13.759533 0 348200 -13.759533 -13.759533 0.0089609453 0.0053131671 0.02218636 -0.00061669097 -13.759533 0 348300 -13.759533 -13.759533 -0.00064095372 0.0016318528 0.00030987237 -0.0038645863 -13.759533 0 348400 -13.759533 -13.759533 -5.8743083e-05 6.7435746e-05 -3.4373222e-06 -0.00024022767 -13.759533 0 348500 -13.759533 -13.759533 -3.4620106e-05 -4.2802983e-05 -2.9483052e-05 -3.1574283e-05 -13.759533 0 348573 -13.759533 -13.759533 5.7720324e-07 8.6117516e-07 6.1342256e-10 8.6982113e-07 -13.759533 0 Loop time of 14.9706 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7590320888 -13.7595332137 -13.7595332137 Force two-norm initial, final = 0.0976761 3.67468e-08 Force max component initial, final = 0.095661 8.64916e-09 Final line search alpha, max atom move = 0.5 4.32458e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.558 | 14.558 | 14.558 | 0.0 | 97.25 Neigh | 0.094309 | 0.094309 | 0.094309 | 0.0 | 0.63 Comm | 0.092157 | 0.092157 | 0.092157 | 0.0 | 0.62 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.0014188 | 0.0014188 | 0.0014188 | 0.0 | 0.01 Other | | 0.2242 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136969 ave 136969 max 136969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136969 Ave neighs/atom = 1180.77 Neighbor list builds = 40 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348573 -13.766179 -13.766179 -10.89761 1.9600747 -1.018611 -33.634295 -13.766179 0 348600 -13.766789 -13.766789 -0.58485475 2.3593212 -1.0751685 -3.0387169 -13.766789 0 348700 -13.766845 -13.766845 0.040824033 -0.030601258 0.092326657 0.060746702 -13.766845 0 348800 -13.766846 -13.766846 0.028598907 -0.042641425 0.056422332 0.072015813 -13.766846 0 348900 -13.766846 -13.766846 0.042865308 0.05662966 0.021490127 0.050476136 -13.766846 0 349000 -13.766846 -13.766846 0.010357378 0.010796387 0.010768397 0.0095073499 -13.766846 0 349100 -13.766846 -13.766846 0.0040581151 0.0019051047 0.0011398193 0.0091294213 -13.766846 0 349200 -13.766846 -13.766846 0.00012660541 -3.2543825e-05 -0.00070977884 0.0011221389 -13.766846 0 349282 -13.766846 -13.766846 9.301763e-07 2.4140712e-06 9.5111962e-06 -9.1347385e-06 -13.766846 0 Loop time of 14.7956 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7661793479 -13.7668461854 -13.7668461854 Force two-norm initial, final = 0.111316 2.91873e-07 Force max component initial, final = 0.109064 5.93329e-08 Final line search alpha, max atom move = 0.5 2.96664e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.396 | 14.396 | 14.396 | 0.0 | 97.30 Neigh | 0.083537 | 0.083537 | 0.083537 | 0.0 | 0.56 Comm | 0.091256 | 0.091256 | 0.091256 | 0.0 | 0.62 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.0014973 | 0.0014973 | 0.0014973 | 0.0 | 0.01 Other | | 0.2233 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136961 ave 136961 max 136961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136961 Ave neighs/atom = 1180.7 Neighbor list builds = 35 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349282 -13.774341 -13.774341 -12.102995 1.7141722 -0.99735862 -37.025799 -13.774341 0 349300 -13.775045 -13.775045 -1.2662543 -0.5079189 -2.1086398 -1.1822041 -13.775045 0 349400 -13.775165 -13.775165 -0.094543441 -0.28345909 -0.5197833 0.51961207 -13.775165 0 349500 -13.775169 -13.775169 -0.023991231 -0.021787523 -0.019736833 -0.030449336 -13.775169 0 349600 -13.775169 -13.775169 -0.0031090562 -0.023770029 0.011767918 0.0026749429 -13.775169 0 349700 -13.775169 -13.775169 2.1809112e-05 0.00026243552 0.00086850824 -0.0010655164 -13.775169 0 349800 -13.775169 -13.775169 0.0010338154 0.0008516665 0.0025880923 -0.00033831261 -13.775169 0 349900 -13.775169 -13.775169 0.00014348303 5.0916786e-05 0.00020203253 0.00017749978 -13.775169 0 349994 -13.775169 -13.775169 1.9344834e-06 1.9757881e-06 1.8008888e-06 2.0267733e-06 -13.775169 0 Loop time of 14.8302 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7743411807 -13.775169001 -13.775169001 Force two-norm initial, final = 0.122455 3.15742e-08 Force max component initial, final = 0.120006 6.56927e-09 Final line search alpha, max atom move = 0.5 3.28464e-09 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.417 | 14.417 | 14.417 | 0.0 | 97.21 Neigh | 0.09803 | 0.09803 | 0.09803 | 0.0 | 0.66 Comm | 0.091085 | 0.091085 | 0.091085 | 0.0 | 0.61 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.00 Modify | 0.0014875 | 0.0014875 | 0.0014875 | 0.0 | 0.01 Other | | 0.2221 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137028 ave 137028 max 137028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137028 Ave neighs/atom = 1181.28 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 : 349994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349994 -13.783311 -13.783311 -12.994012 1.1052183 -0.84002803 -39.247225 -13.783311 0 350000 -13.783943 -13.783943 0.558531 0.4826177 0.44143967 0.75153564 -13.783943 0 350100 -13.78426 -13.78426 -0.0081775844 0.10788591 -0.03224324 -0.10017542 -13.78426 0 350200 -13.78426 -13.78426 0.12157048 0.074024198 0.0060638453 0.2846234 -13.78426 0 350300 -13.784261 -13.784261 -0.045240864 -0.048921864 -0.016326882 -0.070473846 -13.784261 0 350400 -13.784261 -13.784261 0.11275387 0.025650402 0.026943369 0.28566785 -13.784261 0 350500 -13.784261 -13.784261 0.0019238061 0.00768372 -0.0047542886 0.0028419868 -13.784261 0 350600 -13.784261 -13.784261 0.00024213723 0.00036134005 0.00070827925 -0.00034320761 -13.784261 0 350700 -13.784261 -13.784261 -4.7870337e-07 1.3315615e-05 -1.1495477e-05 -3.2562479e-06 -13.784261 0 Loop time of 14.7872 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7833111115 -13.7842608822 -13.7842608822 Force two-norm initial, final = 0.129697 7.77184e-07 Force max component initial, final = 0.127142 1.44964e-07 Final line search alpha, max atom move = 0.5 7.24822e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.386 | 14.386 | 14.386 | 0.0 | 97.29 Neigh | 0.08706 | 0.08706 | 0.08706 | 0.0 | 0.59 Comm | 0.090014 | 0.090014 | 0.090014 | 0.0 | 0.61 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.00 Modify | 0.0014389 | 0.0014389 | 0.0014389 | 0.0 | 0.01 Other | | 0.2225 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137140 ave 137140 max 137140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137140 Ave neighs/atom = 1182.24 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 : 350700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350700 -13.792661 -13.792661 -13.256472 0.17794122 -0.48486897 -39.462487 -13.792661 0 350800 -13.793631 -13.793631 -0.47932691 -0.026434116 -0.58494445 -0.82660215 -13.793631 0 350900 -13.793632 -13.793632 -0.069809691 -0.14650231 0.00050571183 -0.063432479 -13.793632 0 351000 -13.793634 -13.793634 -0.12595356 -0.074923597 -0.19300818 -0.10992891 -13.793634 0 351100 -13.793637 -13.793637 0.32415505 0.71223216 0.68309232 -0.42285934 -13.793637 0 351200 -13.793637 -13.793637 0.01100559 0.0010275339 0.042341224 -0.010351989 -13.793637 0 351300 -13.793637 -13.793637 -0.00097665546 0.019808414 -0.013778741 -0.0089596395 -13.793637 0 351400 -13.793637 -13.793637 -0.0037488958 -0.0047074796 -0.0027410596 -0.0037981483 -13.793637 0 351500 -13.793637 -13.793637 -0.0013601079 -0.0015401777 -0.001108503 -0.001431643 -13.793637 0 351535 -13.793637 -13.793637 5.2666963e-07 3.6439422e-06 -4.3269277e-05 4.1205343e-05 -13.793637 0 Loop time of 17.5154 on 1 procs for 835 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7926612708 -13.793637412 -13.793637412 Force two-norm initial, final = 0.130339 4.41032e-07 Force max component initial, final = 0.127771 1.40032e-07 Final line search alpha, max atom move = 1 1.40032e-07 Iterations, force evaluations = 835 1667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.076 | 17.076 | 17.076 | 0.0 | 97.49 Neigh | 0.074034 | 0.074034 | 0.074034 | 0.0 | 0.42 Comm | 0.1032 | 0.1032 | 0.1032 | 0.0 | 0.59 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0016181 | 0.0016181 | 0.0016181 | 0.0 | 0.01 Other | | 0.2605 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137214 ave 137214 max 137214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137214 Ave neighs/atom = 1182.88 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 : 351535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351535 -13.801628 -13.801628 -12.49154 -1.1477199 0.20046664 -36.527368 -13.801628 0 351600 -13.802449 -13.802449 0.19581295 0.076060821 0.22077491 0.29060311 -13.802449 0 351700 -13.802472 -13.802472 -0.031372693 -0.050096714 0.038241885 -0.082263251 -13.802472 0 351800 -13.802472 -13.802472 -0.043919985 -0.053562953 -0.045969116 -0.032227887 -13.802472 0 351900 -13.802473 -13.802473 -0.024986744 -0.26395941 0.089289676 0.099709497 -13.802473 0 352000 -13.802473 -13.802473 0.014767146 0.0033556114 -0.016762872 0.057708699 -13.802473 0 352100 -13.802473 -13.802473 0.00083495735 0.0024562089 -0.0013663502 0.0014150133 -13.802473 0 352200 -13.802473 -13.802473 0.001301997 0.00480874 0.0010507424 -0.0019534912 -13.802473 0 352300 -13.802473 -13.802473 -0.00051088552 -0.00073920159 -0.000585924 -0.00020753097 -13.802473 0 352400 -13.802473 -13.802473 0.00010140112 0.00014601462 0.00013434314 2.3845588e-05 -13.802473 0 352500 -13.802473 -13.802473 -1.3329193e-05 -4.4949679e-05 1.9460318e-07 4.7674969e-06 -13.802473 0 352600 -13.802473 -13.802473 -2.3470748e-06 -5.49998e-06 -4.4308452e-06 2.8896009e-06 -13.802473 0 352700 -13.802473 -13.802473 -2.9953389e-08 -8.82147e-08 -7.557828e-08 7.3932815e-08 -13.802473 0 352771 -13.802473 -13.802473 -9.3607201e-11 -8.6066191e-10 -3.8194745e-10 9.6178775e-10 -13.802473 0 Loop time of 25.505 on 1 procs for 1236 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8016277613 -13.8024731197 -13.8024731197 Force two-norm initial, final = 0.120703 6.10632e-12 Force max component initial, final = 0.118207 3.11272e-12 Final line search alpha, max atom move = 1 3.11272e-12 Iterations, force evaluations = 1236 2469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.901 | 24.901 | 24.901 | 0.0 | 97.63 Neigh | 0.068714 | 0.068714 | 0.068714 | 0.0 | 0.27 Comm | 0.15063 | 0.15063 | 0.15063 | 0.0 | 0.59 Output | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.00 Modify | 0.002434 | 0.002434 | 0.002434 | 0.0 | 0.01 Other | | 0.3821 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137238 ave 137238 max 137238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137238 Ave neighs/atom = 1183.09 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352771 -13.809066 -13.809066 -10.230804 -2.6368422 1.3476781 -29.403247 -13.809066 0 352800 -13.809552 -13.809552 -1.2371614 -0.9858102 -0.88483892 -1.840835 -13.809552 0 352900 -13.809609 -13.809609 -0.10216526 -0.092053693 -0.11824456 -0.096197511 -13.809609 0 353000 -13.80961 -13.80961 0.023739963 0.0093535607 0.028133006 0.033733323 -13.80961 0 353100 -13.80961 -13.80961 0.023161257 0.081676103 0.035876092 -0.048068426 -13.80961 0 353200 -13.80961 -13.80961 -0.0014146855 -0.0034814127 -0.00092839886 0.0001657551 -13.80961 0 353300 -13.80961 -13.80961 0.0031096486 0.0039236608 0.0017299155 0.0036753694 -13.80961 0 353400 -13.80961 -13.80961 -0.00021060387 -7.523748e-05 -1.6959182e-05 -0.00053961494 -13.80961 0 353477 -13.80961 -13.80961 4.0526473e-08 5.4805386e-07 -6.4086557e-07 2.1439113e-07 -13.80961 0 Loop time of 14.5993 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8090656844 -13.809609987 -13.809609987 Force two-norm initial, final = 0.0975894 1.21501e-07 Force max component initial, final = 0.0951078 3.0126e-08 Final line search alpha, max atom move = 0.5 1.5063e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.223 | 14.223 | 14.223 | 0.0 | 97.42 Neigh | 0.067772 | 0.067772 | 0.067772 | 0.0 | 0.46 Comm | 0.087766 | 0.087766 | 0.087766 | 0.0 | 0.60 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.00 Modify | 0.0014174 | 0.0014174 | 0.0014174 | 0.0 | 0.01 Other | | 0.219 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137278 ave 137278 max 137278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137278 Ave neighs/atom = 1183.43 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 : 353477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353477 -13.813654 -13.813654 -6.2824696 -4.1916422 2.895635 -17.551402 -13.813654 0 353500 -13.813822 -13.813822 -0.25138438 -0.35774652 -0.36819359 -0.028213017 -13.813822 0 353600 -13.813841 -13.813841 -0.19562604 -0.76328723 0.05577631 0.1206328 -13.813841 0 353700 -13.813843 -13.813843 -0.25995653 -0.48150859 -0.1264632 -0.17189779 -13.813843 0 353800 -13.813844 -13.813844 -0.04200337 -0.19984715 -0.22419378 0.29803081 -13.813844 0 353900 -13.813844 -13.813844 -0.0013746658 0.016696888 -0.011532834 -0.0092880514 -13.813844 0 354000 -13.813844 -13.813844 -0.0024512398 -0.00756023 0.0019871631 -0.0017806526 -13.813844 0 354100 -13.813844 -13.813844 0.00014021987 0.00022422232 9.6433616e-05 0.00010000368 -13.813844 0 354183 -13.813844 -13.813844 2.6265983e-09 -2.2115922e-09 4.3512188e-08 -3.3420801e-08 -13.813844 0 Loop time of 14.6831 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.813653844 -13.8138442826 -13.8138442826 Force two-norm initial, final = 0.0602768 5.89773e-09 Force max component initial, final = 0.0567513 1.368e-09 Final line search alpha, max atom move = 0.5 6.83999e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.341 | 14.341 | 14.341 | 0.0 | 97.67 Neigh | 0.032304 | 0.032304 | 0.032304 | 0.0 | 0.22 Comm | 0.087377 | 0.087377 | 0.087377 | 0.0 | 0.60 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.00 Modify | 0.0014904 | 0.0014904 | 0.0014904 | 0.0 | 0.01 Other | | 0.2202 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137270 ave 137270 max 137270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137270 Ave neighs/atom = 1183.36 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 : 354183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354183 -13.814491 -13.814491 -1.1148564 -5.3888797 4.6028859 -2.5585756 -13.814491 0 354200 -13.814496 -13.814496 0.042082743 0.5134938 -0.053574697 -0.33367087 -13.814496 0 354300 -13.814496 -13.814496 0.0087491449 0.014100818 0.0043019271 0.0078446896 -13.814496 0 354400 -13.814496 -13.814496 -0.0013460817 -0.00093030929 -0.001574924 -0.0015330119 -13.814496 0 354500 -13.814496 -13.814496 6.0839712e-06 -0.00012097931 -2.8272865e-05 0.00016750409 -13.814496 0 354600 -13.814496 -13.814496 -0.0001381174 -7.7379094e-05 0.00020483427 -0.00054180737 -13.814496 0 354700 -13.814496 -13.814496 2.1736957e-07 1.3947277e-06 7.91655e-07 -1.534274e-06 -13.814496 0 354800 -13.814496 -13.814496 9.3006915e-08 7.4816603e-08 8.7176558e-08 1.1702758e-07 -13.814496 0 354900 -13.814496 -13.814496 1.0644718e-08 1.1949681e-08 1.2357949e-08 7.6265236e-09 -13.814496 0 355000 -13.814496 -13.814496 3.9693302e-09 2.8207337e-09 4.2231249e-09 4.864132e-09 -13.814496 0 355100 -13.814496 -13.814496 2.885533e-09 2.437826e-09 3.3391312e-09 2.8796417e-09 -13.814496 0 355184 -13.814496 -13.814496 8.1733528e-10 1.3232179e-09 1.1250528e-09 3.7351493e-12 -13.814496 0 Loop time of 20.9071 on 1 procs for 1001 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8144905666 -13.8144961234 -13.8144961234 Force two-norm initial, final = 0.0244199 5.85832e-12 Force max component initial, final = 0.0174209 4.27796e-12 Final line search alpha, max atom move = 1 4.27796e-12 Iterations, force evaluations = 1001 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.466 | 20.466 | 20.466 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12246 | 0.12246 | 0.12246 | 0.0 | 0.59 Output | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.00 Modify | 0.0020392 | 0.0020392 | 0.0020392 | 0.0 | 0.01 Other | | 0.3162 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137318 ave 137318 max 137318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137318 Ave neighs/atom = 1183.78 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355184 -13.811737 -13.811737 4.0645445 -6.0987717 6.0570501 12.235355 -13.811737 0 355200 -13.811811 -13.811811 -1.6994308 -1.9530713 2.5216951 -5.6669162 -13.811811 0 355300 -13.811825 -13.811825 -0.014837512 -0.079129692 0.040300094 -0.0056829395 -13.811825 0 355400 -13.811825 -13.811825 0.014499583 0.0065642399 0.016131767 0.020802742 -13.811825 0 355500 -13.811825 -13.811825 -0.00022210949 -0.012279935 -0.0030590784 0.014672685 -13.811825 0 355600 -13.811825 -13.811825 -0.0029960364 -0.0026709479 -0.0021167866 -0.0042003747 -13.811825 0 355700 -13.811825 -13.811825 3.9768513e-05 -0.0059677093 -0.0049411372 0.011028152 -13.811825 0 355800 -13.811825 -13.811825 0.00075621363 0.00086219403 0.00078206416 0.00062438271 -13.811825 0 355900 -13.811825 -13.811825 1.1393523e-05 -0.00011940077 0.00016807502 -1.4493679e-05 -13.811825 0 356000 -13.811825 -13.811825 -9.6182851e-05 -0.00016053839 -3.0722809e-05 -9.728735e-05 -13.811825 0 356082 -13.811825 -13.811825 -1.2308082e-10 -2.1513506e-09 -5.2286009e-10 2.3049682e-09 -13.811825 0 Loop time of 18.6624 on 1 procs for 898 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8117372457 -13.811825138 -13.811825138 Force two-norm initial, final = 0.0490523 1.92084e-11 Force max component initial, final = 0.0395525 7.4508e-12 Final line search alpha, max atom move = 1 7.4508e-12 Iterations, force evaluations = 898 1793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.245 | 18.245 | 18.245 | 0.0 | 97.76 Neigh | 0.031201 | 0.031201 | 0.031201 | 0.0 | 0.17 Comm | 0.10773 | 0.10773 | 0.10773 | 0.0 | 0.58 Output | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.00 Modify | 0.0016797 | 0.0016797 | 0.0016797 | 0.0 | 0.01 Other | | 0.2764 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137374 ave 137374 max 137374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137374 Ave neighs/atom = 1184.26 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 : 356082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356082 -13.806539 -13.806539 7.9742409 -6.2591681 6.8136797 23.368211 -13.806539 0 356100 -13.806793 -13.806793 -1.1663781 1.1018024 -2.6556307 -1.9453061 -13.806793 0 356200 -13.806836 -13.806836 0.13324253 0.030175553 0.1110736 0.25847843 -13.806836 0 356300 -13.806837 -13.806837 -0.011301966 -0.036599483 -0.00015950174 0.0028530881 -13.806837 0 356400 -13.806837 -13.806837 -0.029032113 -0.055621719 -0.024912044 -0.0065625753 -13.806837 0 356500 -13.806837 -13.806837 -0.0052266891 -0.0031120365 -0.0060797493 -0.0064882813 -13.806837 0 356600 -13.806837 -13.806837 0.00010144326 -0.001763166 0.0015112452 0.00055625063 -13.806837 0 356700 -13.806837 -13.806837 0.0001225423 5.4589095e-05 0.00022452317 8.8514649e-05 -13.806837 0 356788 -13.806837 -13.806837 -1.812489e-09 4.2515736e-08 1.1060756e-08 -5.9013959e-08 -13.806837 0 Loop time of 13.8547 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.806539032 -13.80683658 -13.80683658 Force two-norm initial, final = 0.0827852 1.57383e-08 Force max component initial, final = 0.0755506 2.69627e-09 Final line search alpha, max atom move = 0.5 1.34814e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.52 | 13.52 | 13.52 | 0.0 | 97.58 Neigh | 0.04077 | 0.04077 | 0.04077 | 0.0 | 0.29 Comm | 0.083793 | 0.083793 | 0.083793 | 0.0 | 0.60 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.0012941 | 0.0012941 | 0.0012941 | 0.0 | 0.01 Other | | 0.2085 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137355 ave 137355 max 137355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137355 Ave neighs/atom = 1184.09 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 : 356788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356788 -13.801583 -13.801583 8.1389324 1.7384837 -0.40530297 23.083616 -13.801583 0 356800 -13.801811 -13.801811 -0.93280759 -1.1726351 -0.54112767 -1.08466 -13.801811 0 356900 -13.801861 -13.801861 0.16461416 -0.12865614 0.27554615 0.34695248 -13.801861 0 357000 -13.801866 -13.801866 -0.013032341 0.064177813 0.0089080087 -0.11218285 -13.801866 0 357100 -13.801867 -13.801867 0.03030829 0.01904826 0.013896346 0.057980264 -13.801867 0 357200 -13.801868 -13.801868 -0.020240168 -0.085792968 -0.00078031487 0.02585278 -13.801868 0 357300 -13.801868 -13.801868 0.00014947237 -0.0019043208 -0.0016045273 0.0039572653 -13.801868 0 357400 -13.801868 -13.801868 0.00079522437 0.0013540355 -7.813633e-05 0.001109774 -13.801868 0 357500 -13.801868 -13.801868 3.1534285e-07 3.8294292e-07 1.6897416e-07 3.9411146e-07 -13.801868 0 Loop time of 13.9322 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8015826815 -13.80186754 -13.80186754 Force two-norm initial, final = 0.0764741 3.38704e-08 Force max component initial, final = 0.0746489 7.36854e-09 Final line search alpha, max atom move = 0.5 3.68427e-09 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.602 | 13.602 | 13.602 | 0.0 | 97.63 Neigh | 0.033478 | 0.033478 | 0.033478 | 0.0 | 0.24 Comm | 0.084858 | 0.084858 | 0.084858 | 0.0 | 0.61 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.0013885 | 0.0013885 | 0.0013885 | 0.0 | 0.01 Other | | 0.2098 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137299 ave 137299 max 137299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137299 Ave neighs/atom = 1183.61 Neighbor list builds = 15 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 : 357500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357500 -13.794754 -13.794754 10.855204 -5.3290795 5.8757391 32.018952 -13.794754 0 357600 -13.795277 -13.795277 -0.11647201 -0.045078756 -0.13165712 -0.17268014 -13.795277 0 357700 -13.795282 -13.795282 -0.16990818 -0.12421321 -0.084638571 -0.30087275 -13.795282 0 357800 -13.795282 -13.795282 -0.088021097 -0.0089856523 -0.13057325 -0.12450439 -13.795282 0 357900 -13.795283 -13.795283 -0.025144567 -0.0051106204 -0.02431921 -0.04600387 -13.795283 0 358000 -13.795283 -13.795283 -0.0049684424 -0.00096996481 -0.0039933031 -0.0099420592 -13.795283 0 358100 -13.795283 -13.795283 -0.0029516508 0.0001705643 -0.00090665862 -0.008118858 -13.795283 0 358200 -13.795283 -13.795283 -0.002073546 0.00024476851 0.0017007222 -0.0081661286 -13.795283 0 358300 -13.795283 -13.795283 0.00039551508 0.000419125 0.00040245206 0.00036496819 -13.795283 0 358400 -13.795283 -13.795283 3.1263766e-06 7.6037931e-07 5.1264567e-06 3.4922938e-06 -13.795283 0 358500 -13.795283 -13.795283 9.5175803e-08 5.0920269e-08 1.642959e-07 7.0311246e-08 -13.795283 0 358525 -13.795283 -13.795283 -4.7151264e-09 -7.1309108e-09 -4.1070109e-09 -2.9074574e-09 -13.795283 0 Loop time of 23.9266 on 1 procs for 1025 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.794753751 -13.7952825062 -13.7952825062 Force two-norm initial, final = 0.108838 3.76791e-11 Force max component initial, final = 0.103571 2.30777e-11 Final line search alpha, max atom move = 1 2.30777e-11 Iterations, force evaluations = 1025 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.09 | 23.09 | 23.09 | 0.0 | 96.50 Neigh | 0.065155 | 0.065155 | 0.065155 | 0.0 | 0.27 Comm | 0.19725 | 0.19725 | 0.19725 | 0.0 | 0.82 Output | 0.02308 | 0.02308 | 0.02308 | 0.0 | 0.10 Modify | 0.01962 | 0.01962 | 0.01962 | 0.0 | 0.08 Other | | 0.5312 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137196 ave 137196 max 137196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137196 Ave neighs/atom = 1182.72 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 : 358525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358525 -13.788252 -13.788252 10.88361 -4.9103453 5.3765353 32.18464 -13.788252 0 358600 -13.788768 -13.788768 -0.08724484 -0.32617645 -0.078787129 0.14322906 -13.788768 0 358700 -13.788775 -13.788775 0.01514168 0.0074043019 -0.012962682 0.05098342 -13.788775 0 358800 -13.788775 -13.788775 0.050242632 -0.028028954 0.012255904 0.16650095 -13.788775 0 358900 -13.788775 -13.788775 -0.0067697202 -0.005164709 -0.0086128024 -0.0065316492 -13.788775 0 359000 -13.788775 -13.788775 -0.0034777245 -0.0047834223 -0.0029338593 -0.0027158919 -13.788775 0 359100 -13.788775 -13.788775 0.0014435388 0.0011108592 0.0016683148 0.0015514423 -13.788775 0 359200 -13.788775 -13.788775 -0.00046198533 -0.0004235436 -0.00029634463 -0.00066606777 -13.788775 0 359300 -13.788775 -13.788775 -7.830199e-05 -5.639163e-05 -0.00014225778 -3.6256566e-05 -13.788775 0 359400 -13.788775 -13.788775 -9.9440136e-06 -8.5333203e-06 -1.2228702e-05 -9.0700186e-06 -13.788775 0 359500 -13.788775 -13.788775 -1.9161825e-05 -2.514653e-05 -6.8753151e-06 -2.546363e-05 -13.788775 0 359582 -13.788775 -13.788775 1.3890728e-10 2.0578e-09 -5.9215551e-09 4.280477e-09 -13.788775 0 Loop time of 29.6153 on 1 procs for 1057 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.78825159 -13.7887749519 -13.7887749519 Force two-norm initial, final = 0.108883 6.82225e-09 Force max component initial, final = 0.104143 1.70043e-09 Final line search alpha, max atom move = 0.5 8.50214e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.023 | 29.023 | 29.023 | 0.0 | 98.00 Neigh | 0.061125 | 0.061125 | 0.061125 | 0.0 | 0.21 Comm | 0.10745 | 0.10745 | 0.10745 | 0.0 | 0.36 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.00 Modify | 0.0016162 | 0.0016162 | 0.0016162 | 0.0 | 0.01 Other | | 0.4219 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137196 ave 137196 max 137196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137196 Ave neighs/atom = 1182.72 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 : 359582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359582 -13.782437 -13.782437 9.9452057 -4.2957025 4.6001669 29.531153 -13.782437 0 359600 -13.782811 -13.782811 -0.91264479 -0.37361335 -0.42381619 -1.9405048 -13.782811 0 359700 -13.782871 -13.782871 0.082580769 -0.036208228 0.19958038 0.084370157 -13.782871 0 359800 -13.782874 -13.782874 -0.067471392 0.10999461 -0.19676494 -0.11564385 -13.782874 0 359900 -13.782874 -13.782874 -0.0019051945 0.00060760878 -0.004589894 -0.0017332985 -13.782874 0 360000 -13.782874 -13.782874 0.0030857408 0.0016679841 0.0027638999 0.0048253385 -13.782874 0 360100 -13.782874 -13.782874 0.00089320514 0.0005967963 0.0001878741 0.001894945 -13.782874 0 360152 -13.782874 -13.782874 -0.00078088309 -0.00010587947 -0.0003153064 -0.0019214634 -13.782874 0 Loop time of 17.233 on 1 procs for 570 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 = -13.7824373616 -13.7828736965 -13.7828736965 Force two-norm initial, final = 0.0996338 6.45476e-06 Force max component initial, final = 0.0955909 6.21946e-06 Final line search alpha, max atom move = 1 6.21946e-06 Iterations, force evaluations = 570 1139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.858 | 16.858 | 16.858 | 0.0 | 97.82 Neigh | 0.04179 | 0.04179 | 0.04179 | 0.0 | 0.24 Comm | 0.072959 | 0.072959 | 0.072959 | 0.0 | 0.42 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.01 Other | | 0.2596 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137164 ave 137164 max 137164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137164 Ave neighs/atom = 1182.45 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 : 360152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360152 -13.777551 -13.777551 8.4055328 -3.6108793 3.7343648 25.093113 -13.777551 0 360200 -13.777851 -13.777851 -0.30364707 -1.3664941 -0.79107189 1.2466248 -13.777851 0 360300 -13.777865 -13.777865 -0.40213776 -0.31506705 0.20359396 -1.0949402 -13.777865 0 360400 -13.777867 -13.777867 0.18790066 0.2521047 -0.042012276 0.35360954 -13.777867 0 360500 -13.777868 -13.777868 -0.10905015 -0.24558208 0.078652451 -0.16022083 -13.777868 0 360600 -13.777868 -13.777868 0.10947408 0.034568377 0.081237501 0.21261636 -13.777868 0 360700 -13.777868 -13.777868 -0.011045585 -0.035475417 -0.0082628106 0.010601472 -13.777868 0 360800 -13.777868 -13.777868 -0.0017921576 0.0010497711 -0.0019922882 -0.0044339555 -13.777868 0 360864 -13.777868 -13.777868 6.8077351e-05 7.5873197e-05 4.8138552e-05 8.0220302e-05 -13.777868 0 Loop time of 19.9712 on 1 procs for 712 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7775506387 -13.7778681093 -13.7778681093 Force two-norm initial, final = 0.0845706 1.87161e-06 Force max component initial, final = 0.0812523 5.0513e-07 Final line search alpha, max atom move = 0.5 2.52565e-07 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.511 | 19.511 | 19.511 | 0.0 | 97.70 Neigh | 0.083608 | 0.083608 | 0.083608 | 0.0 | 0.42 Comm | 0.090844 | 0.090844 | 0.090844 | 0.0 | 0.45 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.001128 | 0.001128 | 0.001128 | 0.0 | 0.01 Other | | 0.2841 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137124 ave 137124 max 137124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137124 Ave neighs/atom = 1182.1 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 : 360864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360864 -13.773699 -13.773699 6.6277932 -2.8694932 2.8492698 19.903603 -13.773699 0 360900 -13.773889 -13.773889 -0.29266238 -0.2919119 0.27479744 -0.8608727 -13.773889 0 361000 -13.773896 -13.773896 -0.35534645 -0.032807628 -0.49330742 -0.53992429 -13.773896 0 361100 -13.773898 -13.773898 0.045396879 -0.23180545 0.23979855 0.12819754 -13.773898 0 361200 -13.773899 -13.773899 -0.13673239 0.016157751 -0.42310192 -0.0032529899 -13.773899 0 361300 -13.7739 -13.7739 -0.0018479429 -0.0039359552 -0.0015498832 -5.7990353e-05 -13.7739 0 361400 -13.7739 -13.7739 0.00019857524 -0.0024202534 0.0027714521 0.00024452707 -13.7739 0 361500 -13.7739 -13.7739 0.00015948909 5.1492717e-05 0.0002807431 0.00014623144 -13.7739 0 361570 -13.7739 -13.7739 -5.4055346e-09 1.8553966e-08 -8.1001017e-09 -2.6670468e-08 -13.7739 0 Loop time of 19.1994 on 1 procs for 706 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7736992198 -13.7739004299 -13.7739004299 Force two-norm initial, final = 0.0670334 1.24614e-08 Force max component initial, final = 0.0644673 2.6646e-09 Final line search alpha, max atom move = 0.5 1.3323e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.743 | 18.743 | 18.743 | 0.0 | 97.62 Neigh | 0.063853 | 0.063853 | 0.063853 | 0.0 | 0.33 Comm | 0.072406 | 0.072406 | 0.072406 | 0.0 | 0.38 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.0010948 | 0.0010948 | 0.0010948 | 0.0 | 0.01 Other | | 0.3185 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137156 ave 137156 max 137156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137156 Ave neighs/atom = 1182.38 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 : 361570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361570 -13.770925 -13.770925 4.7922244 -2.0265675 2.0040932 14.399148 -13.770925 0 361600 -13.771025 -13.771025 -0.055989236 -0.11638061 -0.28195053 0.23036343 -13.771025 0 361700 -13.771028 -13.771028 -0.048282307 -0.29794943 -0.077537375 0.23063989 -13.771028 0 361800 -13.77103 -13.77103 0.24337834 0.2657738 0.29064136 0.17371985 -13.77103 0 361900 -13.77103 -13.77103 -0.0046117925 0.17658835 0.023352058 -0.21377579 -13.77103 0 362000 -13.771031 -13.771031 0.040204491 0.11484355 -0.016524629 0.022294556 -13.771031 0 362100 -13.771031 -13.771031 0.014256078 -0.018619221 0.021937234 0.039450222 -13.771031 0 362200 -13.771031 -13.771031 0.0069069455 -0.010263258 0.024779737 0.006204358 -13.771031 0 362300 -13.771031 -13.771031 0.0024092236 0.0012904902 0.004997741 0.00093943976 -13.771031 0 362400 -13.771031 -13.771031 0.00088008527 0.0017940261 -0.00034569888 0.0011919286 -13.771031 0 362500 -13.771031 -13.771031 0.00017210432 0.00040888137 -7.489733e-05 0.00018232892 -13.771031 0 362600 -13.771031 -13.771031 2.9294691e-05 -1.1568636e-05 4.8314611e-05 5.1138097e-05 -13.771031 0 362700 -13.771031 -13.771031 -5.8565838e-05 -0.00011199039 8.5421893e-07 -6.456134e-05 -13.771031 0 362800 -13.771031 -13.771031 -1.1898906e-05 -3.9536956e-05 -7.498352e-06 1.1338589e-05 -13.771031 0 362900 -13.771031 -13.771031 1.5752213e-05 3.6393219e-05 -5.4262703e-06 1.6289691e-05 -13.771031 0 362978 -13.771031 -13.771031 -6.1269746e-09 6.2781189e-07 5.2456824e-07 -1.1707611e-06 -13.771031 0 Loop time of 39.665 on 1 procs for 1408 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7709254451 -13.7710313658 -13.7710313658 Force two-norm initial, final = 0.0484437 9.33786e-09 Force max component initial, final = 0.0466495 3.79293e-09 Final line search alpha, max atom move = 0.5 1.89647e-09 Iterations, force evaluations = 1408 2813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.789 | 38.789 | 38.789 | 0.0 | 97.79 Neigh | 0.024495 | 0.024495 | 0.024495 | 0.0 | 0.06 Comm | 0.22097 | 0.22097 | 0.22097 | 0.0 | 0.56 Output | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.00 Modify | 0.002089 | 0.002089 | 0.002089 | 0.0 | 0.01 Other | | 0.6283 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137037 ave 137037 max 137037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137037 Ave neighs/atom = 1181.35 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 : 362978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362978 -13.769243 -13.769243 2.8925042 -1.2569936 1.200478 8.7340281 -13.769243 0 363000 -13.769277 -13.769277 -1.5564121 -1.9703461 -0.86337931 -1.8355108 -13.769277 0 363100 -13.769282 -13.769282 0.023282572 0.024510709 0.028618913 0.016718092 -13.769282 0 363200 -13.769282 -13.769282 -0.020007203 -0.031336838 -0.025186112 -0.0034986589 -13.769282 0 363300 -13.769282 -13.769282 0.0035957875 0.0059025179 0.0078726213 -0.0029877766 -13.769282 0 363334 -13.769282 -13.769282 8.9720482e-05 8.8618434e-05 8.613307e-05 9.4409941e-05 -13.769282 0 Loop time of 10.2 on 1 procs for 356 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7692425257 -13.769281986 -13.769281986 Force two-norm initial, final = 0.0293899 1.00337e-06 Force max component initial, final = 0.0283009 3.05916e-07 Final line search alpha, max atom move = 0.5 1.52958e-07 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9153 | 9.9153 | 9.9153 | 0.0 | 97.21 Neigh | 0.054295 | 0.054295 | 0.054295 | 0.0 | 0.53 Comm | 0.037141 | 0.037141 | 0.037141 | 0.0 | 0.36 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.01 Other | | 0.1926 | | | 1.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137053 ave 137053 max 137053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137053 Ave neighs/atom = 1181.49 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 : 363334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363334 -13.768651 -13.768651 0.99935286 -0.46750479 0.41639785 3.0491655 -13.768651 0 363400 -13.768656 -13.768656 -0.0097329875 -0.0047679218 -0.011585998 -0.012845043 -13.768656 0 363500 -13.768656 -13.768656 -0.024613675 -0.025461347 -0.00064921589 -0.047730462 -13.768656 0 363600 -13.768656 -13.768656 -0.0019800382 0.0024279047 -0.0027378887 -0.0056301306 -13.768656 0 363699 -13.768656 -13.768656 -3.4342247e-06 4.9329509e-05 -6.0119697e-05 4.8751371e-07 -13.768656 0 Loop time of 11.1119 on 1 procs for 365 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7686511102 -13.7686561209 -13.7686561209 Force two-norm initial, final = 0.0102786 4.53783e-07 Force max component initial, final = 0.0098813 1.94834e-07 Final line search alpha, max atom move = 0.5 9.7417e-08 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.92 | 10.92 | 10.92 | 0.0 | 98.27 Neigh | 0.008409 | 0.008409 | 0.008409 | 0.0 | 0.08 Comm | 0.037584 | 0.037584 | 0.037584 | 0.0 | 0.34 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.00 Other | | 0.1455 | | | 1.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137051 ave 137051 max 137051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137051 Ave neighs/atom = 1181.47 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363699 -13.769152 -13.769152 -0.78439273 0.38567492 -0.31711927 -2.4217338 -13.769152 0 363700 -13.769152 -13.769152 0.35414894 0.64780379 0.39497761 0.019665411 -13.769152 0 363800 -13.769155 -13.769155 0.024374051 0.021563605 0.064119553 -0.012561005 -13.769155 0 363900 -13.769155 -13.769155 0.0019033924 0.00064764332 0.0023643159 0.0026982181 -13.769155 0 364000 -13.769155 -13.769155 0.001283961 0.0024934887 0.0012230445 0.00013534993 -13.769155 0 364100 -13.769155 -13.769155 -0.00017432747 0.00015631935 0.00037528849 -0.0010545902 -13.769155 0 364200 -13.769155 -13.769155 -1.6264477e-05 -1.9201862e-05 -2.1244706e-05 -8.3468633e-06 -13.769155 0 364300 -13.769155 -13.769155 8.6809877e-07 -1.1199792e-06 -1.1207431e-07 3.8363498e-06 -13.769155 0 364400 -13.769155 -13.769155 1.0799626e-08 2.6225128e-08 1.7606102e-08 -1.1432351e-08 -13.769155 0 364409 -13.769155 -13.769155 -1.1704908e-09 -5.8596029e-09 3.4167962e-08 -3.1819831e-08 -13.769155 0 Loop time of 21.7811 on 1 procs for 710 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7691516431 -13.7691547732 -13.7691547732 Force two-norm initial, final = 0.00815981 1.52785e-10 Force max component initial, final = 0.00784831 1.10728e-10 Final line search alpha, max atom move = 1 1.10728e-10 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.321 | 21.321 | 21.321 | 0.0 | 97.89 Neigh | 0.003844 | 0.003844 | 0.003844 | 0.0 | 0.02 Comm | 0.13101 | 0.13101 | 0.13101 | 0.0 | 0.60 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.0010817 | 0.0010817 | 0.0010817 | 0.0 | 0.00 Other | | 0.3236 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137019 ave 137019 max 137019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137019 Ave neighs/atom = 1181.2 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364409 -13.770744 -13.770744 -2.554268 1.1515103 -1.0445444 -7.7697699 -13.770744 0 364500 -13.770776 -13.770776 0.07752141 -0.057625655 -0.15463793 0.44482782 -13.770776 0 364600 -13.770777 -13.770777 0.049661183 -0.12206203 0.18778403 0.083261554 -13.770777 0 364700 -13.770777 -13.770777 0.0046710385 0.076779057 0.00039001331 -0.063155954 -13.770777 0 364800 -13.770777 -13.770777 0.011604257 -0.012670298 -0.0074244267 0.054907495 -13.770777 0 364900 -13.770777 -13.770777 0.010362068 0.0061761142 0.0055033354 0.019406753 -13.770777 0 365000 -13.770777 -13.770777 0.004392992 0.0042102918 0.004511705 0.0044569792 -13.770777 0 365100 -13.770777 -13.770777 0.0042459813 0.0064924399 0.0058416419 0.00040386206 -13.770777 0 365200 -13.770777 -13.770777 8.2025559e-05 8.3782438e-05 7.2446668e-05 8.9847572e-05 -13.770777 0 365300 -13.770777 -13.770777 7.3446165e-06 9.3791192e-06 5.1984531e-06 7.4562771e-06 -13.770777 0 365400 -13.770777 -13.770777 5.9318397e-07 4.7291974e-07 6.9727422e-07 6.0935794e-07 -13.770777 0 365500 -13.770777 -13.770777 1.3307167e-07 -1.923788e-07 3.5120911e-07 2.4038471e-07 -13.770777 0 365600 -13.770777 -13.770777 1.2923664e-08 1.4472509e-08 5.2735839e-09 1.9024898e-08 -13.770777 0 365700 -13.770777 -13.770777 -1.2170097e-11 2.3727824e-08 -2.0368921e-08 -3.3954131e-09 -13.770777 0 365800 -13.770777 -13.770777 -2.2647292e-08 3.8907384e-08 -1.8067805e-08 -8.8781455e-08 -13.770777 0 365862 -13.770777 -13.770777 -1.9267639e-09 -3.0872608e-09 -2.5782132e-09 -1.1481777e-10 -13.770777 0 Loop time of 40.4862 on 1 procs for 1453 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7707444617 -13.7707773519 -13.7707773519 Force two-norm initial, final = 0.0261511 1.37889e-11 Force max component initial, final = 0.0251794 1.00037e-11 Final line search alpha, max atom move = 1 1.00037e-11 Iterations, force evaluations = 1453 2901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.713 | 39.713 | 39.713 | 0.0 | 98.09 Neigh | 0.013849 | 0.013849 | 0.013849 | 0.0 | 0.03 Comm | 0.19988 | 0.19988 | 0.19988 | 0.0 | 0.49 Output | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.00 Modify | 0.0022187 | 0.0022187 | 0.0022187 | 0.0 | 0.01 Other | | 0.5565 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137027 ave 137027 max 137027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137027 Ave neighs/atom = 1181.27 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 : 365862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365862 -13.773428 -13.773428 -4.2505368 1.9005813 -1.7901075 -12.862084 -13.773428 0 365900 -13.773515 -13.773515 0.17551094 0.38274171 0.07799702 0.065794085 -13.773515 0 366000 -13.773519 -13.773519 -0.5154525 -0.76090372 -0.52028863 -0.26516515 -13.773519 0 366100 -13.77352 -13.77352 0.023151504 0.067674271 -0.10752079 0.10930103 -13.77352 0 366200 -13.77352 -13.77352 -0.012956369 0.048738053 -0.032407212 -0.055199948 -13.77352 0 366300 -13.77352 -13.77352 -0.00025339564 0.00021761383 0.00046813266 -0.0014459334 -13.77352 0 366400 -13.77352 -13.77352 0.0025745414 0.0015850893 0.0035430434 0.0025954915 -13.77352 0 366500 -13.77352 -13.77352 -6.0243494e-05 -0.00012086793 -4.6270888e-05 -1.3591668e-05 -13.77352 0 366572 -13.77352 -13.77352 9.4934983e-08 7.4280449e-08 5.2597255e-08 1.5792725e-07 -13.77352 0 Loop time of 21.4685 on 1 procs for 710 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7734280399 -13.7735203683 -13.7735203683 Force two-norm initial, final = 0.043318 5.00708e-08 Force max component initial, final = 0.0416778 1.05337e-08 Final line search alpha, max atom move = 0.5 5.26687e-09 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.031 | 21.031 | 21.031 | 0.0 | 97.96 Neigh | 0.067865 | 0.067865 | 0.067865 | 0.0 | 0.32 Comm | 0.088065 | 0.088065 | 0.088065 | 0.0 | 0.41 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0010598 | 0.0010598 | 0.0010598 | 0.0 | 0.00 Other | | 0.2804 | | | 1.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137043 ave 137043 max 137043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137043 Ave neighs/atom = 1181.41 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 : 366572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366572 -13.777188 -13.777188 -5.8837429 2.5016582 -2.4650874 -17.687799 -13.777188 0 366600 -13.77735 -13.77735 -0.051630019 0.11341492 -0.24825059 -0.02005439 -13.77735 0 366700 -13.777366 -13.777366 -0.0060313868 0.10040838 -0.18627258 0.067770043 -13.777366 0 366800 -13.777366 -13.777366 0.035915917 0.034289046 0.10064129 -0.027182588 -13.777366 0 366900 -13.777366 -13.777366 -0.049297233 -0.07262291 -0.062630164 -0.012638624 -13.777366 0 367000 -13.777366 -13.777366 0.0071823467 0.00019098359 0.0078851663 0.01347089 -13.777366 0 367100 -13.777366 -13.777366 0.0019208184 0.0019594511 0.00078851078 0.0030144935 -13.777366 0 367200 -13.777366 -13.777366 0.00040549569 0.00029080036 0.00040490355 0.00052078316 -13.777366 0 367278 -13.777366 -13.777366 6.5925122e-07 6.8647375e-06 -6.9874628e-06 2.100479e-06 -13.777366 0 Loop time of 19.0183 on 1 procs for 706 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7771882235 -13.777366018 -13.777366018 Force two-norm initial, final = 0.0595173 1.1242e-06 Force max component initial, final = 0.0573054 2.59639e-07 Final line search alpha, max atom move = 0.5 1.2982e-07 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.536 | 18.536 | 18.536 | 0.0 | 97.46 Neigh | 0.098445 | 0.098445 | 0.098445 | 0.0 | 0.52 Comm | 0.10187 | 0.10187 | 0.10187 | 0.0 | 0.54 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.01 Other | | 0.2811 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137034 ave 137034 max 137034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137034 Ave neighs/atom = 1181.33 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 : 367278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367278 -13.781978 -13.781978 -7.3647207 3.1172733 -3.1631888 -22.048247 -13.781978 0 367300 -13.78223 -13.78223 -0.36586708 -0.60549501 -0.86301378 0.37090754 -13.78223 0 367400 -13.78226 -13.78226 0.17694474 0.24566691 0.13108756 0.15407976 -13.78226 0 367500 -13.78226 -13.78226 0.0043160044 0.00047655719 0.00032177165 0.012149684 -13.78226 0 367600 -13.78226 -13.78226 0.0017895447 0.0030944125 0.0026736862 -0.00039946466 -13.78226 0 367700 -13.78226 -13.78226 7.1909192e-05 -0.00037202879 0.00047726763 0.00011048874 -13.78226 0 367800 -13.78226 -13.78226 2.1827019e-05 8.4767595e-06 2.4197964e-05 3.2806335e-05 -13.78226 0 367900 -13.78226 -13.78226 -1.0067922e-07 -8.7060369e-08 -9.0574399e-08 -1.2440289e-07 -13.78226 0 367983 -13.78226 -13.78226 6.3706928e-10 7.8002193e-10 5.541354e-10 5.7705051e-10 -13.78226 0 Loop time of 17.6181 on 1 procs for 705 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7819783385 -13.7822597595 -13.7822597595 Force two-norm initial, final = 0.0742231 4.70863e-12 Force max component initial, final = 0.0714162 2.52569e-12 Final line search alpha, max atom move = 1 2.52569e-12 Iterations, force evaluations = 705 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.128 | 17.128 | 17.128 | 0.0 | 97.22 Neigh | 0.10746 | 0.10746 | 0.10746 | 0.0 | 0.61 Comm | 0.088679 | 0.088679 | 0.088679 | 0.0 | 0.50 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.01 Other | | 0.2924 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136954 ave 136954 max 136954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136954 Ave neighs/atom = 1180.64 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 : 367983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367983 -13.787685 -13.787685 -8.5878503 3.6693001 -3.8826038 -25.550247 -13.787685 0 368000 -13.788017 -13.788017 -0.37634466 -0.31531255 -0.39276424 -0.42095718 -13.788017 0 368100 -13.788072 -13.788072 -0.31070176 -0.39862709 -0.27302174 -0.26045644 -13.788072 0 368200 -13.788072 -13.788072 -0.015018311 -0.058334246 0.0082489957 0.0050303165 -13.788072 0 368300 -13.788072 -13.788072 -0.00104509 0.00078983427 -0.0031459324 -0.00077917183 -13.788072 0 368400 -13.788072 -13.788072 -0.00062770166 -0.0015137091 -0.0013582076 0.00098881174 -13.788072 0 368422 -13.788072 -13.788072 0.00029755801 0.00034976769 0.00050174751 4.1158823e-05 -13.788072 0 Loop time of 12.3866 on 1 procs for 439 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 = -13.7876851118 -13.7880721979 -13.7880721979 Force two-norm initial, final = 0.0861423 2.01207e-06 Force max component initial, final = 0.0827358 1.62428e-06 Final line search alpha, max atom move = 1 1.62428e-06 Iterations, force evaluations = 439 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.102 | 12.102 | 12.102 | 0.0 | 97.70 Neigh | 0.058645 | 0.058645 | 0.058645 | 0.0 | 0.47 Comm | 0.047884 | 0.047884 | 0.047884 | 0.0 | 0.39 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.01 Other | | 0.1776 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136986 ave 136986 max 136986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136986 Ave neighs/atom = 1180.91 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368422 -13.794065 -13.794065 -9.410197 4.1274544 -4.5097334 -27.848312 -13.794065 0 368500 -13.79453 -13.79453 -0.23567453 -0.087259766 -0.38395667 -0.23580716 -13.79453 0 368600 -13.794534 -13.794534 0.032872882 0.06734173 0.07423366 -0.042956744 -13.794534 0 368700 -13.794534 -13.794534 0.004878961 0.078109913 0.015454405 -0.078927436 -13.794534 0 368800 -13.794534 -13.794534 0.00025125886 0.015970465 -0.019200067 0.0039833783 -13.794534 0 368900 -13.794534 -13.794534 0.00056975124 -0.00035869733 -0.000463476 0.0025314271 -13.794534 0 369000 -13.794534 -13.794534 -0.00043764695 -0.0010482218 0.00015799279 -0.00042271183 -13.794534 0 369100 -13.794534 -13.794534 0.00023232273 0.00025007417 0.0002138342 0.00023305982 -13.794534 0 369132 -13.794534 -13.794534 6.2260147e-06 -1.1613073e-05 2.9105042e-05 1.1860745e-06 -13.794534 0 Loop time of 19.6751 on 1 procs for 710 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7940652973 -13.7945338451 -13.7945338451 Force two-norm initial, final = 0.09408 1.81427e-07 Force max component initial, final = 0.0901477 9.41886e-08 Final line search alpha, max atom move = 0.5 4.70943e-08 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.21 | 19.21 | 19.21 | 0.0 | 97.64 Neigh | 0.10338 | 0.10338 | 0.10338 | 0.0 | 0.53 Comm | 0.12603 | 0.12603 | 0.12603 | 0.0 | 0.64 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.01 Other | | 0.2343 | | | 1.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137130 ave 137130 max 137130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137130 Ave neighs/atom = 1182.16 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 : 369132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369132 -13.800665 -13.800665 -9.4819913 4.5208352 -4.9459892 -28.02082 -13.800665 0 369200 -13.801136 -13.801136 -1.1620247 -0.032168158 -2.2258071 -1.2280987 -13.801136 0 369300 -13.801145 -13.801145 -0.29911251 -0.5743162 -0.36686727 0.043845941 -13.801145 0 369400 -13.801146 -13.801146 -0.1055222 0.17636306 -0.28403342 -0.20889624 -13.801146 0 369500 -13.801148 -13.801148 0.090645485 0.18894973 -0.04705567 0.1300424 -13.801148 0 369600 -13.801149 -13.801149 0.040146456 0.057920004 -0.015812909 0.078332272 -13.801149 0 369700 -13.801149 -13.801149 -0.0011540299 -0.0090302445 -0.0017430478 0.0073112026 -13.801149 0 369800 -13.801149 -13.801149 -0.0074241851 -0.0029344681 -0.0016981209 -0.017639966 -13.801149 0 369900 -13.801149 -13.801149 -0.00019229995 -0.0068306541 0.002608989 0.0036447652 -13.801149 0 370000 -13.801149 -13.801149 0.00019828426 -0.00031028545 0.0019665494 -0.0010614112 -13.801149 0 370100 -13.801149 -13.801149 -2.3822617e-05 -0.00014891398 -1.8731631e-05 9.6177757e-05 -13.801149 0 370189 -13.801149 -13.801149 -6.2591552e-09 -4.0390093e-09 -7.3167439e-09 -7.4217124e-09 -13.801149 0 Loop time of 30.2795 on 1 procs for 1057 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8006651379 -13.8011487541 -13.8011487541 Force two-norm initial, final = 0.0950595 2.59646e-09 Force max component initial, final = 0.090674 5.4369e-10 Final line search alpha, max atom move = 0.5 2.71845e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.642 | 29.642 | 29.642 | 0.0 | 97.90 Neigh | 0.060954 | 0.060954 | 0.060954 | 0.0 | 0.20 Comm | 0.1556 | 0.1556 | 0.1556 | 0.0 | 0.51 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.001616 | 0.001616 | 0.001616 | 0.0 | 0.01 Other | | 0.4185 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137222 ave 137222 max 137222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137222 Ave neighs/atom = 1182.95 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 : 370189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370189 -13.806716 -13.806716 -8.5379017 4.706673 -5.1688844 -25.151494 -13.806716 0 370200 -13.80703 -13.80703 -10.102693 -13.010831 -4.6796693 -12.617579 -13.80703 0 370300 -13.807108 -13.807108 0.074185789 0.020659628 0.076741564 0.12515617 -13.807108 0 370400 -13.807108 -13.807108 -0.050498813 -0.032129504 0.0012808775 -0.12064781 -13.807108 0 370500 -13.807108 -13.807108 0.010238822 -0.0042192467 0.0089947045 0.025941009 -13.807108 0 370600 -13.807108 -13.807108 -0.00043947623 -0.00028665549 -0.00099259672 -3.9176482e-05 -13.807108 0 370700 -13.807108 -13.807108 -3.1037551e-05 -5.091083e-05 -2.9735066e-05 -1.2466758e-05 -13.807108 0 370800 -13.807108 -13.807108 9.9657319e-07 -1.1823568e-06 7.3411572e-07 3.4379606e-06 -13.807108 0 370843 -13.807108 -13.807108 -3.8911704e-09 7.6486581e-09 -4.4487613e-08 2.5165444e-08 -13.807108 0 Loop time of 19.5773 on 1 procs for 654 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8067160537 -13.8071081891 -13.8071081891 Force two-norm initial, final = 0.0860968 1.80125e-10 Force max component initial, final = 0.0813606 1.4388e-10 Final line search alpha, max atom move = 1 1.4388e-10 Iterations, force evaluations = 654 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.167 | 19.167 | 19.167 | 0.0 | 97.90 Neigh | 0.049086 | 0.049086 | 0.049086 | 0.0 | 0.25 Comm | 0.082441 | 0.082441 | 0.082441 | 0.0 | 0.42 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.00 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.01 Other | | 0.2774 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137222 ave 137222 max 137222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137222 Ave neighs/atom = 1182.95 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 : 370843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370843 -13.811101 -13.811101 -6.0625551 4.7146203 -4.9923894 -17.909896 -13.811101 0 370900 -13.811292 -13.811292 0.8662339 0.68730981 1.3566191 0.55477279 -13.811292 0 371000 -13.811299 -13.811299 0.11440422 0.14444153 0.10073522 0.098035916 -13.811299 0 371100 -13.811299 -13.811299 0.02003279 0.034921116 -0.054910161 0.080087415 -13.811299 0 371200 -13.8113 -13.8113 0.0018936909 0.025593243 -0.052156705 0.032244534 -13.8113 0 371300 -13.8113 -13.8113 0.00048601651 0.00089854379 -0.0038138104 0.0043733161 -13.8113 0 371400 -13.8113 -13.8113 0.00046892119 0.00039422441 0.0013370179 -0.00032447875 -13.8113 0 371500 -13.8113 -13.8113 0.00024910187 -0.00012822892 0.0031200088 -0.0022444742 -13.8113 0 371555 -13.8113 -13.8113 3.6427684e-06 -8.8761186e-07 4.7926724e-06 7.0232448e-06 -13.8113 0 Loop time of 20.735 on 1 procs for 712 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8111009621 -13.8112996069 -13.8112996069 Force two-norm initial, final = 0.0631872 4.48013e-07 Force max component initial, final = 0.0579177 1.10283e-07 Final line search alpha, max atom move = 0.5 5.51417e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.274 | 20.274 | 20.274 | 0.0 | 97.77 Neigh | 0.082787 | 0.082787 | 0.082787 | 0.0 | 0.40 Comm | 0.091737 | 0.091737 | 0.091737 | 0.0 | 0.44 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0011718 | 0.0011718 | 0.0011718 | 0.0 | 0.01 Other | | 0.2855 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137302 ave 137302 max 137302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137302 Ave neighs/atom = 1183.64 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 : 371555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371555 -13.81255 -13.81255 -1.8328396 4.4389792 -4.2025556 -5.7349422 -13.81255 0 371600 -13.81257 -13.81257 0.13342418 0.16466236 0.11407385 0.12153633 -13.81257 0 371700 -13.81257 -13.81257 0.081111342 0.054478862 0.1402856 0.048569562 -13.81257 0 371800 -13.81257 -13.81257 0.041792556 0.066262359 0.049097644 0.010017666 -13.81257 0 371900 -13.81257 -13.81257 0.088324689 0.11203619 0.11449334 0.038444536 -13.81257 0 372000 -13.812571 -13.812571 -0.0033747757 -6.24752e-05 0.00049036951 -0.010552222 -13.812571 0 372100 -13.812571 -13.812571 -0.0038292865 -0.018039277 0.0030247029 0.0035267144 -13.812571 0 372200 -13.812571 -13.812571 -0.00060106753 -0.00087746626 -0.0013314898 0.00040575347 -13.812571 0 372273 -13.812571 -13.812571 -1.0663544e-06 -1.1672702e-06 5.8258979e-05 -6.0290773e-05 -13.812571 0 Loop time of 22.6513 on 1 procs for 718 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8125495461 -13.8125708005 -13.8125708005 Force two-norm initial, final = 0.0273759 9.47692e-07 Force max component initial, final = 0.018542 1.94935e-07 Final line search alpha, max atom move = 0.5 9.74675e-08 Iterations, force evaluations = 718 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.204 | 22.204 | 22.204 | 0.0 | 98.02 Neigh | 0.017693 | 0.017693 | 0.017693 | 0.0 | 0.08 Comm | 0.11759 | 0.11759 | 0.11759 | 0.0 | 0.52 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.01 Other | | 0.3109 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137342 ave 137342 max 137342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137342 Ave neighs/atom = 1183.98 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 : 372273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372273 -13.810216 -13.810216 3.6189286 3.7044719 -2.8775154 10.029829 -13.810216 0 372300 -13.81027 -13.81027 0.50344793 -0.105634 0.67651755 0.93946024 -13.81027 0 372400 -13.810273 -13.810273 0.12232959 0.16300202 0.16828902 0.035697737 -13.810273 0 372500 -13.810274 -13.810274 0.05024621 0.021469684 -0.0093713232 0.13864027 -13.810274 0 372600 -13.810274 -13.810274 0.094473056 0.10747624 0.15754932 0.018393606 -13.810274 0 372700 -13.810275 -13.810275 -0.0086799355 -0.0080129881 -0.0079665653 -0.010060253 -13.810275 0 372800 -13.810275 -13.810275 0.00075910947 0.0014914609 0.0016835449 -0.00089767738 -13.810275 0 372898 -13.810275 -13.810275 -0.0008651564 -0.00054022994 -0.00050814125 -0.001547098 -13.810275 0 Loop time of 19.324 on 1 procs for 625 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8102164559 -13.8102745032 -13.8102745032 Force two-norm initial, final = 0.0364461 6.51896e-06 Force max component initial, final = 0.0324261 5.0016e-06 Final line search alpha, max atom move = 1 5.0016e-06 Iterations, force evaluations = 625 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.819 | 18.819 | 18.819 | 0.0 | 97.39 Neigh | 0.034676 | 0.034676 | 0.034676 | 0.0 | 0.18 Comm | 0.12656 | 0.12656 | 0.12656 | 0.0 | 0.65 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.01 Other | | 0.3421 | | | 1.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137406 ave 137406 max 137406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137406 Ave neighs/atom = 1184.53 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 : 372898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372898 -13.80433 -13.80433 9.0616505 2.5052969 -1.2945167 25.974171 -13.80433 0 372900 -13.804349 -13.804349 -0.33798224 0.97771012 1.335897 -3.3275539 -13.804349 0 373000 -13.804692 -13.804692 0.089380066 0.048569756 0.15874715 0.060823298 -13.804692 0 373100 -13.804693 -13.804693 0.015253905 0.024515131 -0.0018748258 0.023121409 -13.804693 0 373200 -13.804693 -13.804693 -0.029408957 -0.012884972 -0.024664654 -0.050677244 -13.804693 0 373300 -13.804693 -13.804693 0.0059301899 0.0069992259 0.00648481 0.0043065336 -13.804693 0 373400 -13.804693 -13.804693 0.006199282 0.012731074 0.012316647 -0.0064498749 -13.804693 0 373500 -13.804693 -13.804693 -9.649348e-06 5.8156491e-05 9.1845957e-05 -0.00017895049 -13.804693 0 373600 -13.804693 -13.804693 -4.0866519e-06 -3.5429626e-06 3.7512731e-07 -9.0921205e-06 -13.804693 0 373700 -13.804693 -13.804693 -3.9270328e-06 -4.3742737e-06 -4.4011788e-06 -3.005646e-06 -13.804693 0 373800 -13.804693 -13.804693 -3.4823513e-06 -4.1715777e-06 -4.3475893e-06 -1.9278867e-06 -13.804693 0 373900 -13.804693 -13.804693 -1.7490139e-07 -3.0555553e-07 -3.0144069e-07 8.2292049e-08 -13.804693 0 373953 -13.804693 -13.804693 -2.2807592e-09 6.4350566e-10 8.1450764e-10 -8.3002909e-09 -13.804693 0 Loop time of 30.8048 on 1 procs for 1055 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8043296872 -13.8046933495 -13.8046933495 Force two-norm initial, final = 0.0862965 6.68768e-11 Force max component initial, final = 0.0839833 2.68359e-11 Final line search alpha, max atom move = 0.5 1.34179e-11 Iterations, force evaluations = 1055 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.2 | 30.2 | 30.2 | 0.0 | 98.04 Neigh | 0.072805 | 0.072805 | 0.072805 | 0.0 | 0.24 Comm | 0.12566 | 0.12566 | 0.12566 | 0.0 | 0.41 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.00 Modify | 0.0016873 | 0.0016873 | 0.0016873 | 0.0 | 0.01 Other | | 0.4042 | | | 1.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137342 ave 137342 max 137342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137342 Ave neighs/atom = 1183.98 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 : 373953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373953 -13.79612 -13.79612 13.10567 1.0280016 0.08610574 38.202904 -13.79612 0 374000 -13.796832 -13.796832 0.21069978 -0.15983312 0.71733701 0.074595449 -13.796832 0 374100 -13.796866 -13.796866 0.025050085 0.059611316 0.037671353 -0.022132414 -13.796866 0 374200 -13.796866 -13.796866 -0.0024929792 -0.011361262 -0.026849481 0.030731805 -13.796866 0 374300 -13.796866 -13.796866 -0.0056141619 0.00027497293 0.012568287 -0.029685746 -13.796866 0 374400 -13.796866 -13.796866 3.1793488e-05 3.0329013e-05 -0.00011288933 0.00017794078 -13.796866 0 374500 -13.796866 -13.796866 4.3468583e-05 4.3477976e-05 6.8792145e-05 1.8135629e-05 -13.796866 0 374600 -13.796866 -13.796866 -4.0561507e-08 -2.6014466e-08 -2.6467678e-08 -6.9202376e-08 -13.796866 0 374659 -13.796866 -13.796866 4.5890966e-11 -5.9452498e-10 6.1009583e-10 1.2210205e-10 -13.796866 0 Loop time of 21.3794 on 1 procs for 706 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7961200303 -13.7968663569 -13.7968663569 Force two-norm initial, final = 0.126246 2.44925e-11 Force max component initial, final = 0.123558 4.83608e-12 Final line search alpha, max atom move = 0.5 2.41804e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.757 | 20.757 | 20.757 | 0.0 | 97.09 Neigh | 0.10734 | 0.10734 | 0.10734 | 0.0 | 0.50 Comm | 0.14816 | 0.14816 | 0.14816 | 0.0 | 0.69 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0011957 | 0.0011957 | 0.0011957 | 0.0 | 0.01 Other | | 0.3657 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137254 ave 137254 max 137254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137254 Ave neighs/atom = 1183.22 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 : 374659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374659 -13.787024 -13.787024 15.175533 -0.39936454 1.0112752 44.914688 -13.787024 0 374700 -13.787963 -13.787963 -0.12519628 -0.47446899 0.031849555 0.067030585 -13.787963 0 374800 -13.788013 -13.788013 0.5681037 0.62892293 0.49694259 0.57844559 -13.788013 0 374900 -13.788013 -13.788013 0.0015950573 -0.11837819 -0.051825986 0.17498935 -13.788013 0 375000 -13.788013 -13.788013 -0.10464996 -0.10996973 -0.082431986 -0.12154818 -13.788013 0 375100 -13.788013 -13.788013 -0.012050213 -0.016611544 -0.006561791 -0.012977306 -13.788013 0 375200 -13.788013 -13.788013 -6.9967685e-06 2.3098761e-05 -1.9204203e-05 -2.4884863e-05 -13.788013 0 375300 -13.788013 -13.788013 1.0128021e-05 7.8119484e-06 1.5558016e-05 7.0140998e-06 -13.788013 0 375369 -13.788013 -13.788013 -1.0224351e-09 -6.9334071e-09 7.573692e-09 -3.7075901e-09 -13.788013 0 Loop time of 21.9188 on 1 procs for 710 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7870237226 -13.7880134666 -13.7880134666 Force two-norm initial, final = 0.148396 5.516e-10 Force max component initial, final = 0.145324 1.00577e-10 Final line search alpha, max atom move = 0.5 5.02883e-11 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.268 | 21.268 | 21.268 | 0.0 | 97.03 Neigh | 0.22206 | 0.22206 | 0.22206 | 0.0 | 1.01 Comm | 0.11097 | 0.11097 | 0.11097 | 0.0 | 0.51 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.0015976 | 0.0015976 | 0.0015976 | 0.0 | 0.01 Other | | 0.3155 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137174 ave 137174 max 137174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137174 Ave neighs/atom = 1182.53 Neighbor list builds = 49 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 : 375369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375369 -13.778076 -13.778076 15.448325 -1.6451082 1.476589 46.513494 -13.778076 0 375400 -13.779054 -13.779054 -1.6114862 -1.8086341 -1.0350485 -1.9907759 -13.779054 0 375500 -13.779109 -13.779109 0.0068552665 -0.00042384694 0.029902789 -0.0089131423 -13.779109 0 375600 -13.779109 -13.779109 -0.020156091 -0.0013379018 -0.086097341 0.026966969 -13.779109 0 375700 -13.779109 -13.779109 -0.015918133 -0.011262032 -0.015267576 -0.021224792 -13.779109 0 375800 -13.779109 -13.779109 -0.0030642799 -0.0072673029 -0.0073597467 0.0054342099 -13.779109 0 375900 -13.779109 -13.779109 0.00038499404 0.00074259768 0.00064832241 -0.00023593796 -13.779109 0 376000 -13.779109 -13.779109 -3.0755256e-05 -9.4952358e-05 -4.9977418e-05 5.2664008e-05 -13.779109 0 376075 -13.779109 -13.779109 9.7038354e-09 1.9096155e-07 -2.1706173e-07 5.5211688e-08 -13.779109 0 Loop time of 19.1538 on 1 procs for 706 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.778075503 -13.7791092934 -13.7791092934 Force two-norm initial, final = 0.153788 2.93092e-08 Force max component initial, final = 0.15057 6.93282e-09 Final line search alpha, max atom move = 0.5 3.46641e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.664 | 18.664 | 18.664 | 0.0 | 97.44 Neigh | 0.113 | 0.113 | 0.113 | 0.0 | 0.59 Comm | 0.10376 | 0.10376 | 0.10376 | 0.0 | 0.54 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.01751 | 0.01751 | 0.01751 | 0.0 | 0.09 Other | | 0.2551 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137032 ave 137032 max 137032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137032 Ave neighs/atom = 1181.31 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 : 376075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376075 -13.769842 -13.769842 14.5622 -2.348849 1.6107533 44.424696 -13.769842 0 376100 -13.770691 -13.770691 -3.9047633 2.1386901 -8.3183751 -5.5346048 -13.770691 0 376200 -13.770774 -13.770774 0.049603951 -0.19166623 0.18957381 0.15090427 -13.770774 0 376300 -13.770775 -13.770775 0.029899452 0.22857542 -0.17782619 0.038949123 -13.770775 0 376400 -13.770775 -13.770775 0.0095418074 0.064690881 -0.030814953 -0.0052505066 -13.770775 0 376500 -13.770775 -13.770775 0.036953193 0.051582619 0.024726697 0.034550264 -13.770775 0 376600 -13.770775 -13.770775 -0.0015779262 -0.0022785614 -0.00082680795 -0.0016284092 -13.770775 0 376700 -13.770775 -13.770775 0.00010950681 0.00020202207 0.00016454363 -3.8045275e-05 -13.770775 0 376792 -13.770775 -13.770775 4.0162982e-08 -4.5628877e-08 1.5465552e-07 1.1462302e-08 -13.770775 0 Loop time of 20.5874 on 1 procs for 717 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7698417765 -13.7707751363 -13.7707751363 Force two-norm initial, final = 0.147015 1.30808e-08 Force max component initial, final = 0.143881 2.60171e-09 Final line search alpha, max atom move = 0.5 1.30085e-09 Iterations, force evaluations = 717 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.833 | 19.833 | 19.833 | 0.0 | 96.34 Neigh | 0.11474 | 0.11474 | 0.11474 | 0.0 | 0.56 Comm | 0.20339 | 0.20339 | 0.20339 | 0.0 | 0.99 Output | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.00 Modify | 0.0022826 | 0.0022826 | 0.0022826 | 0.0 | 0.01 Other | | 0.4335 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137053 ave 137053 max 137053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137053 Ave neighs/atom = 1181.49 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 : 376792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376792 -13.762584 -13.762584 13.042388 -2.6832961 1.577293 40.233167 -13.762584 0 376800 -13.763102 -13.763102 -1.5730308 -0.65494801 -0.73689316 -3.3272511 -13.763102 0 376900 -13.763338 -13.763338 0.37483197 -0.39494369 -1.0312004 2.55064 -13.763338 0 377000 -13.763346 -13.763346 0.011128778 -0.0013841263 0.0050952283 0.029675231 -13.763346 0 377100 -13.763346 -13.763346 -0.016127119 -0.0064789799 0.003403538 -0.045305916 -13.763346 0 377200 -13.763346 -13.763346 0.017946768 0.031917073 -0.073260548 0.09518378 -13.763346 0 377300 -13.763346 -13.763346 0.0084903925 0.0072664315 0.006726814 0.011477932 -13.763346 0 377400 -13.763346 -13.763346 -0.014198719 -0.0067131526 -0.0087936729 -0.027089333 -13.763346 0 377500 -13.763346 -13.763346 -0.00031786347 -0.0023585591 0.0014490663 -4.409761e-05 -13.763346 0 377521 -13.763346 -13.763346 -0.00043133678 -0.0008562935 -0.0012893405 0.00085162365 -13.763346 0 Loop time of 21.3126 on 1 procs for 729 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 = -13.7625837282 -13.7633462973 -13.7633462973 Force two-norm initial, final = 0.133262 7.14708e-06 Force max component initial, final = 0.13037 4.17963e-06 Final line search alpha, max atom move = 1 4.17963e-06 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.319 | 20.319 | 20.319 | 0.0 | 95.34 Neigh | 0.18879 | 0.18879 | 0.18879 | 0.0 | 0.89 Comm | 0.28094 | 0.28094 | 0.28094 | 0.0 | 1.32 Output | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.00 Modify | 0.0027387 | 0.0027387 | 0.0027387 | 0.0 | 0.01 Other | | 0.5201 | | | 2.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136967 ave 136967 max 136967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136967 Ave neighs/atom = 1180.75 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 : 377521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377521 -13.756398 -13.756398 11.221266 -2.689063 1.4065177 34.946342 -13.756398 0 377600 -13.756968 -13.756968 0.25491096 0.31271555 0.29377175 0.15824557 -13.756968 0 377700 -13.756973 -13.756973 -0.0075603468 0.005354917 -0.008942972 -0.019092985 -13.756973 0 377800 -13.756973 -13.756973 -0.013882737 0.03047368 -0.039525619 -0.032596273 -13.756973 0 377900 -13.756973 -13.756973 -0.0055581197 -0.004156986 -0.0072150238 -0.0053023495 -13.756973 0 378000 -13.756973 -13.756973 0.0014903879 0.0019787916 0.00037284997 0.0021195221 -13.756973 0 378100 -13.756973 -13.756973 -0.00094926405 0.00045717902 -0.0017553791 -0.0015495921 -13.756973 0 378200 -13.756973 -13.756973 0.00023844813 0.00024971587 -0.00029615072 0.00076177924 -13.756973 0 378243 -13.756973 -13.756973 -1.5734447e-05 -4.9369604e-05 -4.7593506e-05 4.9759767e-05 -13.756973 0 Loop time of 24.1923 on 1 procs for 722 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7563976398 -13.7569734454 -13.7569734454 Force two-norm initial, final = 0.115834 3.26347e-07 Force max component initial, final = 0.113291 1.61312e-07 Final line search alpha, max atom move = 0.5 8.06559e-08 Iterations, force evaluations = 722 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.226 | 23.226 | 23.226 | 0.0 | 96.00 Neigh | 0.15373 | 0.15373 | 0.15373 | 0.0 | 0.64 Comm | 0.25685 | 0.25685 | 0.25685 | 0.0 | 1.06 Output | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.00 Modify | 0.012205 | 0.012205 | 0.012205 | 0.0 | 0.05 Other | | 0.5433 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136919 ave 136919 max 136919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136919 Ave neighs/atom = 1180.34 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 : 378243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378243 -13.751299 -13.751299 9.2918483 -2.4806255 1.1895034 29.166667 -13.751299 0 378300 -13.751691 -13.751691 -0.28036702 -0.29314196 -0.31681835 -0.23114076 -13.751691 0 378400 -13.751699 -13.751699 0.067477196 0.063567789 0.18305468 -0.044190885 -13.751699 0 378500 -13.751701 -13.751701 -0.056563338 -0.34357175 0.10154236 0.07233938 -13.751701 0 378600 -13.751702 -13.751702 4.8152029e-05 0.00027684435 0.00065469834 -0.0007870866 -13.751702 0 378700 -13.751702 -13.751702 0.0018067602 0.0033758276 0.0014055764 0.00063887649 -13.751702 0 378800 -13.751702 -13.751702 3.8009371e-05 -1.5308544e-05 0.00010345467 2.5881985e-05 -13.751702 0 378900 -13.751702 -13.751702 1.068185e-05 -3.0847415e-05 4.5585024e-05 1.7307943e-05 -13.751702 0 378964 -13.751702 -13.751702 -1.8737761e-08 2.6434863e-07 1.455519e-07 -4.6611381e-07 -13.751702 0 Loop time of 21.7783 on 1 procs for 721 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7512986523 -13.7517017114 -13.7517017114 Force two-norm initial, final = 0.0967364 5.8203e-09 Force max component initial, final = 0.0945928 1.51168e-09 Final line search alpha, max atom move = 0.5 7.55842e-10 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.006 | 21.006 | 21.006 | 0.0 | 96.45 Neigh | 0.067119 | 0.067119 | 0.067119 | 0.0 | 0.31 Comm | 0.25844 | 0.25844 | 0.25844 | 0.0 | 1.19 Output | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.00 Modify | 0.0025377 | 0.0025377 | 0.0025377 | 0.0 | 0.01 Other | | 0.4438 | | | 2.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136911 ave 136911 max 136911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136911 Ave neighs/atom = 1180.27 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 : 378964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378964 -13.747268 -13.747268 7.3301781 -2.1168244 0.95516383 23.152195 -13.747268 0 379000 -13.747509 -13.747509 -1.9148911 -2.1767465 -0.94360918 -2.6243176 -13.747509 0 379100 -13.747525 -13.747525 -0.29611088 -0.2323306 -0.41898338 -0.23701867 -13.747525 0 379200 -13.747526 -13.747526 -0.030436551 0.021220848 -0.05502042 -0.05751008 -13.747526 0 379300 -13.747526 -13.747526 0.050914422 0.10321395 0.033770949 0.015758367 -13.747526 0 379400 -13.747526 -13.747526 -0.022602709 -0.025866868 -0.019437132 -0.022504127 -13.747526 0 379500 -13.747526 -13.747526 -0.00021899411 0.00064066053 0.0033413678 -0.0046390107 -13.747526 0 379600 -13.747526 -13.747526 2.5943782e-05 2.3070416e-05 3.5351356e-05 1.9409572e-05 -13.747526 0 379700 -13.747526 -13.747526 -7.2620269e-07 5.8371927e-06 3.953097e-06 -1.1968898e-05 -13.747526 0 379800 -13.747526 -13.747526 7.9278842e-06 6.638041e-06 8.3436588e-06 8.8019527e-06 -13.747526 0 379900 -13.747526 -13.747526 -3.9572806e-06 -1.0528923e-05 -1.5337296e-05 1.3994377e-05 -13.747526 0 380000 -13.747526 -13.747526 -4.0720143e-06 -2.7864928e-06 -1.8209961e-06 -7.6085541e-06 -13.747526 0 380100 -13.747526 -13.747526 -4.9539289e-08 -2.3643371e-07 4.2461548e-07 -3.3679964e-07 -13.747526 0 380200 -13.747526 -13.747526 -1.0597502e-09 -4.8374959e-09 -6.2304488e-11 1.7205499e-09 -13.747526 0 380222 -13.747526 -13.747526 -1.9212206e-10 -4.8330372e-10 -1.1595061e-10 2.2888153e-11 -13.747526 0 Loop time of 41.2118 on 1 procs for 1258 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 = -13.7472684822 -13.7475256676 -13.7475256676 Force two-norm initial, final = 0.0768373 1.63531e-12 Force max component initial, final = 0.075113 1.56848e-12 Final line search alpha, max atom move = 1 1.56848e-12 Iterations, force evaluations = 1258 2511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.843 | 39.843 | 39.843 | 0.0 | 96.68 Neigh | 0.088528 | 0.088528 | 0.088528 | 0.0 | 0.21 Comm | 0.39207 | 0.39207 | 0.39207 | 0.0 | 0.95 Output | 0.0011928 | 0.0011928 | 0.0011928 | 0.0 | 0.00 Modify | 0.0047624 | 0.0047624 | 0.0047624 | 0.0 | 0.01 Other | | 0.8827 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136879 ave 136879 max 136879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136879 Ave neighs/atom = 1179.99 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 : 380222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380222 -13.744275 -13.744275 5.4148476 -1.6908617 0.72875224 17.206652 -13.744275 0 380300 -13.744418 -13.744418 -0.076402588 -0.079240277 -0.072589383 -0.077378103 -13.744418 0 380400 -13.744419 -13.744419 0.031165552 0.0084562267 0.0099267561 0.075113674 -13.744419 0 380500 -13.744419 -13.744419 0.026064162 0.050414625 0.024593938 0.0031839224 -13.744419 0 380600 -13.744419 -13.744419 0.0033791516 -0.002089111 0.076505717 -0.064279152 -13.744419 0 380700 -13.744419 -13.744419 0.0036045919 0.0061749674 0.0043505745 0.00028823397 -13.744419 0 380800 -13.744419 -13.744419 -0.00014470651 -0.00022623657 0.00025148725 -0.0004593702 -13.744419 0 380900 -13.744419 -13.744419 -2.8344704e-05 -3.8050051e-05 -4.6060107e-05 -9.2395391e-07 -13.744419 0 380931 -13.744419 -13.744419 2.1829457e-08 3.4987803e-07 3.9808792e-07 -6.8247757e-07 -13.744419 0 Loop time of 19.7991 on 1 procs for 709 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7442750615 -13.7444191255 -13.7444191255 Force two-norm initial, final = 0.0571468 1.1071e-08 Force max component initial, final = 0.0558397 2.2148e-09 Final line search alpha, max atom move = 0.5 1.1074e-09 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.024 | 19.024 | 19.024 | 0.0 | 96.08 Neigh | 0.069137 | 0.069137 | 0.069137 | 0.0 | 0.35 Comm | 0.23924 | 0.23924 | 0.23924 | 0.0 | 1.21 Output | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.00 Modify | 0.0026286 | 0.0026286 | 0.0026286 | 0.0 | 0.01 Other | | 0.4637 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136759 ave 136759 max 136759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136759 Ave neighs/atom = 1178.96 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 : 380931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380931 -13.742287 -13.742287 3.577138 -1.1360128 0.46603149 11.401395 -13.742287 0 381000 -13.742349 -13.742349 0.21977588 0.81748901 -0.50055073 0.34238935 -13.742349 0 381100 -13.74235 -13.74235 0.061117311 0.12533998 0.12494089 -0.066928932 -13.74235 0 381200 -13.742351 -13.742351 0.0049978434 0.1829105 -0.074314432 -0.093602537 -13.742351 0 381300 -13.742351 -13.742351 0.019357055 0.020099878 -0.00015518435 0.03812647 -13.742351 0 381400 -13.742351 -13.742351 0.0013593029 -0.0092710696 0.0013515591 0.011997419 -13.742351 0 381500 -13.742351 -13.742351 0.00013551525 0.00090945203 -0.00034792339 -0.00015498289 -13.742351 0 381600 -13.742351 -13.742351 2.1526795e-06 -9.9763345e-06 1.5924822e-05 5.0955114e-07 -13.742351 0 381637 -13.742351 -13.742351 -4.6220546e-09 -1.1027096e-06 1.0449748e-06 4.3868555e-08 -13.742351 0 Loop time of 18.8365 on 1 procs for 706 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7422867667 -13.7423510342 -13.7423510342 Force two-norm initial, final = 0.0378709 2.00508e-08 Force max component initial, final = 0.0370082 4.99179e-09 Final line search alpha, max atom move = 0.5 2.4959e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.183 | 18.183 | 18.183 | 0.0 | 96.53 Neigh | 0.060216 | 0.060216 | 0.060216 | 0.0 | 0.32 Comm | 0.20607 | 0.20607 | 0.20607 | 0.0 | 1.09 Output | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.00 Modify | 0.0024607 | 0.0024607 | 0.0024607 | 0.0 | 0.01 Other | | 0.3838 | | | 2.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136839 ave 136839 max 136839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136839 Ave neighs/atom = 1179.65 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 : 381637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381637 -13.741281 -13.741281 1.7947161 -0.58853965 0.22734939 5.7453385 -13.741281 0 381700 -13.741297 -13.741297 -0.032210086 -0.060150204 0.013535198 -0.050015251 -13.741297 0 381800 -13.741297 -13.741297 0.010258663 -0.0087833418 0.014904618 0.024654713 -13.741297 0 381900 -13.741297 -13.741297 -0.0019913475 0.010605771 0.0019191316 -0.018498945 -13.741297 0 382000 -13.741297 -13.741297 -7.917223e-05 -0.00017395567 0.00080035206 -0.00086391308 -13.741297 0 382100 -13.741297 -13.741297 -0.00013938555 -0.00027607577 -0.00025284976 0.00011076886 -13.741297 0 382200 -13.741297 -13.741297 7.7524164e-06 1.6911974e-05 3.4141117e-05 -2.7795842e-05 -13.741297 0 382300 -13.741297 -13.741297 8.8527058e-06 -2.2400721e-06 1.4984166e-05 1.3814023e-05 -13.741297 0 382400 -13.741297 -13.741297 8.1094895e-08 1.3119199e-07 1.2252966e-07 -1.043696e-08 -13.741297 0 382500 -13.741297 -13.741297 3.410163e-08 3.4459115e-08 -1.1323955e-08 7.9169729e-08 -13.741297 0 382535 -13.741297 -13.741297 -2.0389834e-10 -3.9738096e-10 2.9029367e-10 -5.0460772e-10 -13.741297 0 Loop time of 26.6868 on 1 procs for 898 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7412806097 -13.7412972757 -13.7412972757 Force two-norm initial, final = 0.0190906 2.4392e-12 Force max component initial, final = 0.0186517 1.63816e-12 Final line search alpha, max atom move = 1 1.63816e-12 Iterations, force evaluations = 898 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.773 | 25.773 | 25.773 | 0.0 | 96.58 Neigh | 0.052038 | 0.052038 | 0.052038 | 0.0 | 0.19 Comm | 0.30646 | 0.30646 | 0.30646 | 0.0 | 1.15 Output | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.00 Modify | 0.0035934 | 0.0035934 | 0.0035934 | 0.0 | 0.01 Other | | 0.5511 | | | 2.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136849 ave 136849 max 136849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136849 Ave neighs/atom = 1179.73 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382535 -13.741244 -13.741244 0.10092121 -0.0018131669 0.01068114 0.29389566 -13.741244 0 382600 -13.741244 -13.741244 -0.0017989865 0.0048942268 0.0038931406 -0.014184327 -13.741244 0 382700 -13.741244 -13.741244 -0.0045935217 -0.0026185147 -0.0025664219 -0.0085956284 -13.741244 0 382800 -13.741244 -13.741244 -0.0018575055 -0.0020738893 -0.0022648295 -0.0012337975 -13.741244 0 382900 -13.741244 -13.741244 8.0050889e-05 8.8365465e-06 1.1350424e-05 0.0002199657 -13.741244 0 Loop time of 11.1492 on 1 procs for 365 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7412441164 -13.7412441596 -13.7412441596 Force two-norm initial, final = 0.000971022 9.91753e-07 Force max component initial, final = 0.000954176 7.14152e-07 Final line search alpha, max atom move = 0.5 3.57076e-07 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.722 | 10.722 | 10.722 | 0.0 | 96.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11667 | 0.11667 | 0.11667 | 0.0 | 1.05 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.0013819 | 0.0013819 | 0.0013819 | 0.0 | 0.01 Other | | 0.3092 | | | 2.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136731 ave 136731 max 136731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136731 Ave neighs/atom = 1178.72 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382900 -13.742177 -13.742177 -1.544164 0.5565611 -0.19877608 -4.990277 -13.742177 0 383000 -13.74219 -13.74219 -0.0050966506 -0.23366997 0.018602712 0.19977731 -13.74219 0 383100 -13.742191 -13.742191 -0.0026816018 -0.0048559509 0.03830238 -0.041491234 -13.742191 0 383200 -13.742191 -13.742191 0.040896937 0.057783106 0.020191672 0.044716034 -13.742191 0 383300 -13.742191 -13.742191 -0.00019860368 0.0023022964 0.0017225168 -0.0046206242 -13.742191 0 383400 -13.742191 -13.742191 3.3948922e-05 5.4204509e-05 9.7136233e-05 -4.9493975e-05 -13.742191 0 383500 -13.742191 -13.742191 1.7859704e-05 2.2353222e-05 2.9225009e-05 2.0008799e-06 -13.742191 0 383600 -13.742191 -13.742191 2.3845553e-06 3.5750431e-06 3.200521e-06 3.7810189e-07 -13.742191 0 383606 -13.742191 -13.742191 3.3236712e-09 3.7265625e-09 1.9543802e-09 4.290071e-09 -13.742191 0 Loop time of 22.2807 on 1 procs for 706 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7421774316 -13.7421905953 -13.7421905953 Force two-norm initial, final = 0.016601 5.64947e-10 Force max component initial, final = 0.0162017 1.14102e-10 Final line search alpha, max atom move = 0.5 5.70511e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.47 | 21.47 | 21.47 | 0.0 | 96.36 Neigh | 0.0055573 | 0.0055573 | 0.0055573 | 0.0 | 0.02 Comm | 0.25719 | 0.25719 | 0.25719 | 0.0 | 1.15 Output | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.00 Modify | 0.0027375 | 0.0027375 | 0.0027375 | 0.0 | 0.01 Other | | 0.544 | | | 2.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136715 ave 136715 max 136715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136715 Ave neighs/atom = 1178.58 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383606 -13.744094 -13.744094 -3.2126957 1.0289749 -0.43506584 -10.231996 -13.744094 0 383700 -13.744148 -13.744148 0.049438396 0.12790852 0.11722279 -0.096816126 -13.744148 0 383800 -13.744149 -13.744149 0.021084398 0.068812818 -0.041688974 0.03612935 -13.744149 0 383900 -13.74415 -13.74415 0.062915732 0.034969588 -0.0067477079 0.16052532 -13.74415 0 384000 -13.74415 -13.74415 0.0017410641 -0.010644919 0.015400241 0.00046787118 -13.74415 0 384100 -13.74415 -13.74415 2.3085252e-05 -8.4926377e-05 7.5061379e-05 7.9120755e-05 -13.74415 0 384200 -13.74415 -13.74415 1.848431e-05 -3.3119968e-05 7.7808771e-06 8.0792022e-05 -13.74415 0 384300 -13.74415 -13.74415 2.464349e-07 2.702477e-08 5.1280366e-07 1.9947628e-07 -13.74415 0 384322 -13.74415 -13.74415 1.9650758e-08 2.6926816e-08 5.8411953e-08 -2.6386495e-08 -13.74415 0 Loop time of 22.7071 on 1 procs for 716 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7440943773 -13.7441499858 -13.7441499858 Force two-norm initial, final = 0.0339935 4.32918e-10 Force max component initial, final = 0.0332176 1.89608e-10 Final line search alpha, max atom move = 0.5 9.48039e-11 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.864 | 21.864 | 21.864 | 0.0 | 96.29 Neigh | 0.025718 | 0.025718 | 0.025718 | 0.0 | 0.11 Comm | 0.27406 | 0.27406 | 0.27406 | 0.0 | 1.21 Output | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.00 Modify | 0.002913 | 0.002913 | 0.002913 | 0.0 | 0.01 Other | | 0.54 | | | 2.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136785 ave 136785 max 136785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136785 Ave neighs/atom = 1179.18 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 : 384322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384322 -13.747018 -13.747018 -4.8003731 1.5214402 -0.6292225 -15.293337 -13.747018 0 384400 -13.747144 -13.747144 0.18219684 0.088503554 0.22624904 0.23183792 -13.747144 0 384500 -13.747145 -13.747145 -0.07154184 -0.067112371 -0.11218271 -0.035330439 -13.747145 0 384600 -13.747145 -13.747145 -0.0012425476 0.0097117608 -0.0099907406 -0.0034486631 -13.747145 0 384700 -13.747145 -13.747145 0.0010335912 -0.0022024181 0.0033354887 0.0019677029 -13.747145 0 384800 -13.747145 -13.747145 0.00055612006 -0.0021726551 0.0026325109 0.0012085044 -13.747145 0 384900 -13.747145 -13.747145 6.9482318e-05 -0.00031556879 0.00075705639 -0.00023304065 -13.747145 0 385000 -13.747145 -13.747145 0.00040247202 -0.00032841694 0.0010816817 0.00045415132 -13.747145 0 385069 -13.747145 -13.747145 -1.6102233e-07 -4.0989286e-07 -2.1304808e-06 2.0573066e-06 -13.747145 0 Loop time of 21.6544 on 1 procs for 747 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.747017942 -13.7471447814 -13.7471447814 Force two-norm initial, final = 0.0507999 1.84686e-07 Force max component initial, final = 0.0496422 4.51192e-08 Final line search alpha, max atom move = 0.5 2.25596e-08 Iterations, force evaluations = 747 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.955 | 20.955 | 20.955 | 0.0 | 96.77 Neigh | 0.05876 | 0.05876 | 0.05876 | 0.0 | 0.27 Comm | 0.26247 | 0.26247 | 0.26247 | 0.0 | 1.21 Output | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.00 Modify | 0.0028412 | 0.0028412 | 0.0028412 | 0.0 | 0.01 Other | | 0.3746 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136785 ave 136785 max 136785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136785 Ave neighs/atom = 1179.18 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 : 385069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385069 -13.750979 -13.750979 -6.4360193 1.8432253 -0.85293098 -20.298352 -13.750979 0 385100 -13.75119 -13.75119 4.851736 6.8803132 1.4274941 6.2474006 -13.75119 0 385200 -13.751205 -13.751205 -0.016754946 -0.011994006 0.001758265 -0.040029096 -13.751205 0 385300 -13.751205 -13.751205 -0.043725869 -0.18543561 -0.056154713 0.11041271 -13.751205 0 385400 -13.751205 -13.751205 -0.055693956 -0.067537025 0.034608427 -0.13415327 -13.751205 0 385500 -13.751206 -13.751206 -0.017541053 -0.04974811 -0.0084051233 0.0055300727 -13.751206 0 385600 -13.751206 -13.751206 -0.00036497188 -0.00022009443 0.0025963579 -0.0034711791 -13.751206 0 385700 -13.751206 -13.751206 0.0076654949 0.0096508562 0.005210709 0.0081349197 -13.751206 0 385775 -13.751206 -13.751206 -3.8203843e-08 -1.5291803e-07 3.5670206e-07 -3.1839556e-07 -13.751206 0 Loop time of 25.666 on 1 procs for 706 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7509789395 -13.7512058256 -13.7512058256 Force two-norm initial, final = 0.0673636 1.05604e-07 Force max component initial, final = 0.0658748 2.8439e-08 Final line search alpha, max atom move = 0.5 1.42195e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.789 | 24.789 | 24.789 | 0.0 | 96.58 Neigh | 0.03599 | 0.03599 | 0.03599 | 0.0 | 0.14 Comm | 0.34948 | 0.34948 | 0.34948 | 0.0 | 1.36 Output | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.00 Modify | 0.0029528 | 0.0029528 | 0.0029528 | 0.0 | 0.01 Other | | 0.4879 | | | 1.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136777 ave 136777 max 136777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136777 Ave neighs/atom = 1179.11 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 : 385775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385775 -13.756006 -13.756006 -7.9526494 2.1299945 -1.0211529 -24.96679 -13.756006 0 385800 -13.756325 -13.756325 -0.17350407 -0.58708699 0.10164718 -0.035072395 -13.756325 0 385900 -13.756359 -13.756359 0.38871609 0.10818934 0.63390138 0.42405756 -13.756359 0 386000 -13.756359 -13.756359 0.0010356716 8.0038094e-05 -0.0010361073 0.004063084 -13.756359 0 386100 -13.756359 -13.756359 -0.0095143827 -0.0093244863 -0.013055673 -0.0061629885 -13.756359 0 386160 -13.756359 -13.756359 1.3615623e-06 4.4901043e-06 -6.5546021e-06 6.1491847e-06 -13.756359 0 Loop time of 10.4431 on 1 procs for 385 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7560064787 -13.7563594593 -13.7563594593 Force two-norm initial, final = 0.082821 6.00885e-07 Force max component initial, final = 0.0810029 1.07169e-07 Final line search alpha, max atom move = 0.5 5.35845e-08 Iterations, force evaluations = 385 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8673 | 9.8673 | 9.8673 | 0.0 | 94.49 Neigh | 0.065063 | 0.065063 | 0.065063 | 0.0 | 0.62 Comm | 0.1041 | 0.1041 | 0.1041 | 0.0 | 1.00 Output | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.00 Modify | 0.0024633 | 0.0024633 | 0.0024633 | 0.0 | 0.02 Other | | 0.4037 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136833 ave 136833 max 136833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136833 Ave neighs/atom = 1179.59 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386160 -13.762115 -13.762115 -9.454725 2.2284667 -1.1744469 -29.418195 -13.762115 0 386200 -13.762591 -13.762591 1.126539 0.8643174 -2.243503 4.7588026 -13.762591 0 386300 -13.762614 -13.762614 0.019291957 -0.059763978 0.056411476 0.061228374 -13.762614 0 386400 -13.762615 -13.762615 0.023630346 -0.11531915 -0.0027584449 0.18896864 -13.762615 0 386500 -13.762615 -13.762615 0.0073426647 0.011410249 0.0026926208 0.0079251238 -13.762615 0 386600 -13.762615 -13.762615 0.0010966411 -0.00014456706 0.0015694128 0.0018650776 -13.762615 0 386700 -13.762615 -13.762615 -0.00046435991 -0.0012130305 -0.00037838061 0.00019833135 -13.762615 0 386800 -13.762615 -13.762615 3.5168094e-06 -3.1832012e-06 2.324823e-06 1.1408806e-05 -13.762615 0 386900 -13.762615 -13.762615 1.1625613e-05 5.7186132e-06 1.1884291e-05 1.7273935e-05 -13.762615 0 387000 -13.762615 -13.762615 -5.708589e-06 -1.0200296e-05 -5.2320153e-06 -1.693456e-06 -13.762615 0 387100 -13.762615 -13.762615 7.1534797e-07 1.9315977e-06 1.4629839e-06 -1.2485377e-06 -13.762615 0 387200 -13.762615 -13.762615 -8.6677939e-09 -1.4771584e-08 -1.0337861e-07 9.2146817e-08 -13.762615 0 387223 -13.762615 -13.762615 2.3790705e-09 -1.5846439e-08 1.8686485e-08 4.2971655e-09 -13.762615 0 Loop time of 29.2463 on 1 procs for 1063 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7621149079 -13.7626154114 -13.7626154114 Force two-norm initial, final = 0.0975071 1.36157e-10 Force max component initial, final = 0.0954124 6.05844e-11 Final line search alpha, max atom move = 0.5 3.02922e-11 Iterations, force evaluations = 1063 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.281 | 28.281 | 28.281 | 0.0 | 96.70 Neigh | 0.097978 | 0.097978 | 0.097978 | 0.0 | 0.34 Comm | 0.24932 | 0.24932 | 0.24932 | 0.0 | 0.85 Output | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.00 Modify | 0.0036654 | 0.0036654 | 0.0036654 | 0.0 | 0.01 Other | | 0.6129 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136937 ave 136937 max 136937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136937 Ave neighs/atom = 1180.49 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387223 -13.769276 -13.769276 -10.857243 2.1296498 -1.3189607 -33.382417 -13.769276 0 387300 -13.769915 -13.769915 -0.71743147 0.46158264 -1.0717351 -1.5421419 -13.769915 0 387400 -13.769933 -13.769933 -0.028123184 0.041211431 -0.11551965 -0.010061331 -13.769933 0 387500 -13.769934 -13.769934 0.19418324 0.32997064 0.16077551 0.091803556 -13.769934 0 387600 -13.769935 -13.769935 0.034415258 0.021674068 0.026427874 0.055143833 -13.769935 0 387700 -13.769935 -13.769935 -0.0016922875 -0.0027749442 -0.0099769892 0.0076750709 -13.769935 0 387800 -13.769935 -13.769935 0.002409847 0.0043125902 0.0014953619 0.0014215891 -13.769935 0 387896 -13.769935 -13.769935 -0.0017091726 0.0010645808 -0.00025715004 -0.0059349486 -13.769935 0 Loop time of 19.4698 on 1 procs for 673 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 = -13.7692764905 -13.7699352901 -13.7699352901 Force two-norm initial, final = 0.11055 2.0545e-05 Force max component initial, final = 0.108226 1.92415e-05 Final line search alpha, max atom move = 1 1.92415e-05 Iterations, force evaluations = 673 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.745 | 18.745 | 18.745 | 0.0 | 96.28 Neigh | 0.076247 | 0.076247 | 0.076247 | 0.0 | 0.39 Comm | 0.21586 | 0.21586 | 0.21586 | 0.0 | 1.11 Output | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.00 Modify | 0.0023901 | 0.0023901 | 0.0023901 | 0.0 | 0.01 Other | | 0.4299 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137027 ave 137027 max 137027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137027 Ave neighs/atom = 1181.27 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 : 387896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387896 -13.777379 -13.777379 -11.961785 1.9012373 -1.3404253 -36.446169 -13.777379 0 387900 -13.777698 -13.777698 -1.9887201 11.746559 27.624309 -45.337028 -13.777698 0 388000 -13.778178 -13.778178 -0.2275674 -0.68450349 0.44896298 -0.4471617 -13.778178 0 388100 -13.778182 -13.778182 -0.018935878 -0.10944467 0.32926445 -0.27662741 -13.778182 0 388200 -13.778182 -13.778182 0.075305249 0.11744901 0.1290834 -0.02061666 -13.778182 0 388300 -13.778183 -13.778183 -0.026249793 -0.040934657 -0.07480301 0.036988287 -13.778183 0 388400 -13.778183 -13.778183 0.039471003 0.048173688 0.057679718 0.012559603 -13.778183 0 388500 -13.778183 -13.778183 -0.012015719 -0.011543428 -0.0089345364 -0.015569192 -13.778183 0 388600 -13.778183 -13.778183 0.001326329 0.03392697 -0.045960341 0.016012358 -13.778183 0 388700 -13.778183 -13.778183 0.00050008413 -0.00073903606 0.001117535 0.0011217535 -13.778183 0 388800 -13.778183 -13.778183 -0.00039891832 -0.00062001418 -0.00012419553 -0.00045254526 -13.778183 0 388900 -13.778183 -13.778183 6.710804e-05 0.00022691517 -5.2928733e-05 2.7337679e-05 -13.778183 0 388953 -13.778183 -13.778183 1.1671958e-07 -8.273185e-07 -1.9965097e-07 1.3771282e-06 -13.778183 0 Loop time of 27.6747 on 1 procs for 1057 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7773791883 -13.778182647 -13.778182647 Force two-norm initial, final = 0.120606 3.99576e-08 Force max component initial, final = 0.118105 9.87226e-09 Final line search alpha, max atom move = 0.5 4.93613e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.722 | 26.722 | 26.722 | 0.0 | 96.56 Neigh | 0.091482 | 0.091482 | 0.091482 | 0.0 | 0.33 Comm | 0.2544 | 0.2544 | 0.2544 | 0.0 | 0.92 Output | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.00 Modify | 0.0036356 | 0.0036356 | 0.0036356 | 0.0 | 0.01 Other | | 0.6027 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137052 ave 137052 max 137052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137052 Ave neighs/atom = 1181.48 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 : 388953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388953 -13.78615 -13.78615 -12.646781 1.3586431 -1.2107301 -38.088256 -13.78615 0 389000 -13.787009 -13.787009 -0.33838939 -2.8567099 2.8211641 -0.97962237 -13.787009 0 389100 -13.787043 -13.787043 -0.092666744 -0.11591403 0.026372492 -0.1884587 -13.787043 0 389200 -13.787044 -13.787044 -0.05564141 0.16353203 -0.099333353 -0.23112291 -13.787044 0 389300 -13.787045 -13.787045 0.10504985 0.20573698 0.043083467 0.066329101 -13.787045 0 389400 -13.787046 -13.787046 -0.0019227517 -0.006800086 -0.0033464121 0.0043782428 -13.787046 0 389500 -13.787046 -13.787046 -0.0010792053 -0.0056171646 -0.0043468436 0.0067263923 -13.787046 0 389600 -13.787046 -13.787046 -1.965119e-05 -0.00018330691 -0.00038148192 0.00050583525 -13.787046 0 389700 -13.787046 -13.787046 1.0571881e-07 -2.7743268e-07 1.1573508e-06 -5.6276168e-07 -13.787046 0 389718 -13.787046 -13.787046 1.0642291e-08 -2.9909094e-08 9.0570536e-08 -2.8734569e-08 -13.787046 0 Loop time of 19.0494 on 1 procs for 765 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7861504967 -13.7870462756 -13.7870462756 Force two-norm initial, final = 0.12593 1.94195e-09 Force max component initial, final = 0.123365 4.28762e-10 Final line search alpha, max atom move = 0.5 2.14381e-10 Iterations, force evaluations = 765 1529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.402 | 18.402 | 18.402 | 0.0 | 96.60 Neigh | 0.089779 | 0.089779 | 0.089779 | 0.0 | 0.47 Comm | 0.18728 | 0.18728 | 0.18728 | 0.0 | 0.98 Output | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.00 Modify | 0.0020983 | 0.0020983 | 0.0020983 | 0.0 | 0.01 Other | | 0.3677 | | | 1.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137142 ave 137142 max 137142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137142 Ave neighs/atom = 1182.26 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 : 389718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389718 -13.795065 -13.795065 -12.593916 0.46675178 -0.85167572 -37.396825 -13.795065 0 389800 -13.795931 -13.795931 -0.76639608 0.49065914 -0.081896099 -2.7079513 -13.795931 0 389900 -13.795941 -13.795941 -0.04316825 -0.043104652 0.048900919 -0.13530102 -13.795941 0 390000 -13.795941 -13.795941 0.14659745 0.15457104 0.17793827 0.10728303 -13.795941 0 390100 -13.795941 -13.795941 -0.00018236722 -0.00036775906 0.00057086765 -0.00075021024 -13.795941 0 390200 -13.795941 -13.795941 -0.00032161459 -8.0719296e-05 -0.00039599738 -0.00048812708 -13.795941 0 390300 -13.795941 -13.795941 2.9521964e-06 -0.00012335812 0.00013113851 1.0761997e-06 -13.795941 0 390400 -13.795941 -13.795941 6.2434876e-05 8.8473353e-05 2.2636121e-05 7.6195155e-05 -13.795941 0 390424 -13.795941 -13.795941 -1.0240756e-08 1.0245386e-07 1.8131855e-08 -1.5130798e-07 -13.795941 0 Loop time of 17.1992 on 1 procs for 706 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7950646329 -13.7959408557 -13.7959408557 Force two-norm initial, final = 0.123549 2.09826e-08 Force max component initial, final = 0.121064 4.30425e-09 Final line search alpha, max atom move = 0.5 2.15212e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.723 | 16.723 | 16.723 | 0.0 | 97.23 Neigh | 0.068154 | 0.068154 | 0.068154 | 0.0 | 0.40 Comm | 0.13703 | 0.13703 | 0.13703 | 0.0 | 0.80 Output | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.00 Modify | 0.0019951 | 0.0019951 | 0.0019951 | 0.0 | 0.01 Other | | 0.2681 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137214 ave 137214 max 137214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137214 Ave neighs/atom = 1182.88 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 : 390424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390424 -13.803236 -13.803236 -11.313745 -0.70593719 -0.10937556 -33.125922 -13.803236 0 390500 -13.803913 -13.803913 -0.32234154 -2.4591877 0.47422309 1.01794 -13.803913 0 390600 -13.803929 -13.803929 0.0089328809 -0.097777016 -0.03666757 0.16124323 -13.803929 0 390700 -13.803929 -13.803929 -0.019417219 -0.034534161 -0.031332453 0.0076149573 -13.803929 0 390800 -13.803929 -13.803929 0.025775305 -0.021082361 0.0017835893 0.096624686 -13.803929 0 390900 -13.803929 -13.803929 -0.0010921167 -0.00072316727 -0.0026869357 0.00013375283 -13.803929 0 391000 -13.803929 -13.803929 -0.00052117668 -0.0005220217 -3.6347359e-05 -0.001005161 -13.803929 0 391100 -13.803929 -13.803929 9.3643529e-05 5.5241571e-05 0.00019170506 3.3983956e-05 -13.803929 0 391130 -13.803929 -13.803929 -3.0907589e-10 -3.4032077e-07 1.7652851e-07 1.6286503e-07 -13.803929 0 Loop time of 17.606 on 1 procs for 706 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8032363007 -13.8039291569 -13.8039291569 Force two-norm initial, final = 0.109442 1.36196e-08 Force max component initial, final = 0.107186 2.71584e-09 Final line search alpha, max atom move = 0.5 1.35792e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.063 | 17.063 | 17.063 | 0.0 | 96.91 Neigh | 0.10185 | 0.10185 | 0.10185 | 0.0 | 0.58 Comm | 0.1276 | 0.1276 | 0.1276 | 0.0 | 0.72 Output | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.00 Modify | 0.0019634 | 0.0019634 | 0.0019634 | 0.0 | 0.01 Other | | 0.3113 | | | 1.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137278 ave 137278 max 137278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137278 Ave neighs/atom = 1183.43 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 : 391130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391130 -13.80943 -13.80943 -8.5135027 -2.0926154 1.0170031 -24.464896 -13.80943 0 391200 -13.809791 -13.809791 -0.042374387 0.29789259 0.16729786 -0.59231361 -13.809791 0 391300 -13.809799 -13.809799 0.14883691 0.071896607 0.58653915 -0.21192501 -13.809799 0 391400 -13.8098 -13.8098 0.34082626 0.13780781 0.17517951 0.70949147 -13.8098 0 391500 -13.809802 -13.809802 0.0070570272 0.009386512 0.0079799395 0.0038046302 -13.809802 0 391600 -13.809802 -13.809802 -0.0049324711 -0.012280394 -0.0026930136 0.00017599461 -13.809802 0 391700 -13.809802 -13.809802 -5.9921627e-06 -1.2303891e-06 -2.2697669e-05 5.9515705e-06 -13.809802 0 391800 -13.809802 -13.809802 -4.4941826e-07 -6.2103113e-07 -6.0310598e-07 -1.2411767e-07 -13.809802 0 391843 -13.809802 -13.809802 -6.6403991e-08 2.8335129e-08 -6.0509602e-08 -1.670375e-07 -13.809802 0 Loop time of 18.3723 on 1 procs for 713 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8094300324 -13.8098020215 -13.8098020215 Force two-norm initial, final = 0.0811576 7.17985e-10 Force max component initial, final = 0.0791285 5.40298e-10 Final line search alpha, max atom move = 0.5 2.70149e-10 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.828 | 17.828 | 17.828 | 0.0 | 97.04 Neigh | 0.052707 | 0.052707 | 0.052707 | 0.0 | 0.29 Comm | 0.13971 | 0.13971 | 0.13971 | 0.0 | 0.76 Output | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.00 Modify | 0.002018 | 0.002018 | 0.002018 | 0.0 | 0.01 Other | | 0.3496 | | | 1.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137342 ave 137342 max 137342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137342 Ave neighs/atom = 1183.98 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 : 391843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391843 -13.812397 -13.812397 -4.0321893 -3.451217 2.5668097 -11.212161 -13.812397 0 391900 -13.812471 -13.812471 0.31904034 0.529914 0.46244408 -0.035237062 -13.812471 0 392000 -13.812473 -13.812473 0.086241292 0.085245229 -0.079999886 0.25347853 -13.812473 0 392100 -13.812473 -13.812473 -0.0095712171 -0.025886465 -0.037529421 0.034702234 -13.812473 0 392200 -13.812473 -13.812473 0.0022847356 -0.014521903 0.078719794 -0.057343684 -13.812473 0 392300 -13.812473 -13.812473 -0.0035315226 -0.003339045 -0.0074835684 0.00022804549 -13.812473 0 392400 -13.812473 -13.812473 -0.0016165535 0.00044751963 0.0022197648 -0.007516945 -13.812473 0 392500 -13.812473 -13.812473 -0.00094546469 -0.0022206973 0.00040056339 -0.0010162601 -13.812473 0 392556 -13.812473 -13.812473 0.00017373088 0.00016081013 -0.00021482562 0.00057520813 -13.812473 0 Loop time of 15.8524 on 1 procs for 713 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8123969493 -13.8124733584 -13.8124733584 Force two-norm initial, final = 0.0395662 2.62881e-06 Force max component initial, final = 0.0362535 1.85994e-06 Final line search alpha, max atom move = 0.5 9.29968e-07 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.434 | 15.434 | 15.434 | 0.0 | 97.36 Neigh | 0.022314 | 0.022314 | 0.022314 | 0.0 | 0.14 Comm | 0.10452 | 0.10452 | 0.10452 | 0.0 | 0.66 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.0042624 | 0.0042624 | 0.0042624 | 0.0 | 0.03 Other | | 0.2874 | | | 1.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137246 ave 137246 max 137246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137246 Ave neighs/atom = 1183.16 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 : 392556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392556 -13.81155 -13.81155 1.2996973 -4.5165843 4.1489485 4.2667276 -13.81155 0 392600 -13.811562 -13.811562 0.14796651 0.034910327 0.24953547 0.15945375 -13.811562 0 392700 -13.811562 -13.811562 0.002664768 -0.0017132726 -0.00051730647 0.010224883 -13.811562 0 392800 -13.811562 -13.811562 -0.0038844953 -0.0020237872 -0.0023811404 -0.0072485584 -13.811562 0 392900 -13.811562 -13.811562 0.0017406193 0.0020501576 0.0018493484 0.0013223518 -13.811562 0 393000 -13.811562 -13.811562 7.8728118e-05 0.00083357095 -0.00056743219 -2.9954406e-05 -13.811562 0 393100 -13.811562 -13.811562 0.00020173333 7.7760357e-05 0.00035794445 0.00016949517 -13.811562 0 393200 -13.811562 -13.811562 0.00025897752 3.8812123e-05 0.00045376652 0.00028435393 -13.811562 0 393262 -13.811562 -13.811562 2.2778967e-07 4.8886077e-06 2.952693e-06 -7.1579317e-06 -13.811562 0 Loop time of 17.0406 on 1 procs for 706 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8115501553 -13.8115622694 -13.8115622694 Force two-norm initial, final = 0.0243272 5.1443e-07 Force max component initial, final = 0.014602 1.69e-07 Final line search alpha, max atom move = 0.5 8.45e-08 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.629 | 16.629 | 16.629 | 0.0 | 97.58 Neigh | 0.0045722 | 0.0045722 | 0.0045722 | 0.0 | 0.03 Comm | 0.13284 | 0.13284 | 0.13284 | 0.0 | 0.78 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0016134 | 0.0016134 | 0.0016134 | 0.0 | 0.01 Other | | 0.2727 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137326 ave 137326 max 137326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137326 Ave neighs/atom = 1183.84 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393262 -13.807442 -13.807442 6.1591607 -5.2089697 5.4142195 18.272232 -13.807442 0 393300 -13.80761 -13.80761 -1.3927674 0.96561552 -3.409121 -1.7347966 -13.80761 0 393400 -13.807628 -13.807628 -0.00038066089 -0.015023517 0.0058855521 0.0079959827 -13.807628 0 393500 -13.807628 -13.807628 0.01202335 -0.03939452 0.017224374 0.058240196 -13.807628 0 393600 -13.807628 -13.807628 -0.026225203 -0.029270377 -0.018658306 -0.030746925 -13.807628 0 393700 -13.807628 -13.807628 -0.00099732996 -0.00046165831 -0.0015478151 -0.00098251652 -13.807628 0 393800 -13.807628 -13.807628 -4.0476586e-06 -4.8843197e-06 -4.7547643e-06 -2.5038917e-06 -13.807628 0 393900 -13.807628 -13.807628 -7.8974594e-06 -1.2622209e-05 -4.2986391e-06 -6.7715305e-06 -13.807628 0 394000 -13.807628 -13.807628 8.0526918e-08 -8.2255536e-08 1.5654889e-07 1.672874e-07 -13.807628 0 394100 -13.807628 -13.807628 4.2841993e-08 -1.5466259e-08 9.8490195e-08 4.5502043e-08 -13.807628 0 394200 -13.807628 -13.807628 3.8028329e-08 4.7764048e-08 6.0193936e-08 6.1270026e-09 -13.807628 0 394300 -13.807628 -13.807628 2.2924654e-09 1.0411198e-09 3.2591407e-09 2.5771356e-09 -13.807628 0 394320 -13.807628 -13.807628 8.8992254e-10 9.2528823e-10 8.6543903e-10 8.7904037e-10 -13.807628 0 Loop time of 25.6827 on 1 procs for 1058 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8074419304 -13.8076284247 -13.8076284247 Force two-norm initial, final = 0.0650684 8.43885e-12 Force max component initial, final = 0.0590762 2.99264e-12 Final line search alpha, max atom move = 0.5 1.49632e-12 Iterations, force evaluations = 1058 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.019 | 25.019 | 25.019 | 0.0 | 97.42 Neigh | 0.045191 | 0.045191 | 0.045191 | 0.0 | 0.18 Comm | 0.20137 | 0.20137 | 0.20137 | 0.0 | 0.78 Output | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.00 Modify | 0.0025353 | 0.0025353 | 0.0025353 | 0.0 | 0.01 Other | | 0.4137 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137350 ave 137350 max 137350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137350 Ave neighs/atom = 1184.05 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 : 394320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394320 -13.80139 -13.80139 9.43703 -5.4110013 5.9530202 27.769071 -13.80139 0 394400 -13.801795 -13.801795 0.093784964 -0.29259539 0.75880946 -0.18485917 -13.801795 0 394500 -13.801798 -13.801798 0.083386397 0.26013241 0.17237982 -0.18235304 -13.801798 0 394600 -13.801799 -13.801799 -0.01313962 0.096318554 0.013969115 -0.14970653 -13.801799 0 394700 -13.8018 -13.8018 -0.0047297814 0.048874524 -0.057818904 -0.0052449633 -13.8018 0 394800 -13.8018 -13.8018 0.011638581 0.015731376 0.012589018 0.0065953469 -13.8018 0 394900 -13.8018 -13.8018 0.013335124 0.016119041 0.011337664 0.012548668 -13.8018 0 395000 -13.8018 -13.8018 0.0070852542 0.0036540081 0.0095065088 0.0080952458 -13.8018 0 395100 -13.8018 -13.8018 -0.0011292335 -0.00047792815 -0.00023399584 -0.0026757765 -13.8018 0 395137 -13.8018 -13.8018 0.00069366963 0.00055263947 -0.00010609089 0.0016344603 -13.8018 0 Loop time of 16.4416 on 1 procs for 817 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 = -13.8013901944 -13.8018000852 -13.8018000852 Force two-norm initial, final = 0.0953519 5.83732e-06 Force max component initial, final = 0.0897978 5.28505e-06 Final line search alpha, max atom move = 1 5.28505e-06 Iterations, force evaluations = 817 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.947 | 15.947 | 15.947 | 0.0 | 96.99 Neigh | 0.051981 | 0.051981 | 0.051981 | 0.0 | 0.32 Comm | 0.12307 | 0.12307 | 0.12307 | 0.0 | 0.75 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.00 Modify | 0.0018601 | 0.0018601 | 0.0018601 | 0.0 | 0.01 Other | | 0.3169 | | | 1.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137299 ave 137299 max 137299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137299 Ave neighs/atom = 1183.61 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 : 395137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395137 -13.796661 -13.796661 7.9766323 1.7118863 -0.70605943 22.92407 -13.796661 0 395200 -13.796934 -13.796934 0.13151602 -0.91990386 2.2301464 -0.91569451 -13.796934 0 395300 -13.796938 -13.796938 -0.10689102 -0.084710972 -0.029379328 -0.20658277 -13.796938 0 395400 -13.796938 -13.796938 0.21893964 0.32944764 0.24727277 0.080098517 -13.796938 0 395500 -13.796939 -13.796939 -0.047509592 0.00043870505 -0.14270191 -0.00026557431 -13.796939 0 395600 -13.796939 -13.796939 -0.026001835 -0.057503572 -0.042666704 0.022164771 -13.796939 0 395700 -13.796939 -13.796939 -0.0026601772 -0.0021072883 -0.0082665737 0.0023933303 -13.796939 0 395800 -13.796939 -13.796939 -8.4641056e-05 -0.00023951082 -0.00027279472 0.00025838237 -13.796939 0 395862 -13.796939 -13.796939 0.00014617354 0.00048344653 -0.0001088301 6.3904205e-05 -13.796939 0 Loop time of 14.3648 on 1 procs for 725 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 = -13.7966614364 -13.7969389767 -13.7969389767 Force two-norm initial, final = 0.0759603 2.05902e-06 Force max component initial, final = 0.0741523 1.56421e-06 Final line search alpha, max atom move = 1 1.56421e-06 Iterations, force evaluations = 725 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.992 | 13.992 | 13.992 | 0.0 | 97.41 Neigh | 0.039581 | 0.039581 | 0.039581 | 0.0 | 0.28 Comm | 0.097582 | 0.097582 | 0.097582 | 0.0 | 0.68 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.001631 | 0.001631 | 0.001631 | 0.0 | 0.01 Other | | 0.2334 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137315 ave 137315 max 137315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137315 Ave neighs/atom = 1183.75 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 : 395862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395862 -13.789373 -13.789373 11.646737 -4.6620152 5.0449944 34.557232 -13.789373 0 395900 -13.789937 -13.789937 -1.8007462 -1.0377963 -0.091917635 -4.2725245 -13.789937 0 396000 -13.789975 -13.789975 0.22655728 0.082867988 0.25290632 0.34389754 -13.789975 0 396100 -13.789975 -13.789975 0.004211784 0.0068270844 0.0044357854 0.0013724822 -13.789975 0 396200 -13.789975 -13.789975 -0.00027251465 -0.00043037079 -0.0003454968 -4.1676357e-05 -13.789975 0 396225 -13.789975 -13.789975 -0.00019453981 -0.00016888819 -0.00015525696 -0.00025947429 -13.789975 0 Loop time of 7.27032 on 1 procs for 363 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7893726543 -13.7899752699 -13.7899752699 Force two-norm initial, final = 0.116286 1.59318e-06 Force max component initial, final = 0.111811 8.39486e-07 Final line search alpha, max atom move = 0.5 4.19743e-07 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0347 | 7.0347 | 7.0347 | 0.0 | 96.76 Neigh | 0.07233 | 0.07233 | 0.07233 | 0.0 | 0.99 Comm | 0.051911 | 0.051911 | 0.051911 | 0.0 | 0.71 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.01 Other | | 0.1104 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137132 ave 137132 max 137132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137132 Ave neighs/atom = 1182.17 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 : 396225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396225 -13.782753 -13.782753 11.203904 -4.4188888 4.5174839 33.513117 -13.782753 0 396300 -13.783289 -13.783289 1.0070555 0.50582637 1.6657247 0.84961541 -13.783289 0 396400 -13.783302 -13.783302 -0.073630818 0.80310129 -0.59611112 -0.42788262 -13.783302 0 396500 -13.783305 -13.783305 -0.32791206 -0.65364764 -0.11456522 -0.21552331 -13.783305 0 396600 -13.783312 -13.783312 0.094747461 0.068403919 0.028933175 0.18690529 -13.783312 0 396700 -13.783313 -13.783313 0.038071698 -0.020007594 0.11572292 0.018499763 -13.783313 0 396800 -13.783313 -13.783313 0.0031613736 -0.0080849622 0.015499491 0.0020695917 -13.783313 0 396900 -13.783313 -13.783313 0.002211311 0.0011593599 0.0058377595 -0.00036318655 -13.783313 0 397000 -13.783313 -13.783313 -0.00037265208 0.0016174721 0.00077981913 -0.0035152475 -13.783313 0 397100 -13.783313 -13.783313 0.0010869655 0.00029562701 0.00042082928 0.0025444403 -13.783313 0 397200 -13.783313 -13.783313 -0.0018776373 -0.0015611788 -0.0023252515 -0.0017464817 -13.783313 0 397282 -13.783313 -13.783313 -3.2596729e-06 -3.8928876e-06 -5.0973611e-06 -7.8876983e-07 -13.783313 0 Loop time of 24.0444 on 1 procs for 1057 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7827528061 -13.7833127152 -13.7833127152 Force two-norm initial, final = 0.112567 5.10967e-07 Force max component initial, final = 0.108473 1.06281e-07 Final line search alpha, max atom move = 0.5 5.31406e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.464 | 23.464 | 23.464 | 0.0 | 97.59 Neigh | 0.029934 | 0.029934 | 0.029934 | 0.0 | 0.12 Comm | 0.15526 | 0.15526 | 0.15526 | 0.0 | 0.65 Output | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.00 Modify | 0.0023668 | 0.0023668 | 0.0023668 | 0.0 | 0.01 Other | | 0.3924 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137148 ave 137148 max 137148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137148 Ave neighs/atom = 1182.31 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 : 397282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397282 -13.776933 -13.776933 10.050604 -3.924562 3.8716073 30.204767 -13.776933 0 397300 -13.777318 -13.777318 -0.8015726 -0.42210109 -0.81846315 -1.1641535 -13.777318 0 397400 -13.777383 -13.777383 -0.17448823 -0.18887766 -0.15526573 -0.17932131 -13.777383 0 397500 -13.777383 -13.777383 -0.054910026 -0.10083992 0.052702294 -0.11659245 -13.777383 0 397600 -13.777383 -13.777383 -0.006568961 -0.0073957927 -0.004126795 -0.0081842955 -13.777383 0 397634 -13.777383 -13.777383 0.00023169676 0.00023115164 0.00024806093 0.00021587772 -13.777383 0 Loop time of 8.56549 on 1 procs for 352 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.776932548 -13.7773833928 -13.7773833928 Force two-norm initial, final = 0.101337 2.68044e-06 Force max component initial, final = 0.0978016 8.03449e-07 Final line search alpha, max atom move = 0.5 4.01725e-07 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2999 | 8.2999 | 8.2999 | 0.0 | 96.90 Neigh | 0.060875 | 0.060875 | 0.060875 | 0.0 | 0.71 Comm | 0.0623 | 0.0623 | 0.0623 | 0.0 | 0.73 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.00 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.01 Other | | 0.1413 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137148 ave 137148 max 137148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137148 Ave neighs/atom = 1182.31 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 : 397634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397634 -13.772091 -13.772091 8.4233644 -3.323475 3.139804 25.453764 -13.772091 0 397700 -13.772406 -13.772406 0.13814846 0.32741664 0.19913127 -0.11210253 -13.772406 0 397800 -13.772412 -13.772412 -0.043185609 -0.034208223 -0.075692019 -0.019656585 -13.772412 0 397900 -13.772412 -13.772412 -0.025648253 -0.034670218 0.015191584 -0.057466126 -13.772412 0 398000 -13.772412 -13.772412 0.0021308535 0.0020331487 -0.014575608 0.01893502 -13.772412 0 398100 -13.772412 -13.772412 -0.0020503036 -0.001922214 0.0026970091 -0.0069257058 -13.772412 0 398200 -13.772412 -13.772412 0.00085278551 0.0018618158 -0.0036549098 0.0043514505 -13.772412 0 398300 -13.772412 -13.772412 -0.00013508726 -0.00020199182 0.00016627264 -0.00036954259 -13.772412 0 398340 -13.772412 -13.772412 -1.97423e-06 -1.0385046e-06 -2.3130965e-06 -2.571089e-06 -13.772412 0 Loop time of 18.4942 on 1 procs for 706 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7720907197 -13.772411925 -13.772411925 Force two-norm initial, final = 0.0853563 3.05927e-07 Force max component initial, final = 0.0824465 6.86306e-08 Final line search alpha, max atom move = 0.5 3.43153e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.076 | 18.076 | 18.076 | 0.0 | 97.74 Neigh | 0.04923 | 0.04923 | 0.04923 | 0.0 | 0.27 Comm | 0.12692 | 0.12692 | 0.12692 | 0.0 | 0.69 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.00 Modify | 0.001657 | 0.001657 | 0.001657 | 0.0 | 0.01 Other | | 0.2405 | | | 1.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137124 ave 137124 max 137124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137124 Ave neighs/atom = 1182.1 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 : 398340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398340 -13.768299 -13.768299 6.6027218 -2.6338893 2.4140419 20.028013 -13.768299 0 398400 -13.768495 -13.768495 -0.64185125 -2.0917768 -0.15099014 0.31721321 -13.768495 0 398500 -13.7685 -13.7685 -0.0098880786 -0.02285678 0.055563297 -0.062370754 -13.7685 0 398600 -13.7685 -13.7685 -0.0011564135 -0.001012002 -0.0015691467 -0.00088809191 -13.7685 0 398700 -13.7685 -13.7685 0.00025884589 0.0010981285 -0.00050696209 0.00018537128 -13.7685 0 398800 -13.7685 -13.7685 -0.00081099585 -0.00058680151 -0.00086973417 -0.00097645187 -13.7685 0 398900 -13.7685 -13.7685 4.2572704e-08 -1.379408e-07 1.1796782e-07 1.4769109e-07 -13.7685 0 399000 -13.7685 -13.7685 6.480841e-08 1.0944397e-07 9.5342666e-08 -1.0361405e-08 -13.7685 0 399087 -13.7685 -13.7685 6.4407458e-10 2.9154349e-09 -8.7808045e-10 -1.0513074e-10 -13.7685 0 Loop time of 19.5546 on 1 procs for 747 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 = -13.7682992357 -13.7685000797 -13.7685000797 Force two-norm initial, final = 0.0671515 1.00953e-11 Force max component initial, final = 0.0648914 9.4487e-12 Final line search alpha, max atom move = 1 9.4487e-12 Iterations, force evaluations = 747 1493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.749 | 18.749 | 18.749 | 0.0 | 95.88 Neigh | 0.11312 | 0.11312 | 0.11312 | 0.0 | 0.58 Comm | 0.12701 | 0.12701 | 0.12701 | 0.0 | 0.65 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.00 Modify | 0.26067 | 0.26067 | 0.26067 | 0.0 | 1.33 Other | | 0.3041 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137045 ave 137045 max 137045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137045 Ave neighs/atom = 1181.42 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 : 399087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399087 -13.765581 -13.765581 4.7489829 -1.8754883 1.6934591 14.428978 -13.765581 0 399100 -13.765665 -13.765665 0.07673931 -0.78529816 0.54579086 0.46972524 -13.765665 0 399200 -13.765684 -13.765684 -0.28964593 -0.23681607 -0.23962934 -0.39249238 -13.765684 0 399300 -13.765685 -13.765685 0.096524254 0.12137979 0.066528589 0.10166439 -13.765685 0 399400 -13.765685 -13.765685 -0.057542953 0.034213216 0.04854098 -0.25538305 -13.765685 0 399500 -13.765686 -13.765686 0.0065739237 -0.0065716751 -4.0157132e-05 0.026333603 -13.765686 0 399600 -13.765686 -13.765686 0.0058618633 0.0078199488 0.0054135106 0.0043521307 -13.765686 0 399700 -13.765686 -13.765686 -0.0022070399 -0.0012314871 0.0002214143 -0.0056110467 -13.765686 0 399800 -13.765686 -13.765686 -1.1675514e-06 -0.00043216247 0.00038705897 4.1600847e-05 -13.765686 0 399802 -13.765686 -13.765686 2.7118526e-06 3.9401477e-05 -3.1022523e-05 -2.4339589e-07 -13.765686 0 Loop time of 14.4749 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7655808907 -13.7656856844 -13.7656856844 Force two-norm initial, final = 0.0483467 5.80877e-07 Force max component initial, final = 0.0467615 1.27718e-07 Final line search alpha, max atom move = 0.5 6.38589e-08 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.14 | 14.14 | 14.14 | 0.0 | 97.68 Neigh | 0.032839 | 0.032839 | 0.032839 | 0.0 | 0.23 Comm | 0.084081 | 0.084081 | 0.084081 | 0.0 | 0.58 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.001255 | 0.001255 | 0.001255 | 0.0 | 0.01 Other | | 0.2169 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136941 ave 136941 max 136941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136941 Ave neighs/atom = 1180.53 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 : 399802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399802 -13.763939 -13.763939 2.8107833 -1.1758488 0.98726537 8.6209334 -13.763939 0 399900 -13.763978 -13.763978 -3.8442545e-05 0.00052986181 -0.0046889153 0.0040437258 -13.763978 0 400000 -13.763978 -13.763978 0.0092968539 0.00053010451 0.011922446 0.015438011 -13.763978 0 400100 -13.763978 -13.763978 -0.0024587038 -0.0028022448 -0.0042675985 -0.00030626811 -13.763978 0 400200 -13.763978 -13.763978 -0.00066638446 -0.00089272898 -0.0012088885 0.00010246407 -13.763978 0 400300 -13.763978 -13.763978 0.0010426478 0.00057301376 0.00082630574 0.001728624 -13.763978 0 400400 -13.763978 -13.763978 6.1623973e-05 -0.00023514054 4.2025681e-05 0.00037798678 -13.763978 0 400500 -13.763978 -13.763978 1.7436221e-06 0.00021863831 0.00032973257 -0.00054314001 -13.763978 0 400600 -13.763978 -13.763978 -0.00021502925 -0.00019323992 -0.0001734102 -0.00027843764 -13.763978 0 400700 -13.763978 -13.763978 -1.0896816e-05 -1.187464e-05 -1.7067862e-05 -3.7479462e-06 -13.763978 0 400800 -13.763978 -13.763978 -4.134394e-08 1.1225496e-07 -1.3195773e-07 -1.0432905e-07 -13.763978 0 400900 -13.763978 -13.763978 -6.069067e-10 -1.1863717e-08 7.1263909e-09 2.9166064e-09 -13.763978 0 400939 -13.763978 -13.763978 9.871362e-11 -5.2347369e-11 8.5059541e-11 2.6342869e-10 -13.763978 0 Loop time of 23.0572 on 1 procs for 1137 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7639394677 -13.763978001 -13.763978001 Force two-norm initial, final = 0.0289103 1.13483e-12 Force max component initial, final = 0.0279437 8.53868e-13 Final line search alpha, max atom move = 1 8.53868e-13 Iterations, force evaluations = 1137 2271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.551 | 22.551 | 22.551 | 0.0 | 97.81 Neigh | 0.023924 | 0.023924 | 0.023924 | 0.0 | 0.10 Comm | 0.13322 | 0.13322 | 0.13322 | 0.0 | 0.58 Output | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.00 Modify | 0.0019484 | 0.0019484 | 0.0019484 | 0.0 | 0.01 Other | | 0.3465 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136957 ave 136957 max 136957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136957 Ave neighs/atom = 1180.66 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 : 400939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400939 -13.76337 -13.76337 0.98113012 -0.42644466 0.36074593 3.0090891 -13.76337 0 401000 -13.763375 -13.763375 -0.01178226 -0.033134532 -0.091801476 0.089589228 -13.763375 0 401100 -13.763375 -13.763375 0.010863465 0.01466764 0.0087636666 0.0091590875 -13.763375 0 401200 -13.763375 -13.763375 -0.00064186703 -0.0010413022 0.0035908489 -0.0044751477 -13.763375 0 401294 -13.763375 -13.763375 -1.0229913e-07 4.1310751e-07 -4.005871e-06 3.2858661e-06 -13.763375 0 Loop time of 7.24534 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7633699341 -13.763374726 -13.763374726 Force two-norm initial, final = 0.0101055 4.51279e-07 Force max component initial, final = 0.00975464 9.70332e-08 Final line search alpha, max atom move = 0.5 4.85166e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0862 | 7.0862 | 7.0862 | 0.0 | 97.80 Neigh | 0.0083122 | 0.0083122 | 0.0083122 | 0.0 | 0.11 Comm | 0.041298 | 0.041298 | 0.041298 | 0.0 | 0.57 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.01 Other | | 0.1087 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136987 ave 136987 max 136987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136987 Ave neighs/atom = 1180.92 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401294 -13.763872 -13.763872 -0.79181435 0.38116742 -0.27071564 -2.4858948 -13.763872 0 401300 -13.763874 -13.763874 -0.27507494 -0.2766167 -0.34912071 -0.19948742 -13.763874 0 401400 -13.763875 -13.763875 -0.0022194141 -0.0011636567 -0.013129505 0.0076349198 -13.763875 0 401500 -13.763875 -13.763875 -0.00020745046 0.00033055595 -0.0020269866 0.0010740793 -13.763875 0 401587 -13.763875 -13.763875 -0.00015561492 0.0001259719 -0.0006131735 2.0356854e-05 -13.763875 0 Loop time of 6.1023 on 1 procs for 293 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.76387154 -13.7638747853 -13.7638747853 Force two-norm initial, final = 0.00834722 2.25825e-06 Force max component initial, final = 0.00805889 1.98776e-06 Final line search alpha, max atom move = 1 1.98776e-06 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9704 | 5.9704 | 5.9704 | 0.0 | 97.84 Neigh | 0.0053899 | 0.0053899 | 0.0053899 | 0.0 | 0.09 Comm | 0.03502 | 0.03502 | 0.03502 | 0.0 | 0.57 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.00 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.01 Other | | 0.09078 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136963 ave 136963 max 136963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136963 Ave neighs/atom = 1180.72 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401587 -13.765447 -13.765447 -2.522935 1.0973061 -0.87921523 -7.7868958 -13.765447 0 401600 -13.765474 -13.765474 -0.32797757 -0.4203605 -0.084181133 -0.47939108 -13.765474 0 401700 -13.76548 -13.76548 -0.023790442 -0.042207334 -0.022335115 -0.0068288761 -13.76548 0 401800 -13.76548 -13.76548 -0.003664886 -0.055104475 0.00898085 0.035128967 -13.76548 0 401900 -13.76548 -13.76548 -0.0025931661 -0.026912223 0.019405602 -0.00027287752 -13.76548 0 402000 -13.76548 -13.76548 0.0004630286 -0.00055831699 -0.0014359033 0.0033833061 -13.76548 0 402039 -13.76548 -13.76548 0.00092139555 0.0015275672 0.0032120151 -0.0019753957 -13.76548 0 Loop time of 9.12848 on 1 procs for 452 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7654468584 -13.7654798647 -13.7654798647 Force two-norm initial, final = 0.0261229 1.321e-05 Force max component initial, final = 0.0252431 1.04116e-05 Final line search alpha, max atom move = 1 1.04116e-05 Iterations, force evaluations = 452 903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9231 | 8.9231 | 8.9231 | 0.0 | 97.75 Neigh | 0.014153 | 0.014153 | 0.014153 | 0.0 | 0.16 Comm | 0.053285 | 0.053285 | 0.053285 | 0.0 | 0.58 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.01 Other | | 0.1369 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136955 ave 136955 max 136955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136955 Ave neighs/atom = 1180.65 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 : 402039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402039 -13.768099 -13.768099 -4.2225615 1.7596726 -1.488644 -12.938713 -13.768099 0 402100 -13.768185 -13.768185 -0.41942586 0.020428483 -0.74938241 -0.52932365 -13.768185 0 402200 -13.76819 -13.76819 -0.012152401 0.089340071 0.092611569 -0.21840884 -13.76819 0 402300 -13.768191 -13.768191 0.051109577 -0.0014558855 0.01636452 0.1384201 -13.768191 0 402400 -13.768191 -13.768191 0.041873304 0.048570838 0.040345057 0.036704018 -13.768191 0 402500 -13.768191 -13.768191 0.0052700757 0.010730053 -0.0053840453 0.010464219 -13.768191 0 402600 -13.768191 -13.768191 2.5298892e-05 0.00017658473 -6.6886455e-05 -3.3801598e-05 -13.768191 0 402700 -13.768191 -13.768191 -4.2157339e-06 -5.5468328e-06 -1.5034468e-06 -5.5969221e-06 -13.768191 0 402741 -13.768191 -13.768191 -9.2432185e-08 -2.2796561e-07 1.5715091e-07 -2.0648186e-07 -13.768191 0 Loop time of 14.1534 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7680986811 -13.7681913137 -13.7681913137 Force two-norm initial, final = 0.0433847 1.18696e-09 Force max component initial, final = 0.0419398 7.38792e-10 Final line search alpha, max atom move = 1 7.38792e-10 Iterations, force evaluations = 702 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.833 | 13.833 | 13.833 | 0.0 | 97.74 Neigh | 0.027248 | 0.027248 | 0.027248 | 0.0 | 0.19 Comm | 0.080779 | 0.080779 | 0.080779 | 0.0 | 0.57 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.00 Modify | 0.0013182 | 0.0013182 | 0.0013182 | 0.0 | 0.01 Other | | 0.2106 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136971 ave 136971 max 136971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136971 Ave neighs/atom = 1180.78 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 : 402741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402741 -13.771823 -13.771823 -5.8671556 2.3239903 -2.104397 -17.82106 -13.771823 0 402800 -13.771988 -13.771988 -0.78232133 -0.77268644 -1.1649273 -0.40935019 -13.771988 0 402900 -13.771999 -13.771999 -0.40178202 -0.81526033 -0.12927386 -0.26081187 -13.771999 0 403000 -13.772001 -13.772001 -0.028130657 -0.17544307 0.14164655 -0.050595453 -13.772001 0 403100 -13.772002 -13.772002 0.0042890195 -0.010445963 0.012232681 0.011080341 -13.772002 0 403200 -13.772002 -13.772002 -0.031261778 -0.012287044 -0.034014491 -0.0474838 -13.772002 0 403300 -13.772002 -13.772002 -0.00076974862 -0.00080483787 -0.0010942411 -0.00041016689 -13.772002 0 403400 -13.772002 -13.772002 -4.495782e-05 -6.1461244e-05 -0.00015418248 8.0770264e-05 -13.772002 0 403452 -13.772002 -13.772002 9.7974397e-10 -1.9825029e-07 1.4368364e-07 5.7505875e-08 -13.772002 0 Loop time of 14.2102 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7718227463 -13.7720018338 -13.7720018338 Force two-norm initial, final = 0.0597305 1.46466e-09 Force max component initial, final = 0.0577559 6.42333e-10 Final line search alpha, max atom move = 0.5 3.21167e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.879 | 13.879 | 13.879 | 0.0 | 97.67 Neigh | 0.034312 | 0.034312 | 0.034312 | 0.0 | 0.24 Comm | 0.083014 | 0.083014 | 0.083014 | 0.0 | 0.58 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.0012894 | 0.0012894 | 0.0012894 | 0.0 | 0.01 Other | | 0.212 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136969 ave 136969 max 136969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136969 Ave neighs/atom = 1180.77 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 : 403452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403452 -13.776591 -13.776591 -7.383945 2.8850583 -2.7146035 -22.32229 -13.776591 0 403500 -13.776863 -13.776863 -0.77397844 -0.36805651 -0.5120848 -1.441794 -13.776863 0 403600 -13.776877 -13.776877 0.054498259 0.12257731 0.003740065 0.037177401 -13.776877 0 403700 -13.776877 -13.776877 -0.00069121622 -0.023383298 0.044944816 -0.023635167 -13.776877 0 403800 -13.776878 -13.776878 -0.02932448 -0.032175576 -0.017341591 -0.038456272 -13.776878 0 403900 -13.776878 -13.776878 -0.0037398125 -0.0040925486 -0.0022831075 -0.0048437815 -13.776878 0 404000 -13.776878 -13.776878 -0.0020865413 -0.00038502869 -0.0050965512 -0.00077804385 -13.776878 0 404100 -13.776878 -13.776878 -5.6246947e-05 -0.00023297062 -0.00028939178 0.00035362156 -13.776878 0 404163 -13.776878 -13.776878 -9.4316514e-08 -1.7488606e-05 3.9236927e-05 -2.2031271e-05 -13.776878 0 Loop time of 14.5571 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7765913097 -13.7768775582 -13.7768775582 Force two-norm initial, final = 0.0748295 1.67178e-07 Force max component initial, final = 0.072327 1.271e-07 Final line search alpha, max atom move = 0.5 6.35498e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.163 | 14.163 | 14.163 | 0.0 | 97.29 Neigh | 0.088544 | 0.088544 | 0.088544 | 0.0 | 0.61 Comm | 0.087577 | 0.087577 | 0.087577 | 0.0 | 0.60 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0013025 | 0.0013025 | 0.0013025 | 0.0 | 0.01 Other | | 0.2165 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137018 ave 137018 max 137018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137018 Ave neighs/atom = 1181.19 Neighbor list builds = 38 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404163 -13.782325 -13.782325 -8.6664473 3.3210415 -3.2502744 -26.070109 -13.782325 0 404200 -13.782702 -13.782702 3.576451 -3.1593984 4.5603871 9.3283644 -13.782702 0 404300 -13.782724 -13.782724 0.27457216 0.095329865 0.41630155 0.31208507 -13.782724 0 404400 -13.782724 -13.782724 -0.074020803 -0.20143687 0.0073206126 -0.027946149 -13.782724 0 404500 -13.782725 -13.782725 -0.066832759 -0.18231558 -0.032553314 0.014370614 -13.782725 0 404600 -13.782725 -13.782725 0.00034985741 0.0033223909 -0.005103369 0.0028305503 -13.782725 0 404700 -13.782725 -13.782725 0.0022935831 0.0035910449 0.005335308 -0.0020456035 -13.782725 0 404800 -13.782725 -13.782725 1.257718e-05 9.6352243e-06 -1.6736578e-05 4.4832895e-05 -13.782725 0 404900 -13.782725 -13.782725 3.7122011e-05 5.8429613e-05 1.6909779e-05 3.6026639e-05 -13.782725 0 405000 -13.782725 -13.782725 -3.5834319e-08 -2.2729583e-06 2.541306e-06 -3.7585063e-07 -13.782725 0 405100 -13.782725 -13.782725 -1.2425089e-08 -1.974043e-08 -5.1137871e-09 -1.2421049e-08 -13.782725 0 405200 -13.782725 -13.782725 6.943063e-09 5.0713454e-09 1.2743037e-08 3.0148063e-09 -13.782725 0 405221 -13.782725 -13.782725 -3.4683336e-10 -1.4290348e-10 -2.7192836e-10 -6.2566823e-10 -13.782725 0 Loop time of 21.6091 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7823250906 -13.7827253338 -13.7827253338 Force two-norm initial, final = 0.0874103 3.62505e-12 Force max component initial, final = 0.0844457 2.02671e-12 Final line search alpha, max atom move = 0.5 1.01335e-12 Iterations, force evaluations = 1058 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.068 | 21.068 | 21.068 | 0.0 | 97.50 Neigh | 0.083389 | 0.083389 | 0.083389 | 0.0 | 0.39 Comm | 0.12954 | 0.12954 | 0.12954 | 0.0 | 0.60 Output | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.00 Modify | 0.0019019 | 0.0019019 | 0.0019019 | 0.0 | 0.01 Other | | 0.3255 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136986 ave 136986 max 136986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136986 Ave neighs/atom = 1180.91 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 : 405221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405221 -13.788836 -13.788836 -9.6274764 3.6918093 -3.7575707 -28.816668 -13.788836 0 405300 -13.789328 -13.789328 -0.23669925 -0.2917666 -0.54468305 0.12635189 -13.789328 0 405400 -13.789334 -13.789334 -0.15269863 -0.10254567 -0.093142178 -0.26240803 -13.789334 0 405500 -13.789334 -13.789334 0.071147648 0.053913438 0.21597984 -0.056450335 -13.789334 0 405600 -13.789334 -13.789334 -0.02504451 -0.023785146 -0.017609727 -0.033738656 -13.789334 0 405700 -13.789334 -13.789334 0.0058559571 0.0074319139 0.0059916389 0.0041443184 -13.789334 0 405800 -13.789334 -13.789334 -0.00052112769 -0.00052737785 -0.00058557663 -0.00045042858 -13.789334 0 405900 -13.789334 -13.789334 3.8550854e-05 3.7144223e-05 4.0659857e-05 3.7848484e-05 -13.789334 0 405927 -13.789334 -13.789334 9.4503283e-10 8.2965073e-09 -7.9774697e-09 2.516061e-09 -13.789334 0 Loop time of 14.3757 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7888357293 -13.7893342365 -13.7893342365 Force two-norm initial, final = 0.0966897 6.03325e-09 Force max component initial, final = 0.0933106 1.09373e-09 Final line search alpha, max atom move = 0.5 5.46867e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.991 | 13.991 | 13.991 | 0.0 | 97.33 Neigh | 0.081434 | 0.081434 | 0.081434 | 0.0 | 0.57 Comm | 0.086881 | 0.086881 | 0.086881 | 0.0 | 0.60 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0013239 | 0.0013239 | 0.0013239 | 0.0 | 0.01 Other | | 0.2144 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137018 ave 137018 max 137018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137018 Ave neighs/atom = 1181.19 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 : 405927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405927 -13.795754 -13.795754 -10.023196 3.92363 -4.2025758 -29.790643 -13.795754 0 406000 -13.796287 -13.796287 -0.393665 -0.45979308 -0.43939807 -0.28180383 -13.796287 0 406100 -13.796296 -13.796296 -0.62910068 -0.90229807 -0.78666189 -0.19834208 -13.796296 0 406200 -13.796297 -13.796297 -0.077485845 -0.095826114 -0.047125649 -0.089505771 -13.796297 0 406297 -13.796297 -13.796297 5.1204079e-06 4.6000778e-05 -3.5729041e-05 5.0894863e-06 -13.796297 0 Loop time of 7.53778 on 1 procs for 370 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7957543696 -13.7962968046 -13.7962968046 Force two-norm initial, final = 0.100136 1.58485e-06 Force max component initial, final = 0.0964286 2.94033e-07 Final line search alpha, max atom move = 0.5 1.47016e-07 Iterations, force evaluations = 370 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2989 | 7.2989 | 7.2989 | 0.0 | 96.83 Neigh | 0.079855 | 0.079855 | 0.079855 | 0.0 | 1.06 Comm | 0.046489 | 0.046489 | 0.046489 | 0.0 | 0.62 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.01 Other | | 0.1118 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137140 ave 137140 max 137140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137140 Ave neighs/atom = 1182.24 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 : 406297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406297 -13.802429 -13.802429 -9.4724334 3.9988979 -4.3771716 -28.039027 -13.802429 0 406300 -13.802463 -13.802463 3.359276 -8.5836851 3.1763506 15.485163 -13.802463 0 406400 -13.802911 -13.802911 0.46286481 1.128996 -0.45010458 0.70970306 -13.802911 0 406500 -13.802914 -13.802914 0.041759077 -0.024517175 0.33473055 -0.18493615 -13.802914 0 406600 -13.802915 -13.802915 -0.090127418 -0.23607699 -0.10973149 0.075426227 -13.802915 0 406700 -13.802915 -13.802915 -0.0019500429 -0.0024800486 -0.0038710297 0.00050094978 -13.802915 0 406800 -13.802915 -13.802915 -0.013679058 -0.031814441 -0.015685878 0.0064631455 -13.802915 0 406900 -13.802915 -13.802915 -0.0008429753 -0.0015770106 -0.0005268724 -0.0004250429 -13.802915 0 407000 -13.802915 -13.802915 -7.0273768e-05 -5.2593627e-05 1.1964815e-05 -0.00017019249 -13.802915 0 407100 -13.802915 -13.802915 0.0004172174 0.00053828446 0.0003508339 0.00036253384 -13.802915 0 407200 -13.802915 -13.802915 -1.0580533e-05 -5.1290756e-05 -2.3299953e-05 4.284911e-05 -13.802915 0 407300 -13.802915 -13.802915 -2.1381107e-05 2.8957566e-06 -1.5575152e-05 -5.1463926e-05 -13.802915 0 407354 -13.802915 -13.802915 -1.7633603e-09 -1.2573354e-07 9.0819973e-08 2.962349e-08 -13.802915 0 Loop time of 21.7295 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8024290275 -13.8029147357 -13.8029147357 Force two-norm initial, final = 0.094572 9.43659e-09 Force max component initial, final = 0.0907246 2.0977e-09 Final line search alpha, max atom move = 0.5 1.04885e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.213 | 21.213 | 21.213 | 0.0 | 97.63 Neigh | 0.061876 | 0.061876 | 0.061876 | 0.0 | 0.28 Comm | 0.12745 | 0.12745 | 0.12745 | 0.0 | 0.59 Output | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.00 Modify | 0.0019319 | 0.0019319 | 0.0019319 | 0.0 | 0.01 Other | | 0.3243 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137254 ave 137254 max 137254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137254 Ave neighs/atom = 1183.22 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 : 407354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407354 -13.807855 -13.807855 -7.5546193 3.8394691 -4.2325277 -22.270799 -13.807855 0 407400 -13.808145 -13.808145 -0.29784427 -0.1982758 -0.42141136 -0.27384564 -13.808145 0 407500 -13.808161 -13.808161 0.038656106 0.062906909 0.0059048017 0.047156607 -13.808161 0 407600 -13.808162 -13.808162 0.025926762 0.026103277 0.03867084 0.01300617 -13.808162 0 407700 -13.808162 -13.808162 0.018674086 0.0084709381 0.028117253 0.019434066 -13.808162 0 407800 -13.808162 -13.808162 0.003020069 0.0039473118 0.003816315 0.0012965802 -13.808162 0 407900 -13.808162 -13.808162 -0.0002505246 -0.00081859728 -0.00085700117 0.00092402464 -13.808162 0 407920 -13.808162 -13.808162 0.00063487006 0.00063322723 0.00066010468 0.00061127828 -13.808162 0 Loop time of 11.5625 on 1 procs for 566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8078550726 -13.8081623061 -13.8081623061 Force two-norm initial, final = 0.0758491 3.88042e-06 Force max component initial, final = 0.0720356 2.13477e-06 Final line search alpha, max atom move = 1 2.13477e-06 Iterations, force evaluations = 566 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.264 | 11.264 | 11.264 | 0.0 | 97.42 Neigh | 0.054399 | 0.054399 | 0.054399 | 0.0 | 0.47 Comm | 0.069043 | 0.069043 | 0.069043 | 0.0 | 0.60 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.01 Other | | 0.1742 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137342 ave 137342 max 137342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137342 Ave neighs/atom = 1183.98 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407920 -13.810767 -13.810767 -3.9260061 3.4885485 -3.5314071 -11.73516 -13.810767 0 408000 -13.810847 -13.810847 -0.38188939 -0.57383141 -1.0047584 0.43292166 -13.810847 0 408100 -13.810851 -13.810851 -0.016522749 -0.10065535 0.031294627 0.019792475 -13.810851 0 408200 -13.810851 -13.810851 0.039495878 -0.0075927699 0.082348791 0.043731614 -13.810851 0 408300 -13.810851 -13.810851 -0.042573021 -0.0054143244 -0.058553261 -0.063751477 -13.810851 0 408400 -13.810851 -13.810851 -0.0055468124 -0.0095238314 0.0043849049 -0.011501511 -13.810851 0 408500 -13.810851 -13.810851 -3.1642209e-05 0.0015892253 -0.00049915983 -0.0011849921 -13.810851 0 408600 -13.810851 -13.810851 8.8102744e-05 1.0142005e-05 0.00029994608 -4.5779853e-05 -13.810851 0 408626 -13.810851 -13.810851 1.5602781e-08 2.3284356e-07 -4.8047725e-08 -1.3798749e-07 -13.810851 0 Loop time of 14.477 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8107667992 -13.8108509303 -13.8108509303 Force two-norm initial, final = 0.0419522 5.04201e-08 Force max component initial, final = 0.0379477 1.3992e-08 Final line search alpha, max atom move = 0.5 6.996e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.151 | 14.151 | 14.151 | 0.0 | 97.74 Neigh | 0.028924 | 0.028924 | 0.028924 | 0.0 | 0.20 Comm | 0.08323 | 0.08323 | 0.08323 | 0.0 | 0.57 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0012932 | 0.0012932 | 0.0012932 | 0.0 | 0.01 Other | | 0.2127 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137406 ave 137406 max 137406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137406 Ave neighs/atom = 1184.53 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 : 408626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408626 -13.810101 -13.810101 1.1945351 2.7706651 -2.2815564 3.0944966 -13.810101 0 408700 -13.810107 -13.810107 0.031304018 0.047431265 0.062733792 -0.016253004 -13.810107 0 408800 -13.810107 -13.810107 0.0054548713 0.0092158109 -0.04826531 0.055414113 -13.810107 0 408900 -13.810107 -13.810107 0.0020947896 -0.015171584 0.0026302524 0.018825701 -13.810107 0 409000 -13.810107 -13.810107 0.0029288329 0.0023395391 0.0001464334 0.0063005262 -13.810107 0 409100 -13.810107 -13.810107 0.00086456554 0.0008793679 0.00087989237 0.00083443635 -13.810107 0 409200 -13.810107 -13.810107 2.3471099e-06 2.9422273e-06 4.379866e-06 -2.8076376e-07 -13.810107 0 409300 -13.810107 -13.810107 1.9002143e-09 3.4633107e-09 1.1033851e-08 -8.796519e-09 -13.810107 0 409337 -13.810107 -13.810107 5.5049935e-10 1.2114046e-09 -3.3283922e-10 7.7293264e-10 -13.810107 0 Loop time of 14.5488 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8101007055 -13.8101067071 -13.8101067071 Force two-norm initial, final = 0.0154682 8.16994e-12 Force max component initial, final = 0.0100053 3.91673e-12 Final line search alpha, max atom move = 0.5 1.95837e-12 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.242 | 14.242 | 14.242 | 0.0 | 97.89 Neigh | 0.0046661 | 0.0046661 | 0.0046661 | 0.0 | 0.03 Comm | 0.083212 | 0.083212 | 0.083212 | 0.0 | 0.57 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.0013375 | 0.0013375 | 0.0013375 | 0.0 | 0.01 Other | | 0.2169 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137430 ave 137430 max 137430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137430 Ave neighs/atom = 1184.74 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409337 -13.805693 -13.805693 6.7221816 1.6705958 -0.79262799 19.288577 -13.805693 0 409400 -13.805895 -13.805895 0.2524063 -0.20830794 1.1668895 -0.20136271 -13.805895 0 409500 -13.805898 -13.805898 -0.003882775 0.025221957 -0.031454299 -0.0054159832 -13.805898 0 409600 -13.805898 -13.805898 0.0106448 -0.037939365 0.0011974733 0.068676291 -13.805898 0 409700 -13.805898 -13.805898 0.0068724729 0.063469672 0.008924087 -0.051776341 -13.805898 0 409800 -13.805898 -13.805898 0.0014054389 0.00012304165 0.0011390176 0.0029542574 -13.805898 0 409900 -13.805898 -13.805898 3.9284013e-05 7.4362983e-05 6.9546833e-05 -2.6057776e-05 -13.805898 0 410000 -13.805898 -13.805898 4.9549837e-06 -1.402927e-05 1.6154966e-05 1.2739255e-05 -13.805898 0 410100 -13.805898 -13.805898 8.3230043e-07 2.6432472e-06 1.1878619e-07 -2.6513207e-07 -13.805898 0 410200 -13.805898 -13.805898 2.3621749e-08 1.0456653e-08 4.1802552e-08 1.8606042e-08 -13.805898 0 410208 -13.805898 -13.805898 -2.8667302e-09 -1.0342018e-08 -4.2541414e-10 2.167241e-09 -13.805898 0 Loop time of 17.768 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8056934365 -13.8058983037 -13.8058983037 Force two-norm initial, final = 0.0640058 4.71637e-11 Force max component initial, final = 0.0623671 3.34481e-11 Final line search alpha, max atom move = 1 3.34481e-11 Iterations, force evaluations = 871 1737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.357 | 17.357 | 17.357 | 0.0 | 97.68 Neigh | 0.043193 | 0.043193 | 0.043193 | 0.0 | 0.24 Comm | 0.10299 | 0.10299 | 0.10299 | 0.0 | 0.58 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0016034 | 0.0016034 | 0.0016034 | 0.0 | 0.01 Other | | 0.2632 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137366 ave 137366 max 137366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137366 Ave neighs/atom = 1184.19 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410208 -13.798506 -13.798506 11.26739 0.35271597 0.5775384 32.871916 -13.798506 0 410300 -13.799049 -13.799049 -0.17218767 -0.23759305 -0.20958716 -0.069382788 -13.799049 0 410400 -13.799067 -13.799067 -0.33466596 1.8947364 -1.5131585 -1.3855758 -13.799067 0 410500 -13.799069 -13.799069 -0.074099756 -0.17326352 0.041011146 -0.090046896 -13.799069 0 410600 -13.799069 -13.799069 0.05469423 0.077215351 0.067325607 0.019541732 -13.799069 0 410700 -13.799069 -13.799069 -0.020001034 -0.025464859 -0.029939204 -0.0045990396 -13.799069 0 410800 -13.799069 -13.799069 0.00024037036 0.0041205818 0.0058989142 -0.009298385 -13.799069 0 410900 -13.799069 -13.799069 0.0015301693 -8.9611453e-05 -0.00017138349 0.0048515028 -13.799069 0 411000 -13.799069 -13.799069 0.00023412522 0.00030151516 -9.6574098e-05 0.00049743461 -13.799069 0 411100 -13.799069 -13.799069 -1.2570284e-06 -2.4595859e-06 -7.4194916e-07 -5.6955023e-07 -13.799069 0 411200 -13.799069 -13.799069 1.3321068e-08 1.8878097e-07 -1.1377538e-08 -1.3744023e-07 -13.799069 0 411300 -13.799069 -13.799069 2.0111241e-10 4.8157106e-10 4.4874914e-10 -3.2698297e-10 -13.799069 0 411341 -13.799069 -13.799069 -2.6410349e-10 -3.1559333e-10 -3.6566814e-10 -1.1104902e-10 -13.799069 0 Loop time of 23.1975 on 1 procs for 1133 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7985060344 -13.7990689917 -13.7990689917 Force two-norm initial, final = 0.108613 1.62819e-12 Force max component initial, final = 0.106309 1.18297e-12 Final line search alpha, max atom move = 1 1.18297e-12 Iterations, force evaluations = 1133 2261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.67 | 22.67 | 22.67 | 0.0 | 97.73 Neigh | 0.043102 | 0.043102 | 0.043102 | 0.0 | 0.19 Comm | 0.13488 | 0.13488 | 0.13488 | 0.0 | 0.58 Output | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.00 Modify | 0.002075 | 0.002075 | 0.002075 | 0.0 | 0.01 Other | | 0.3466 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137310 ave 137310 max 137310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137310 Ave neighs/atom = 1183.71 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 : 411341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411341 -13.789982 -13.789982 13.967741 -0.91117925 1.5491344 41.265269 -13.789982 0 411400 -13.790809 -13.790809 0.27544127 -0.30822035 0.15895692 0.97558725 -13.790809 0 411500 -13.79083 -13.79083 0.17425763 0.12540375 0.20203917 0.19532996 -13.79083 0 411600 -13.79083 -13.79083 0.0055633641 0.0079208976 0.0023443412 0.0064248534 -13.79083 0 411700 -13.79083 -13.79083 0.10525766 0.11971341 0.10045626 0.095603318 -13.79083 0 411800 -13.79083 -13.79083 -0.00051918095 -0.00081674637 -0.00033418601 -0.00040661048 -13.79083 0 411900 -13.79083 -13.79083 -0.00022364594 -0.00041285396 -3.2405147e-05 -0.00022567872 -13.79083 0 412000 -13.79083 -13.79083 -5.0272888e-06 8.044919e-05 -8.5956163e-05 -9.5748934e-06 -13.79083 0 412045 -13.79083 -13.79083 -7.5810161e-06 1.7391678e-06 -1.7934285e-05 -6.5479315e-06 -13.79083 0 Loop time of 14.5618 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7899817711 -13.7908301896 -13.7908301896 Force two-norm initial, final = 0.136425 1.06014e-07 Force max component initial, final = 0.133501 5.80433e-08 Final line search alpha, max atom move = 0.5 2.90216e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.193 | 14.193 | 14.193 | 0.0 | 97.47 Neigh | 0.062434 | 0.062434 | 0.062434 | 0.0 | 0.43 Comm | 0.086974 | 0.086974 | 0.086974 | 0.0 | 0.60 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.0013421 | 0.0013421 | 0.0013421 | 0.0 | 0.01 Other | | 0.2175 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137174 ave 137174 max 137174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137174 Ave neighs/atom = 1182.53 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 : 412045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412045 -13.781304 -13.781304 14.702251 -2.0237601 1.9811244 44.149388 -13.781304 0 412100 -13.782224 -13.782224 -1.9124091 -0.88790103 -3.4519411 -1.3973852 -13.782224 0 412200 -13.782251 -13.782251 0.012908377 -0.10271865 0.08435262 0.057091158 -13.782251 0 412300 -13.782251 -13.782251 0.12556215 0.22415938 0.073517848 0.079009213 -13.782251 0 412400 -13.782251 -13.782251 0.016410361 0.015887888 0.016839592 0.016503603 -13.782251 0 412500 -13.782251 -13.782251 0.0043503681 -0.012414164 0.0032101281 0.02225514 -13.782251 0 412600 -13.782251 -13.782251 0.018576013 0.018581052 0.014754957 0.022392031 -13.782251 0 412700 -13.782251 -13.782251 0.0099816532 0.017641589 0.022419637 -0.010116267 -13.782251 0 412800 -13.782251 -13.782251 0.0011112876 0.0012086962 0.0026988835 -0.000573717 -13.782251 0 412900 -13.782251 -13.782251 -0.00036526532 -0.00036426839 -0.0011070461 0.00037551848 -13.782251 0 413000 -13.782251 -13.782251 -1.3641196e-05 -4.0318427e-05 0.00018328301 -0.00018388817 -13.782251 0 413100 -13.782251 -13.782251 -7.0861808e-07 5.5559892e-05 1.5044667e-05 -7.2730413e-05 -13.782251 0 413106 -13.782251 -13.782251 4.8743854e-07 3.4151195e-07 6.8861224e-07 4.3219144e-07 -13.782251 0 Loop time of 21.5355 on 1 procs for 1061 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7813037291 -13.7822511745 -13.7822511745 Force two-norm initial, final = 0.146118 2.717e-08 Force max component initial, final = 0.142895 5.54973e-09 Final line search alpha, max atom move = 0.5 2.77486e-09 Iterations, force evaluations = 1061 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21 | 21 | 21 | 0.0 | 97.51 Neigh | 0.079412 | 0.079412 | 0.079412 | 0.0 | 0.37 Comm | 0.12972 | 0.12972 | 0.12972 | 0.0 | 0.60 Output | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.00 Modify | 0.0019817 | 0.0019817 | 0.0019817 | 0.0 | 0.01 Other | | 0.324 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137126 ave 137126 max 137126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137126 Ave neighs/atom = 1182.12 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 : 413106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413106 -13.773168 -13.773168 14.231915 -2.6134264 2.1179436 43.191227 -13.773168 0 413200 -13.774048 -13.774048 0.051641508 -0.043668657 0.015539703 0.18305348 -13.774048 0 413300 -13.774058 -13.774058 -0.0035126668 -0.018171015 0.025878115 -0.0182451 -13.774058 0 413400 -13.774058 -13.774058 -0.0050395412 0.043836649 -0.02586855 -0.033086723 -13.774058 0 413500 -13.774058 -13.774058 -0.0014161031 0.001899973 0.0045492179 -0.0106975 -13.774058 0 413600 -13.774058 -13.774058 -0.002473915 -0.0033305628 -0.0034054916 -0.00068569064 -13.774058 0 413700 -13.774058 -13.774058 8.1301123e-05 4.554932e-05 3.6069992e-05 0.00016228406 -13.774058 0 413800 -13.774058 -13.774058 4.5325727e-07 9.2438777e-07 3.6922339e-06 -3.2568499e-06 -13.774058 0 413812 -13.774058 -13.774058 8.7754454e-10 5.7036482e-08 -7.0176972e-08 1.5773124e-08 -13.774058 0 Loop time of 14.3571 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7731681302 -13.7740578668 -13.7740578668 Force two-norm initial, final = 0.143064 3.87958e-09 Force max component initial, final = 0.13986 8.74788e-10 Final line search alpha, max atom move = 0.5 4.37394e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.973 | 13.973 | 13.973 | 0.0 | 97.32 Neigh | 0.081764 | 0.081764 | 0.081764 | 0.0 | 0.57 Comm | 0.086892 | 0.086892 | 0.086892 | 0.0 | 0.61 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0012934 | 0.0012934 | 0.0012934 | 0.0 | 0.01 Other | | 0.2143 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137045 ave 137045 max 137045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137045 Ave neighs/atom = 1181.42 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 : 413812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413812 -13.765922 -13.765922 12.895814 -2.89177 2.0017149 39.577497 -13.765922 0 413900 -13.76666 -13.76666 -0.070817124 -0.15065533 -0.16738051 0.10558447 -13.76666 0 414000 -13.766665 -13.766665 -0.069331086 0.056259 -0.26612891 0.0018766484 -13.766665 0 414100 -13.766665 -13.766665 -0.014136462 -0.0053230023 -0.010918601 -0.026167781 -13.766665 0 414200 -13.766666 -13.766666 -0.028662739 -0.062560883 -0.055382775 0.031955443 -13.766666 0 414300 -13.766666 -13.766666 -0.036199516 -0.035837182 -0.027263435 -0.045497929 -13.766666 0 414400 -13.766666 -13.766666 3.0744334e-05 0.0002267763 0.00045451398 -0.00058905727 -13.766666 0 414500 -13.766666 -13.766666 0.00030138133 0.00019980092 0.00024688115 0.00045746192 -13.766666 0 414516 -13.766666 -13.766666 -3.2432424e-06 -1.9597351e-05 -2.1161832e-05 3.1029456e-05 -13.766666 0 Loop time of 14.4186 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7659221871 -13.7666655406 -13.7666655406 Force two-norm initial, final = 0.131209 2.06261e-07 Force max component initial, final = 0.12822 1.00524e-07 Final line search alpha, max atom move = 0.5 5.0262e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.083 | 14.083 | 14.083 | 0.0 | 97.68 Neigh | 0.032881 | 0.032881 | 0.032881 | 0.0 | 0.23 Comm | 0.084215 | 0.084215 | 0.084215 | 0.0 | 0.58 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.0013006 | 0.0013006 | 0.0013006 | 0.0 | 0.01 Other | | 0.2164 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136973 ave 136973 max 136973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136973 Ave neighs/atom = 1180.8 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 : 414516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414516 -13.759708 -13.759708 11.185322 -2.864061 1.7726173 34.647411 -13.759708 0 414600 -13.760268 -13.760268 -0.30039448 -0.36621839 -0.21850753 -0.31645753 -13.760268 0 414700 -13.760276 -13.760276 -0.12196715 -0.14557263 -0.14001877 -0.080310049 -13.760276 0 414800 -13.760277 -13.760277 -0.05731567 -0.077119321 -0.10662978 0.011802091 -13.760277 0 414900 -13.760277 -13.760277 -0.071986753 -0.048971169 -0.068920199 -0.098068892 -13.760277 0 415000 -13.760277 -13.760277 0.029252512 0.024812151 0.0069189983 0.056026387 -13.760277 0 415100 -13.760277 -13.760277 0.0067310418 0.0049903111 0.010178326 0.0050244879 -13.760277 0 415200 -13.760277 -13.760277 0.0001192851 0.00033559846 4.629714e-05 -2.4040299e-05 -13.760277 0 415222 -13.760277 -13.760277 -1.1170501e-06 -7.9738341e-06 -6.1893087e-06 1.0811993e-05 -13.760277 0 Loop time of 14.3847 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7597080982 -13.7602772441 -13.7602772441 Force two-norm initial, final = 0.114945 2.7994e-07 Force max component initial, final = 0.112298 6.54732e-08 Final line search alpha, max atom move = 0.5 3.27366e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.036 | 14.036 | 14.036 | 0.0 | 97.58 Neigh | 0.0486 | 0.0486 | 0.0486 | 0.0 | 0.34 Comm | 0.08476 | 0.08476 | 0.08476 | 0.0 | 0.59 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.0012763 | 0.0012763 | 0.0012763 | 0.0 | 0.01 Other | | 0.2138 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136943 ave 136943 max 136943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136943 Ave neighs/atom = 1180.54 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 : 415222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415222 -13.754568 -13.754568 9.2577484 -2.631924 1.4560977 28.949071 -13.754568 0 415300 -13.754964 -13.754964 0.55872563 0.41669928 -1.4665085 2.7259861 -13.754964 0 415400 -13.754969 -13.754969 0.028000884 0.073579417 0.017291481 -0.0068682448 -13.754969 0 415500 -13.754969 -13.754969 -0.019393526 -0.062732635 -0.0047875088 0.0093395664 -13.754969 0 415600 -13.754969 -13.754969 0.006214452 -0.0035514166 -0.010512769 0.032707541 -13.754969 0 415700 -13.754969 -13.754969 0.033736641 0.023362348 0.029187171 0.048660403 -13.754969 0 415800 -13.754969 -13.754969 0.016189938 0.025335896 0.021603204 0.0016307139 -13.754969 0 415900 -13.754969 -13.754969 0.0012739821 0.0029828895 0.0026077964 -0.0017687397 -13.754969 0 416000 -13.754969 -13.754969 -0.00060947968 -0.0012367737 3.7726406e-06 -0.00059543801 -13.754969 0 416100 -13.754969 -13.754969 -2.6138858e-05 -8.5066737e-05 -4.6324399e-05 5.2974562e-05 -13.754969 0 416137 -13.754969 -13.754969 0.00018702765 0.00016773718 -0.00014056027 0.00053390604 -13.754969 0 Loop time of 18.6295 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.754568232 -13.7549692771 -13.7549692771 Force two-norm initial, final = 0.0961092 1.87463e-06 Force max component initial, final = 0.093867 1.73117e-06 Final line search alpha, max atom move = 1 1.73117e-06 Iterations, force evaluations = 915 1827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.17 | 18.17 | 18.17 | 0.0 | 97.54 Neigh | 0.069186 | 0.069186 | 0.069186 | 0.0 | 0.37 Comm | 0.10937 | 0.10937 | 0.10937 | 0.0 | 0.59 Output | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.00 Modify | 0.0016286 | 0.0016286 | 0.0016286 | 0.0 | 0.01 Other | | 0.2785 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136927 ave 136927 max 136927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136927 Ave neighs/atom = 1180.41 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 : 416137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416137 -13.750496 -13.750496 7.3329169 -2.2287791 1.1688049 23.058725 -13.750496 0 416200 -13.75075 -13.75075 0.0054072103 0.04504608 0.048691087 -0.077515536 -13.75075 0 416300 -13.750753 -13.750753 -0.028235803 -0.0082400188 -0.03265215 -0.043815239 -13.750753 0 416400 -13.750753 -13.750753 -0.022579344 0.0044827423 -0.017779701 -0.054441073 -13.750753 0 416500 -13.750753 -13.750753 0.012279573 0.080951812 0.058643799 -0.10275689 -13.750753 0 416600 -13.750753 -13.750753 0.01120132 0.012096314 0.0077181653 0.01378948 -13.750753 0 416700 -13.750753 -13.750753 0.0052314616 0.0059014834 0.0068189626 0.0029739389 -13.750753 0 416800 -13.750753 -13.750753 0.0060641506 0.0073587133 0.013463045 -0.0026293069 -13.750753 0 416900 -13.750753 -13.750753 0.00093705096 0.00040586117 0.00091506757 0.0014902241 -13.750753 0 416941 -13.750753 -13.750753 -0.0003013853 -0.00048404505 -0.00075257598 0.00033246513 -13.750753 0 Loop time of 16.6032 on 1 procs for 804 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7504960898 -13.7507532112 -13.7507532112 Force two-norm initial, final = 0.0765974 3.12904e-06 Force max component initial, final = 0.0747935 2.44168e-06 Final line search alpha, max atom move = 1 2.44168e-06 Iterations, force evaluations = 804 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.231 | 16.231 | 16.231 | 0.0 | 97.76 Neigh | 0.027708 | 0.027708 | 0.027708 | 0.0 | 0.17 Comm | 0.09599 | 0.09599 | 0.09599 | 0.0 | 0.58 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.00 Modify | 0.001528 | 0.001528 | 0.001528 | 0.0 | 0.01 Other | | 0.2465 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136871 ave 136871 max 136871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136871 Ave neighs/atom = 1179.92 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 : 416941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416941 -13.747469 -13.747469 5.4380295 -1.7643181 0.89108702 17.187319 -13.747469 0 417000 -13.747609 -13.747609 -0.17323304 -0.84531275 0.086148365 0.23946527 -13.747609 0 417100 -13.747612 -13.747612 0.033661852 -0.017020158 0.13326741 -0.01526169 -13.747612 0 417200 -13.747613 -13.747613 0.065207063 -0.026213933 0.096183141 0.12565198 -13.747613 0 417300 -13.747613 -13.747613 0.0016128666 0.017940102 -0.017222196 0.0041206941 -13.747613 0 417400 -13.747613 -13.747613 -0.015643883 -0.036206523 -0.0024433551 -0.0082817717 -13.747613 0 417500 -13.747613 -13.747613 0.0021485203 -0.0026570556 0.016571324 -0.0074687077 -13.747613 0 417600 -13.747613 -13.747613 0.0031072023 0.0033930709 -0.0043191495 0.010247686 -13.747613 0 417694 -13.747613 -13.747613 -9.7584118e-07 8.1657509e-06 -1.4122496e-05 3.0292215e-06 -13.747613 0 Loop time of 15.8081 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7474688981 -13.7476132646 -13.7476132646 Force two-norm initial, final = 0.0571293 4.56733e-07 Force max component initial, final = 0.0557647 1.08006e-07 Final line search alpha, max atom move = 0.5 5.40029e-08 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.428 | 15.428 | 15.428 | 0.0 | 97.60 Neigh | 0.045549 | 0.045549 | 0.045549 | 0.0 | 0.29 Comm | 0.095266 | 0.095266 | 0.095266 | 0.0 | 0.60 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.00 Modify | 0.001399 | 0.001399 | 0.001399 | 0.0 | 0.01 Other | | 0.2373 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136895 ave 136895 max 136895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136895 Ave neighs/atom = 1180.13 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 : 417694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417694 -13.74546 -13.74546 3.6107575 -1.1693452 0.5949636 11.406654 -13.74546 0 417700 -13.745503 -13.745503 -2.1711354 -1.6546251 -1.2214712 -3.6373098 -13.745503 0 417800 -13.745524 -13.745524 0.072397993 0.38935415 -0.07183271 -0.10032746 -13.745524 0 417900 -13.745524 -13.745524 0.02210338 0.010847309 -0.020115143 0.075577974 -13.745524 0 418000 -13.745525 -13.745525 0.0016883804 -0.00088942486 0.0052336927 0.00072087354 -13.745525 0 418100 -13.745525 -13.745525 -0.0029241492 -0.0024261859 -0.0028609168 -0.0034853448 -13.745525 0 418200 -13.745525 -13.745525 -0.00022407132 -0.00026729349 -0.00011561159 -0.00028930887 -13.745525 0 418300 -13.745525 -13.745525 -5.4283231e-05 -4.4665022e-05 -6.2499853e-05 -5.5684818e-05 -13.745525 0 418400 -13.745525 -13.745525 2.9877683e-07 7.4219387e-07 1.1031541e-06 -9.4901753e-07 -13.745525 0 418405 -13.745525 -13.745525 4.4117159e-08 -2.1598966e-06 1.9545486e-06 3.3769945e-07 -13.745525 0 Loop time of 14.3791 on 1 procs for 711 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7454601314 -13.7455245129 -13.7455245129 Force two-norm initial, final = 0.0379143 2.09186e-08 Force max component initial, final = 0.0370171 7.01044e-09 Final line search alpha, max atom move = 0.5 3.50522e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.594 | 13.594 | 13.594 | 0.0 | 94.54 Neigh | 0.012513 | 0.012513 | 0.012513 | 0.0 | 0.09 Comm | 0.10081 | 0.10081 | 0.10081 | 0.0 | 0.70 Output | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.00 Modify | 0.42104 | 0.42104 | 0.42104 | 0.0 | 2.93 Other | | 0.2499 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136887 ave 136887 max 136887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136887 Ave neighs/atom = 1180.06 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418405 -13.744448 -13.744448 1.7955935 -0.60558223 0.28007451 5.7122883 -13.744448 0 418500 -13.744464 -13.744464 0.019092647 -0.053809055 -0.018072228 0.12915922 -13.744464 0 418600 -13.744464 -13.744464 -0.011197182 0.0080987784 -0.03934554 -0.0023447837 -13.744464 0 418700 -13.744464 -13.744464 0.011817967 0.0024895527 0.0093324232 0.023631925 -13.744464 0 418800 -13.744464 -13.744464 0.0037438829 0.0072032117 0.0074298913 -0.0034014545 -13.744464 0 418900 -13.744464 -13.744464 0.00039834425 0.00026967649 -0.00080441133 0.0017297676 -13.744464 0 419000 -13.744464 -13.744464 -0.00074233758 -0.00050027959 -1.6273354e-05 -0.0017104598 -13.744464 0 419100 -13.744464 -13.744464 6.9505814e-05 6.2512336e-05 9.7401525e-05 4.8603582e-05 -13.744464 0 419111 -13.744464 -13.744464 -5.6298712e-08 -4.9297779e-07 4.9135753e-07 -1.6727588e-07 -13.744464 0 Loop time of 12.1948 on 1 procs for 706 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7444478652 -13.7444644026 -13.7444644026 Force two-norm initial, final = 0.0189945 6.68084e-08 Force max component initial, final = 0.0185403 1.18745e-08 Final line search alpha, max atom move = 0.5 5.93725e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.933 | 11.933 | 11.933 | 0.0 | 97.85 Neigh | 0.01351 | 0.01351 | 0.01351 | 0.0 | 0.11 Comm | 0.066822 | 0.066822 | 0.066822 | 0.0 | 0.55 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.01 Other | | 0.1802 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136807 ave 136807 max 136807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136807 Ave neighs/atom = 1179.37 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419111 -13.744421 -13.744421 0.084341294 0.0034617754 0.011012909 0.2385492 -13.744421 0 419200 -13.744421 -13.744421 0.0025809813 0.0048421022 0.003404888 -0.00050404629 -13.744421 0 419300 -13.744421 -13.744421 0.00053249036 0.0011446635 0.00038695655 6.5851012e-05 -13.744421 0 419400 -13.744421 -13.744421 0.001012796 0.0015109735 0.00075929471 0.00076811966 -13.744421 0 419500 -13.744421 -13.744421 0.00012751452 0.00019260841 8.0496018e-05 0.00010943913 -13.744421 0 419600 -13.744421 -13.744421 -6.9753086e-06 -1.1200611e-05 -1.8265633e-07 -9.5426581e-06 -13.744421 0 419700 -13.744421 -13.744421 3.8376196e-07 8.4061609e-07 -5.0241505e-07 8.1308483e-07 -13.744421 0 419800 -13.744421 -13.744421 -2.8670886e-09 -1.2924608e-08 1.5965328e-08 -1.1641987e-08 -13.744421 0 419900 -13.744421 -13.744421 -3.2976161e-09 1.1791977e-08 1.0562024e-08 -3.2246849e-08 -13.744421 0 419989 -13.744421 -13.744421 4.905548e-10 3.7638655e-10 4.0388387e-10 6.9139397e-10 -13.744421 0 Loop time of 14.8682 on 1 procs for 878 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 = -13.744420965 -13.7444209935 -13.7444209935 Force two-norm initial, final = 0.000788499 2.99407e-12 Force max component initial, final = 0.000774313 2.24421e-12 Final line search alpha, max atom move = 1 2.24421e-12 Iterations, force evaluations = 878 1753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.565 | 14.565 | 14.565 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081166 | 0.081166 | 0.081166 | 0.0 | 0.55 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0011263 | 0.0011263 | 0.0011263 | 0.0 | 0.01 Other | | 0.2205 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136753 ave 136753 max 136753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136753 Ave neighs/atom = 1178.91 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419989 -13.74538 -13.74538 -1.5781169 0.58314776 -0.24906403 -5.0684344 -13.74538 0 420000 -13.745391 -13.745391 1.6860694 2.134937 1.2604102 1.662861 -13.745391 0 420100 -13.745393 -13.745393 -0.14526101 -0.14640766 -0.091113628 -0.19826175 -13.745393 0 420200 -13.745393 -13.745393 0.075569752 -0.019159544 0.08051795 0.16535085 -13.745393 0 420300 -13.745393 -13.745393 -0.0070412566 -0.0034204597 0.013310139 -0.031013449 -13.745393 0 420400 -13.745393 -13.745393 0.0063835241 -0.028343078 0.015621845 0.031871805 -13.745393 0 420500 -13.745393 -13.745393 0.0064883723 0.0041325463 0.0085284232 0.0068041474 -13.745393 0 420600 -13.745393 -13.745393 0.00083507839 0.0017555986 0.00012211061 0.00062752592 -13.745393 0 420695 -13.745393 -13.745393 -1.5281425e-07 3.8578421e-07 2.3329438e-06 -3.1771708e-06 -13.745393 0 Loop time of 12.0744 on 1 procs for 706 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7453798357 -13.7453934687 -13.7453934687 Force two-norm initial, final = 0.0168731 2.11646e-07 Force max component initial, final = 0.0164518 4.70544e-08 Final line search alpha, max atom move = 0.5 2.35272e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.814 | 11.814 | 11.814 | 0.0 | 97.84 Neigh | 0.013732 | 0.013732 | 0.013732 | 0.0 | 0.11 Comm | 0.066572 | 0.066572 | 0.066572 | 0.0 | 0.55 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.01 Other | | 0.1789 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136745 ave 136745 max 136745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136745 Ave neighs/atom = 1178.84 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 : 420695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420695 -13.747337 -13.747337 -3.2578993 1.0993795 -0.54544081 -10.327636 -13.747337 0 420700 -13.747375 -13.747375 1.6531413 2.1979383 4.383507 -1.6220215 -13.747375 0 420800 -13.747393 -13.747393 0.013632098 0.07750768 0.0036121342 -0.04022352 -13.747393 0 420900 -13.747393 -13.747393 0.030826478 0.071014177 -0.007507516 0.028972771 -13.747393 0 421000 -13.747394 -13.747394 0.019326831 0.05281742 0.022929724 -0.017766651 -13.747394 0 421100 -13.747394 -13.747394 -0.017140968 -0.023814863 -0.0092119928 -0.018396047 -13.747394 0 421200 -13.747394 -13.747394 0.0010941695 0.0016904143 0.0015226668 6.9427409e-05 -13.747394 0 421300 -13.747394 -13.747394 -4.1132967e-06 -1.3539288e-05 -9.2145535e-06 1.0413952e-05 -13.747394 0 421386 -13.747394 -13.747394 -4.0327517e-06 1.942905e-07 1.9469664e-06 -1.4239512e-05 -13.747394 0 Loop time of 12.0695 on 1 procs for 691 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 = -13.7473370167 -13.7473939092 -13.7473939092 Force two-norm initial, final = 0.0343457 4.66964e-08 Force max component initial, final = 0.0335206 4.62174e-08 Final line search alpha, max atom move = 1 4.62174e-08 Iterations, force evaluations = 691 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.803 | 11.803 | 11.803 | 0.0 | 97.79 Neigh | 0.023701 | 0.023701 | 0.023701 | 0.0 | 0.20 Comm | 0.065592 | 0.065592 | 0.065592 | 0.0 | 0.54 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.01 Other | | 0.1765 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136777 ave 136777 max 136777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136777 Ave neighs/atom = 1179.11 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 : 421386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421386 -13.750315 -13.750315 -4.9020177 1.5531477 -0.80986697 -15.449334 -13.750315 0 421400 -13.750419 -13.750419 -0.34208027 0.23665111 -0.18308651 -1.0798054 -13.750419 0 421500 -13.750443 -13.750443 -0.057368676 -0.19098445 0.026497622 -0.0076192043 -13.750443 0 421600 -13.750444 -13.750444 -0.11054635 -0.26841126 -0.075098382 0.011870578 -13.750444 0 421700 -13.750444 -13.750444 0.0031229292 0.0046863591 -0.0050853168 0.0097677452 -13.750444 0 421800 -13.750444 -13.750444 0.0040602198 0.0054086862 0.0028167606 0.0039552126 -13.750444 0 421900 -13.750444 -13.750444 -0.00089991812 -0.00095853911 0.00015466866 -0.0018958839 -13.750444 0 422000 -13.750444 -13.750444 -0.00029400578 0.00021753951 -0.0024413365 0.0013417796 -13.750444 0 422100 -13.750444 -13.750444 -1.8858784e-05 -4.7058208e-05 3.9789943e-06 -1.3497138e-05 -13.750444 0 422200 -13.750444 -13.750444 -1.3476833e-06 -9.0824552e-06 2.4662664e-06 2.5731391e-06 -13.750444 0 422300 -13.750444 -13.750444 3.1078299e-07 1.0766721e-07 5.0782986e-07 3.1685191e-07 -13.750444 0 422400 -13.750444 -13.750444 -8.3844255e-09 2.1537415e-07 -1.8831748e-07 -5.2209951e-08 -13.750444 0 422500 -13.750444 -13.750444 -1.3334949e-08 -1.8963295e-08 -1.6767321e-08 -4.2742307e-09 -13.750444 0 422586 -13.750444 -13.750444 -8.6667439e-11 -1.0876454e-09 3.9415176e-10 4.3349136e-10 -13.750444 0 Loop time of 21.7 on 1 procs for 1200 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 = -13.7503145644 -13.7504438084 -13.7504438084 Force two-norm initial, final = 0.0513409 4.38913e-12 Force max component initial, final = 0.0501373 3.52889e-12 Final line search alpha, max atom move = 1 3.52889e-12 Iterations, force evaluations = 1200 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.23 | 21.23 | 21.23 | 0.0 | 97.84 Neigh | 0.032611 | 0.032611 | 0.032611 | 0.0 | 0.15 Comm | 0.11619 | 0.11619 | 0.11619 | 0.0 | 0.54 Output | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.00 Modify | 0.0015769 | 0.0015769 | 0.0015769 | 0.0 | 0.01 Other | | 0.3188 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136737 ave 136737 max 136737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136737 Ave neighs/atom = 1178.77 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 : 422586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422586 -13.754338 -13.754338 -6.4566381 1.977865 -1.0289301 -20.318849 -13.754338 0 422600 -13.754524 -13.754524 -0.29530653 1.2285837 0.6457863 -2.7602895 -13.754524 0 422700 -13.754558 -13.754558 0.32898362 -0.44648235 0.16049902 1.2729342 -13.754558 0 422800 -13.754564 -13.754564 0.096580666 0.61733545 -0.060982351 -0.2666111 -13.754564 0 422900 -13.754566 -13.754566 0.088772704 -0.13361913 0.16599714 0.2339401 -13.754566 0 423000 -13.754567 -13.754567 -0.055158611 -0.081851915 -0.092546757 0.0089228397 -13.754567 0 423100 -13.754567 -13.754567 -0.010577054 -0.0087517052 -0.016289829 -0.0066896285 -13.754567 0 423200 -13.754567 -13.754567 -0.01772435 -0.020507756 -0.025505227 -0.0071600676 -13.754567 0 423300 -13.754567 -13.754567 -0.0023636506 -0.0034665597 -0.0010764994 -0.0025478928 -13.754567 0 423400 -13.754567 -13.754567 0.0027542849 0.0051246806 0.0018202468 0.0013179274 -13.754567 0 423500 -13.754567 -13.754567 -3.2216994e-06 -4.3247353e-06 -1.5589081e-05 1.0248718e-05 -13.754567 0 423504 -13.754567 -13.754567 -1.5365146e-06 -4.1119019e-06 -4.2383423e-07 -7.3807718e-08 -13.754567 0 Loop time of 16.6394 on 1 procs for 918 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7543384249 -13.7545674677 -13.7545674677 Force two-norm initial, final = 0.0675009 1.51002e-08 Force max component initial, final = 0.0659263 1.33373e-08 Final line search alpha, max atom move = 0.5 6.66867e-09 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.213 | 16.213 | 16.213 | 0.0 | 97.43 Neigh | 0.091099 | 0.091099 | 0.091099 | 0.0 | 0.55 Comm | 0.092907 | 0.092907 | 0.092907 | 0.0 | 0.56 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.00 Modify | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 0.01 Other | | 0.2413 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136817 ave 136817 max 136817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136817 Ave neighs/atom = 1179.46 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 : 423504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423504 -13.759427 -13.759427 -7.9987735 2.2304151 -1.2470002 -24.979735 -13.759427 0 423600 -13.759781 -13.759781 0.08177856 0.053523638 0.079159389 0.11265265 -13.759781 0 423700 -13.759781 -13.759781 -0.027255606 -0.017105578 -0.015895848 -0.048765392 -13.759781 0 423800 -13.759781 -13.759781 0.056827147 0.051867231 0.057266569 0.061347642 -13.759781 0 423900 -13.759781 -13.759781 -0.0047727055 -0.0032811256 -0.010088955 -0.00094803588 -13.759781 0 424000 -13.759781 -13.759781 0.0017575264 0.0029095641 0.00093099317 0.0014320219 -13.759781 0 424100 -13.759781 -13.759781 -0.0011259562 -0.00055077486 -0.0013565809 -0.0014705127 -13.759781 0 424200 -13.759781 -13.759781 0.0005707976 0.00042433526 0.00030303426 0.00098502328 -13.759781 0 424300 -13.759781 -13.759781 2.1070953e-05 -0.00017364619 0.00025282891 -1.5969863e-05 -13.759781 0 424400 -13.759781 -13.759781 0.00015985637 0.00051219298 -0.00012872618 9.610231e-05 -13.759781 0 424500 -13.759781 -13.759781 -2.1078529e-05 1.0261814e-05 -9.1433972e-05 1.7936571e-05 -13.759781 0 424559 -13.759781 -13.759781 -7.1257159e-08 3.613552e-07 -5.9189077e-07 1.6764093e-08 -13.759781 0 Loop time of 19.1423 on 1 procs for 1055 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7594268983 -13.7597812703 -13.7597812703 Force two-norm initial, final = 0.0829222 8.53516e-09 Force max component initial, final = 0.0810267 1.91933e-09 Final line search alpha, max atom move = 0.5 9.59665e-10 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.677 | 18.677 | 18.677 | 0.0 | 97.57 Neigh | 0.079772 | 0.079772 | 0.079772 | 0.0 | 0.42 Comm | 0.10483 | 0.10483 | 0.10483 | 0.0 | 0.55 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0016825 | 0.0016825 | 0.0016825 | 0.0 | 0.01 Other | | 0.2783 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136881 ave 136881 max 136881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136881 Ave neighs/atom = 1180.01 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424559 -13.765579 -13.765579 -9.4882065 2.3634275 -1.498421 -29.329626 -13.765579 0 424600 -13.766048 -13.766048 1.4213514 0.96422053 2.2265907 1.0732429 -13.766048 0 424700 -13.766078 -13.766078 0.020223 0.14971082 -0.077150532 -0.011891286 -13.766078 0 424800 -13.766078 -13.766078 -0.075277201 -0.069960733 -0.1167476 -0.039123273 -13.766078 0 424900 -13.766078 -13.766078 -0.039695926 0.028953854 -0.025747658 -0.12229398 -13.766078 0 425000 -13.766078 -13.766078 4.2121274e-06 -7.7041889e-06 1.7534671e-05 2.8059001e-06 -13.766078 0 425100 -13.766078 -13.766078 1.6977288e-08 8.5534886e-08 -3.473011e-08 1.2708737e-10 -13.766078 0 425104 -13.766078 -13.766078 -2.0032954e-09 5.832105e-08 -5.4043264e-08 -1.0287672e-08 -13.766078 0 Loop time of 10.0718 on 1 procs for 545 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7655792271 -13.7660782502 -13.7660782502 Force two-norm initial, final = 0.0972917 2.61789e-10 Force max component initial, final = 0.0951041 1.89025e-10 Final line search alpha, max atom move = 1 1.89025e-10 Iterations, force evaluations = 545 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7723 | 9.7723 | 9.7723 | 0.0 | 97.03 Neigh | 0.093039 | 0.093039 | 0.093039 | 0.0 | 0.92 Comm | 0.057976 | 0.057976 | 0.057976 | 0.0 | 0.58 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.01 Other | | 0.1476 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136953 ave 136953 max 136953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136953 Ave neighs/atom = 1180.63 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 : 425104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425104 -13.772741 -13.772741 -10.787916 2.3252119 -1.6505473 -33.038414 -13.772741 0 425200 -13.773383 -13.773383 -0.11274019 0.96317578 0.021496627 -1.322893 -13.773383 0 425300 -13.773389 -13.773389 -0.0428762 -0.1530054 -0.029832957 0.054209753 -13.773389 0 425400 -13.773389 -13.773389 -0.0072861551 -0.013120916 -0.0082080868 -0.00052946216 -13.773389 0 425500 -13.773389 -13.773389 -0.010322827 -0.013868472 -0.013843908 -0.0032561022 -13.773389 0 425600 -13.773389 -13.773389 0.00052840772 -0.0016098343 -0.0011405625 0.00433562 -13.773389 0 425611 -13.773389 -13.773389 0.00019924923 -0.00053615847 -0.00033369741 0.0014676036 -13.773389 0 Loop time of 9.3771 on 1 procs for 507 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 = -13.7727414586 -13.7733890277 -13.7733890277 Force two-norm initial, final = 0.109505 6.08197e-06 Force max component initial, final = 0.107087 4.75707e-06 Final line search alpha, max atom move = 1 4.75707e-06 Iterations, force evaluations = 507 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1277 | 9.1277 | 9.1277 | 0.0 | 97.34 Neigh | 0.058608 | 0.058608 | 0.058608 | 0.0 | 0.63 Comm | 0.05287 | 0.05287 | 0.05287 | 0.0 | 0.56 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.01 Other | | 0.1371 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137019 ave 137019 max 137019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137019 Ave neighs/atom = 1181.2 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 : 425611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425611 -13.780752 -13.780752 -11.757899 2.138983 -1.7231608 -35.689519 -13.780752 0 425700 -13.781515 -13.781515 -0.079533365 -1.7212925 0.88533708 0.59735535 -13.781515 0 425800 -13.781524 -13.781524 0.0122052 0.0071973685 0.049150924 -0.019732692 -13.781524 0 425900 -13.781524 -13.781524 0.0067749815 -0.0010930356 0.0016933699 0.01972461 -13.781524 0 426000 -13.781524 -13.781524 -0.000277906 0.00322986 0.0039614818 -0.0080250598 -13.781524 0 426100 -13.781524 -13.781524 0.0070607626 -0.0044333957 -0.0016596374 0.027275321 -13.781524 0 426200 -13.781524 -13.781524 -0.00027544018 -2.4453851e-05 0.00013747891 -0.0009393456 -13.781524 0 426300 -13.781524 -13.781524 8.4999874e-05 5.9092792e-05 6.3882824e-05 0.00013202401 -13.781524 0 426400 -13.781524 -13.781524 -6.6535782e-06 -7.9102075e-06 -2.3761231e-05 1.1710704e-05 -13.781524 0 426500 -13.781524 -13.781524 -6.8341176e-06 -2.6308057e-05 5.3048728e-06 5.0083093e-07 -13.781524 0 426600 -13.781524 -13.781524 -2.312229e-06 -6.8424289e-06 2.2529828e-06 -2.347241e-06 -13.781524 0 426700 -13.781524 -13.781524 -3.7245615e-07 -1.6111929e-07 -3.3699543e-07 -6.1925374e-07 -13.781524 0 426800 -13.781524 -13.781524 1.6954582e-07 2.3856533e-07 7.2583645e-08 1.974885e-07 -13.781524 0 426900 -13.781524 -13.781524 -1.6326521e-08 -1.4703536e-08 -1.6091833e-08 -1.8184194e-08 -13.781524 0 427000 -13.781524 -13.781524 1.2145263e-08 6.7530608e-09 1.8545962e-08 1.1136765e-08 -13.781524 0 427011 -13.781524 -13.781524 6.186441e-09 8.3554652e-09 1.455115e-09 8.7487429e-09 -13.781524 0 Loop time of 25.8858 on 1 procs for 1400 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7807515263 -13.7815243072 -13.7815243072 Force two-norm initial, final = 0.118207 4.23402e-11 Force max component initial, final = 0.115629 2.83458e-11 Final line search alpha, max atom move = 1 2.83458e-11 Iterations, force evaluations = 1400 2795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.283 | 25.283 | 25.283 | 0.0 | 97.67 Neigh | 0.077911 | 0.077911 | 0.077911 | 0.0 | 0.30 Comm | 0.14248 | 0.14248 | 0.14248 | 0.0 | 0.55 Output | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.00 Modify | 0.0017838 | 0.0017838 | 0.0017838 | 0.0 | 0.01 Other | | 0.3797 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137088 ave 137088 max 137088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137088 Ave neighs/atom = 1181.79 Neighbor list builds = 37 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427011 -13.78926 -13.78926 -12.1962 1.667187 -1.6320994 -36.623689 -13.78926 0 427100 -13.79008 -13.79008 -0.3990378 -1.6616513 -2.3981886 2.8627266 -13.79008 0 427200 -13.790091 -13.790091 0.022772428 0.087554607 -0.071939563 0.05270224 -13.790091 0 427300 -13.790091 -13.790091 0.0089969974 0.085322063 0.0017115163 -0.060042587 -13.790091 0 427400 -13.790091 -13.790091 0.0052353999 -0.00031649059 0.0011218561 0.014900834 -13.790091 0 427500 -13.790091 -13.790091 9.6677892e-05 0.0014186099 0.0011828869 -0.002311463 -13.790091 0 427600 -13.790091 -13.790091 -0.0011560815 -0.0019807023 -0.0017838102 0.00029626804 -13.790091 0 427700 -13.790091 -13.790091 0.0015206844 0.0017368373 0.0015801056 0.0012451105 -13.790091 0 427800 -13.790091 -13.790091 0.0002276263 0.00019058343 5.0961916e-05 0.00044133356 -13.790091 0 427900 -13.790091 -13.790091 6.7445078e-06 4.7462826e-05 5.6494238e-06 -3.2878726e-05 -13.790091 0 428000 -13.790091 -13.790091 -1.152112e-07 -2.2870501e-07 -5.8918749e-08 -5.8009852e-08 -13.790091 0 428100 -13.790091 -13.790091 -7.3112959e-11 -2.0645934e-09 1.2112483e-09 6.3400626e-10 -13.790091 0 Loop time of 20.1702 on 1 procs for 1089 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 = -13.789260199 -13.7900906979 -13.7900906979 Force two-norm initial, final = 0.121195 8.2494e-12 Force max component initial, final = 0.118599 6.68175e-12 Final line search alpha, max atom move = 1 6.68175e-12 Iterations, force evaluations = 1089 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.658 | 19.658 | 19.658 | 0.0 | 97.46 Neigh | 0.10434 | 0.10434 | 0.10434 | 0.0 | 0.52 Comm | 0.11218 | 0.11218 | 0.11218 | 0.0 | 0.56 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.0013275 | 0.0013275 | 0.0013275 | 0.0 | 0.01 Other | | 0.2944 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137174 ave 137174 max 137174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137174 Ave neighs/atom = 1182.53 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 : 428100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428100 -13.797631 -13.797631 -11.795904 0.80700714 -1.3059538 -34.888766 -13.797631 0 428200 -13.79839 -13.79839 -0.086255432 -0.1106719 -0.015509484 -0.13258491 -13.79839 0 428300 -13.798393 -13.798393 -0.01130965 -0.077732141 -0.0302437 0.07404689 -13.798393 0 428400 -13.798393 -13.798393 0.0096555534 -0.0044946585 0.011374657 0.022086662 -13.798393 0 428500 -13.798393 -13.798393 8.6422904e-05 -0.0011497617 -0.0033708571 0.0047798875 -13.798393 0 428600 -13.798393 -13.798393 -0.00051420477 0.00019853665 0.0045962521 -0.0063374031 -13.798393 0 428700 -13.798393 -13.798393 -3.9807597e-05 0.00015416178 -0.00022314237 -5.0442196e-05 -13.798393 0 428800 -13.798393 -13.798393 1.2365267e-06 8.29957e-07 1.7728445e-07 2.7023386e-06 -13.798393 0 428811 -13.798393 -13.798393 -5.3842498e-09 1.7293292e-06 -1.4385537e-06 -3.0692824e-07 -13.798393 0 Loop time of 13.22 on 1 procs for 711 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.797630839 -13.7983928865 -13.7983928865 Force two-norm initial, final = 0.115337 1.00795e-08 Force max component initial, final = 0.112926 5.59417e-09 Final line search alpha, max atom move = 0.5 2.79709e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.866 | 12.866 | 12.866 | 0.0 | 97.32 Neigh | 0.086818 | 0.086818 | 0.086818 | 0.0 | 0.66 Comm | 0.07343 | 0.07343 | 0.07343 | 0.0 | 0.56 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.01 Other | | 0.1923 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137278 ave 137278 max 137278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137278 Ave neighs/atom = 1183.43 Neighbor list builds = 40 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428811 -13.804854 -13.804854 -9.9781069 -0.19379306 -0.56937226 -29.171156 -13.804854 0 428900 -13.805383 -13.805383 -0.1138145 -0.10870643 -0.10404528 -0.1286918 -13.805383 0 429000 -13.805387 -13.805387 -0.00076126134 0.0096872483 0.0045515283 -0.016522561 -13.805387 0 429100 -13.805388 -13.805388 0.0071644125 0.0038136969 0.0061549178 0.011524623 -13.805388 0 429200 -13.805388 -13.805388 -0.00090423111 0.00063428793 1.5200401e-05 -0.0033621817 -13.805388 0 429300 -13.805388 -13.805388 -0.00027066178 0.00022188736 -0.00049385457 -0.00054001812 -13.805388 0 429400 -13.805388 -13.805388 -0.00073318494 -0.0016135662 0.00034353239 -0.00092952101 -13.805388 0 429500 -13.805388 -13.805388 -0.0021743946 -0.0015324318 -0.0026941037 -0.0022966482 -13.805388 0 429600 -13.805388 -13.805388 0.000213441 0.00025939382 0.0001091632 0.00027176598 -13.805388 0 429700 -13.805388 -13.805388 -2.03391e-06 -5.0981753e-06 2.1057865e-06 -3.1093413e-06 -13.805388 0 429719 -13.805388 -13.805388 -7.7676266e-08 -2.4141132e-07 8.5333754e-09 -1.5085902e-10 -13.805388 0 Loop time of 16.6341 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.8048538236 -13.8053875219 -13.8053875219 Force two-norm initial, final = 0.0963785 9.16844e-10 Force max component initial, final = 0.0943774 7.80671e-10 Final line search alpha, max atom move = 0.5 3.90335e-10 Iterations, force evaluations = 908 1811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.241 | 16.241 | 16.241 | 0.0 | 97.64 Neigh | 0.060305 | 0.060305 | 0.060305 | 0.0 | 0.36 Comm | 0.09004 | 0.09004 | 0.09004 | 0.0 | 0.54 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.01 Other | | 0.2408 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137342 ave 137342 max 137342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137342 Ave neighs/atom = 1183.98 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 : 429719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429719 -13.809641 -13.809641 -6.5821674 -1.4621412 0.60437494 -18.888736 -13.809641 0 429800 -13.809857 -13.809857 0.22242809 0.312808 0.37931941 -0.024843133 -13.809857 0 429900 -13.809859 -13.809859 -0.068167131 -0.065943371 -0.036550902 -0.10200712 -13.809859 0 430000 -13.809859 -13.809859 -0.00089952813 -0.0022411997 -0.0018317827 0.0013743981 -13.809859 0 430100 -13.809859 -13.809859 -0.0015956508 0.0020229251 -0.0024612114 -0.004348666 -13.809859 0 430200 -13.809859 -13.809859 0.0018771031 0.0030014595 0.00079036595 0.0018394839 -13.809859 0 430300 -13.809859 -13.809859 -0.0010243107 -0.0014622985 -0.00073044253 -0.0008801912 -13.809859 0 430400 -13.809859 -13.809859 0.0001527798 -0.00022177188 0.00055845467 0.00012165662 -13.809859 0 430500 -13.809859 -13.809859 -3.2084719e-06 -2.0953321e-05 2.3218467e-05 -1.1890561e-05 -13.809859 0 430600 -13.809859 -13.809859 -3.9852831e-08 -3.2361418e-08 3.2909581e-08 -1.2010666e-07 -13.809859 0 430654 -13.809859 -13.809859 1.7451571e-09 1.2141896e-09 3.0239238e-09 9.9735786e-10 -13.809859 0 Loop time of 16.8637 on 1 procs for 935 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8096413899 -13.8098594639 -13.8098594639 Force two-norm initial, final = 0.0625978 1.39042e-11 Force max component initial, final = 0.0610887 9.77753e-12 Final line search alpha, max atom move = 1 9.77753e-12 Iterations, force evaluations = 935 1867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.482 | 16.482 | 16.482 | 0.0 | 97.74 Neigh | 0.044314 | 0.044314 | 0.044314 | 0.0 | 0.26 Comm | 0.090729 | 0.090729 | 0.090729 | 0.0 | 0.54 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.0011604 | 0.0011604 | 0.0011604 | 0.0 | 0.01 Other | | 0.2451 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137302 ave 137302 max 137302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137302 Ave neighs/atom = 1183.64 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 : 430654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430654 -13.810898 -13.810898 -1.6517725 -2.6638366 2.1204521 -4.411933 -13.810898 0 430700 -13.810909 -13.810909 -0.0048154571 0.10403402 -0.017410109 -0.10107028 -13.810909 0 430800 -13.81091 -13.81091 0.0062324594 0.018984558 -0.036136144 0.035848964 -13.81091 0 430900 -13.81091 -13.81091 -0.0037152011 -0.045283003 -0.0045394602 0.03867686 -13.81091 0 431000 -13.81091 -13.81091 0.0015781648 0.00021663446 -0.0043112327 0.0088290927 -13.81091 0 431100 -13.81091 -13.81091 -0.0012859855 -0.00057558696 -0.0034273506 0.00014498116 -13.81091 0 431200 -13.81091 -13.81091 0.0010339591 0.00070004533 0.0016134075 0.00078842429 -13.81091 0 431300 -13.81091 -13.81091 -0.00025054832 -0.00029478467 -0.00039277098 -6.4089297e-05 -13.81091 0 431358 -13.81091 -13.81091 -1.089263e-05 -2.0448178e-05 -1.3345036e-06 -1.0895207e-05 -13.81091 0 Loop time of 12.8096 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8108978658 -13.8109097146 -13.8109097146 Force two-norm initial, final = 0.0182671 8.55622e-08 Force max component initial, final = 0.0142656 6.61164e-08 Final line search alpha, max atom move = 0.5 3.30582e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.539 | 12.539 | 12.539 | 0.0 | 97.89 Neigh | 0.013553 | 0.013553 | 0.013553 | 0.0 | 0.11 Comm | 0.068189 | 0.068189 | 0.068189 | 0.0 | 0.53 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.01 Other | | 0.1874 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137302 ave 137302 max 137302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137302 Ave neighs/atom = 1183.64 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431358 -13.808417 -13.808417 3.686557 -3.6966243 3.6502857 11.10601 -13.808417 0 431400 -13.808486 -13.808486 -0.0033597205 0.03522693 0.020973106 -0.066279198 -13.808486 0 431500 -13.808488 -13.808488 0.05979451 -0.069447029 0.056728165 0.19210239 -13.808488 0 431600 -13.808488 -13.808488 0.038351014 0.032702224 0.08258947 -0.00023865065 -13.808488 0 431700 -13.808488 -13.808488 0.033683342 0.10519311 -0.055791416 0.051648334 -13.808488 0 431800 -13.808488 -13.808488 0.0004774518 0.00033607956 0.00067617255 0.00042010329 -13.808488 0 431900 -13.808488 -13.808488 -2.6243996e-05 -1.7120425e-05 -8.0407886e-05 1.8796323e-05 -13.808488 0 432000 -13.808488 -13.808488 -3.5636518e-07 3.0721579e-07 -5.6600482e-07 -8.1030649e-07 -13.808488 0 432100 -13.808488 -13.808488 -2.4434062e-09 -8.1824297e-09 -2.4321805e-08 2.5174016e-08 -13.808488 0 432200 -13.808488 -13.808488 2.3545458e-09 3.8359347e-09 7.5442991e-09 -4.3165966e-09 -13.808488 0 432300 -13.808488 -13.808488 -7.9035242e-10 -2.018099e-09 -5.2742159e-09 4.9212576e-09 -13.808488 0 432322 -13.808488 -13.808488 -5.1355585e-10 -5.4962718e-10 -5.7166644e-10 -4.1937393e-10 -13.808488 0 Loop time of 17.4562 on 1 procs for 964 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 = -13.8084168879 -13.8084880902 -13.8084880902 Force two-norm initial, final = 0.0403548 3.18954e-12 Force max component initial, final = 0.0359083 1.84839e-12 Final line search alpha, max atom move = 1 1.84839e-12 Iterations, force evaluations = 964 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.088 | 17.088 | 17.088 | 0.0 | 97.89 Neigh | 0.01638 | 0.01638 | 0.01638 | 0.0 | 0.09 Comm | 0.093976 | 0.093976 | 0.093976 | 0.0 | 0.54 Output | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.00 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.01 Other | | 0.2567 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137278 ave 137278 max 137278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137278 Ave neighs/atom = 1183.43 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 : 432322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432322 -13.803101 -13.803101 8.1361523 -4.3267732 4.7053132 24.029917 -13.803101 0 432400 -13.803408 -13.803408 -0.023757969 -0.014425035 -0.019030201 -0.037818672 -13.803408 0 432500 -13.803412 -13.803412 -0.069900483 -0.088725883 -0.029036061 -0.091939506 -13.803412 0 432600 -13.803412 -13.803412 0.05378984 0.079368427 0.030881145 0.051119947 -13.803412 0 432700 -13.803412 -13.803412 0.016248871 0.01099564 0.026129263 0.011621711 -13.803412 0 432800 -13.803412 -13.803412 -0.017207699 0.00052038758 -0.033466205 -0.018677279 -13.803412 0 432900 -13.803412 -13.803412 0.00039219465 -0.00015123443 0.00041996432 0.00090785406 -13.803412 0 433000 -13.803412 -13.803412 -2.0009945e-05 -3.4463279e-05 9.7936517e-05 -0.00012350307 -13.803412 0 433025 -13.803412 -13.803412 3.5084325e-07 -1.1831285e-05 1.3391602e-05 -5.0778734e-07 -13.803412 0 Loop time of 13.0421 on 1 procs for 703 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8031011448 -13.803412183 -13.803412183 Force two-norm initial, final = 0.0820237 1.11266e-07 Force max component initial, final = 0.0777034 4.33102e-08 Final line search alpha, max atom move = 0.5 2.16551e-08 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.732 | 12.732 | 12.732 | 0.0 | 97.62 Neigh | 0.048241 | 0.048241 | 0.048241 | 0.0 | 0.37 Comm | 0.071334 | 0.071334 | 0.071334 | 0.0 | 0.55 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.01 Other | | 0.1893 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137358 ave 137358 max 137358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137358 Ave neighs/atom = 1184.12 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 : 433025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433025 -13.796342 -13.796342 10.749076 -4.6839615 5.1325038 31.798687 -13.796342 0 433100 -13.796854 -13.796854 -0.3805117 -0.60968966 -0.29676068 -0.23508477 -13.796854 0 433200 -13.796863 -13.796863 -0.16773715 -0.34002722 -0.2417709 0.078586657 -13.796863 0 433300 -13.796864 -13.796864 -0.023211647 -0.0014294434 0.2543247 -0.32253019 -13.796864 0 433400 -13.796866 -13.796866 0.023395302 0.27291062 -0.28785319 0.085128478 -13.796866 0 433500 -13.796867 -13.796867 0.010757898 0.009604547 -0.030683236 0.053352384 -13.796867 0 433600 -13.796867 -13.796867 -0.0027115924 -0.0018728108 -0.0047416356 -0.0015203309 -13.796867 0 433700 -13.796867 -13.796867 -6.1381518e-05 0.0013869411 -0.0012305545 -0.00034053122 -13.796867 0 433800 -13.796867 -13.796867 2.468941e-05 2.8179769e-05 3.1371376e-05 1.4517085e-05 -13.796867 0 433900 -13.796867 -13.796867 -2.111921e-07 -3.6056596e-08 -3.8131086e-07 -2.1620884e-07 -13.796867 0 434000 -13.796867 -13.796867 1.2053032e-09 -2.0659797e-10 2.1322074e-09 1.6903003e-09 -13.796867 0 434028 -13.796867 -13.796867 -1.4176325e-10 -1.4506996e-10 -2.2421255e-10 -5.6007245e-11 -13.796867 0 Loop time of 18.3241 on 1 procs for 1003 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7963424798 -13.7968665793 -13.7968665793 Force two-norm initial, final = 0.107417 1.11718e-12 Force max component initial, final = 0.102851 7.25383e-13 Final line search alpha, max atom move = 1 7.25383e-13 Iterations, force evaluations = 1003 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.883 | 17.883 | 17.883 | 0.0 | 97.59 Neigh | 0.069499 | 0.069499 | 0.069499 | 0.0 | 0.38 Comm | 0.10064 | 0.10064 | 0.10064 | 0.0 | 0.55 Output | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.00 Modify | 0.0011425 | 0.0011425 | 0.0011425 | 0.0 | 0.01 Other | | 0.2692 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137315 ave 137315 max 137315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137315 Ave neighs/atom = 1183.75 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 : 434028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434028 -13.791931 -13.791931 7.6817571 1.6884904 -0.96111394 22.317895 -13.791931 0 434100 -13.792188 -13.792188 0.010245085 0.64606851 0.33057828 -0.94591154 -13.792188 0 434200 -13.792192 -13.792192 0.025473549 -0.0014700174 0.020040553 0.057850111 -13.792192 0 434300 -13.792192 -13.792192 0.035637907 0.024104342 0.076358666 0.006450713 -13.792192 0 434400 -13.792192 -13.792192 -0.00028548064 -0.0033731709 -0.0022533862 0.0047701151 -13.792192 0 434500 -13.792192 -13.792192 -0.0023961323 -0.0022288667 -0.0020553711 -0.0029041591 -13.792192 0 434600 -13.792192 -13.792192 0.00014830587 0.0009326638 0.00054144038 -0.0010291866 -13.792192 0 434700 -13.792192 -13.792192 0.00044599122 0.00036428577 0.00039830021 0.00057538768 -13.792192 0 434800 -13.792192 -13.792192 4.477319e-05 3.6256667e-05 5.1051579e-05 4.7011324e-05 -13.792192 0 434900 -13.792192 -13.792192 -2.5347478e-05 -3.4466746e-05 -1.4700745e-05 -2.6874942e-05 -13.792192 0 435000 -13.792192 -13.792192 3.8483038e-07 8.3771597e-07 -1.3289994e-07 4.4967511e-07 -13.792192 0 435095 -13.792192 -13.792192 1.0025197e-09 1.3061201e-09 1.792538e-09 -9.1098996e-11 -13.792192 0 Loop time of 19.5092 on 1 procs for 1067 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7919314698 -13.792192429 -13.792192429 Force two-norm initial, final = 0.073989 2.83859e-11 Force max component initial, final = 0.0722104 5.80151e-12 Final line search alpha, max atom move = 0.5 2.90076e-12 Iterations, force evaluations = 1067 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.078 | 19.078 | 19.078 | 0.0 | 97.79 Neigh | 0.038555 | 0.038555 | 0.038555 | 0.0 | 0.20 Comm | 0.10527 | 0.10527 | 0.10527 | 0.0 | 0.54 Output | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.00 Modify | 0.0012589 | 0.0012589 | 0.0012589 | 0.0 | 0.01 Other | | 0.2857 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137283 ave 137283 max 137283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137283 Ave neighs/atom = 1183.47 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 : 435095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435095 -13.784268 -13.784268 12.233251 -4.1545062 4.2206248 36.633634 -13.784268 0 435100 -13.784624 -13.784624 -45.431091 -56.441472 -51.47074 -28.381063 -13.784624 0 435200 -13.78491 -13.78491 -0.55793756 0.23621316 -1.3716566 -0.53836927 -13.78491 0 435300 -13.78492 -13.78492 -0.37455267 -0.14078972 -0.84693932 -0.13592897 -13.78492 0 435400 -13.784924 -13.784924 -0.26617507 -0.60897159 -0.14099162 -0.048562 -13.784924 0 435500 -13.784934 -13.784934 0.0059747175 0.093446534 0.27099755 -0.34651993 -13.784934 0 435600 -13.784934 -13.784934 0.0012157962 0.011109842 -0.0025021851 -0.0049602687 -13.784934 0 435700 -13.784934 -13.784934 -0.0067912493 -0.011494632 0.0038503604 -0.012729476 -13.784934 0 435800 -13.784934 -13.784934 2.3702302e-05 0.00016152154 -0.00012026692 2.9852287e-05 -13.784934 0 435900 -13.784934 -13.784934 5.6150709e-05 4.1989941e-05 3.8516761e-05 8.7945424e-05 -13.784934 0 436000 -13.784934 -13.784934 2.4218082e-05 2.3852278e-05 1.9864579e-05 2.8937388e-05 -13.784934 0 436100 -13.784934 -13.784934 1.3532218e-06 8.1737479e-07 1.5630239e-06 1.6792667e-06 -13.784934 0 436152 -13.784934 -13.784934 2.0699676e-09 1.0517822e-08 -1.1534753e-08 7.2268332e-09 -13.784934 0 Loop time of 19.5426 on 1 procs for 1057 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7842678069 -13.7849342132 -13.7849342132 Force two-norm initial, final = 0.122509 2.78774e-09 Force max component initial, final = 0.11856 6.38339e-10 Final line search alpha, max atom move = 0.5 3.1917e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.074 | 19.074 | 19.074 | 0.0 | 97.60 Neigh | 0.073297 | 0.073297 | 0.073297 | 0.0 | 0.38 Comm | 0.10733 | 0.10733 | 0.10733 | 0.0 | 0.55 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.00 Modify | 0.0013566 | 0.0013566 | 0.0013566 | 0.0 | 0.01 Other | | 0.2867 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137116 ave 137116 max 137116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137116 Ave neighs/atom = 1182.03 Neighbor list builds = 35 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 : 436152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436152 -13.777577 -13.777577 11.512707 -3.9460611 3.8122097 34.671973 -13.777577 0 436200 -13.778129 -13.778129 -0.66564824 0.37349595 -2.1338247 -0.23661599 -13.778129 0 436300 -13.778166 -13.778166 0.36033248 0.49028936 0.063079693 0.52762838 -13.778166 0 436400 -13.778166 -13.778166 -0.059315987 -0.070364901 -0.014252587 -0.093330473 -13.778166 0 436500 -13.778167 -13.778167 -0.013726255 -0.030285444 -0.035337621 0.024444301 -13.778167 0 436600 -13.778167 -13.778167 0.045986577 0.059003544 0.068539235 0.010416952 -13.778167 0 436700 -13.778167 -13.778167 -0.00069173275 -0.0056901825 -0.0047298884 0.0083448726 -13.778167 0 436800 -13.778167 -13.778167 -0.00033371544 -0.00035305447 -0.0005079831 -0.00014010875 -13.778167 0 436900 -13.778167 -13.778167 1.9842667e-05 6.1438968e-05 1.1034091e-05 -1.2945058e-05 -13.778167 0 437000 -13.778167 -13.778167 2.1911382e-07 2.1157312e-06 -1.3353075e-06 -1.2308233e-07 -13.778167 0 437100 -13.778167 -13.778167 -1.2892153e-08 4.1580112e-08 -4.8179409e-08 -3.2077163e-08 -13.778167 0 437200 -13.778167 -13.778167 -1.1990053e-08 -1.3862592e-08 -3.9221745e-09 -1.8185393e-08 -13.778167 0 437219 -13.778167 -13.778167 2.2808892e-11 6.1776717e-10 4.9635113e-11 -5.9897561e-10 -13.778167 0 Loop time of 19.5862 on 1 procs for 1067 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7775766071 -13.7781667972 -13.7781667972 Force two-norm initial, final = 0.115884 1.93429e-11 Force max component initial, final = 0.112256 5.04444e-12 Final line search alpha, max atom move = 0.5 2.52222e-12 Iterations, force evaluations = 1067 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.121 | 19.121 | 19.121 | 0.0 | 97.63 Neigh | 0.071698 | 0.071698 | 0.071698 | 0.0 | 0.37 Comm | 0.10634 | 0.10634 | 0.10634 | 0.0 | 0.54 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.0012586 | 0.0012586 | 0.0012586 | 0.0 | 0.01 Other | | 0.2853 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137108 ave 137108 max 137108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137108 Ave neighs/atom = 1181.97 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 : 437219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437219 -13.771775 -13.771775 10.128283 -3.5877185 3.2512437 30.721325 -13.771775 0 437300 -13.77223 -13.77223 -0.57391298 -1.2392396 -1.3091694 0.82667 -13.77223 0 437400 -13.772234 -13.772234 -0.13171529 -0.14075229 -0.24275276 -0.011640825 -13.772234 0 437500 -13.772235 -13.772235 0.1040154 -0.15960568 0.0057449641 0.4659069 -13.772235 0 437600 -13.772236 -13.772236 -0.10378295 -0.1582836 0.10577881 -0.25884405 -13.772236 0 437700 -13.772236 -13.772236 0.05733056 0.07158903 0.023147026 0.077255624 -13.772236 0 437800 -13.772236 -13.772236 -0.018644961 -0.05164851 -0.028869011 0.024582637 -13.772236 0 437900 -13.772236 -13.772236 -0.0093560062 -0.0069728041 0.01330057 -0.034395784 -13.772236 0 438000 -13.772236 -13.772236 0.0018694698 0.0030036801 0.00087840822 0.0017263212 -13.772236 0 438100 -13.772236 -13.772236 0.00034686727 0.00037891146 0.00046137336 0.00020031699 -13.772236 0 438200 -13.772236 -13.772236 4.830025e-06 8.2614132e-06 1.1684846e-05 -5.4561839e-06 -13.772236 0 438300 -13.772236 -13.772236 -7.1156592e-06 -4.296311e-06 -2.7323089e-06 -1.4318358e-05 -13.772236 0 438308 -13.772236 -13.772236 4.0875669e-07 8.4220452e-07 -3.2822779e-08 4.1688834e-07 -13.772236 0 Loop time of 19.8761 on 1 procs for 1089 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7717749817 -13.7722364118 -13.7722364118 Force two-norm initial, final = 0.102663 4.27937e-09 Force max component initial, final = 0.099504 2.72899e-09 Final line search alpha, max atom move = 0.5 1.36449e-09 Iterations, force evaluations = 1089 2175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.432 | 19.432 | 19.432 | 0.0 | 97.77 Neigh | 0.045725 | 0.045725 | 0.045725 | 0.0 | 0.23 Comm | 0.10604 | 0.10604 | 0.10604 | 0.0 | 0.53 Output | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.00 Modify | 0.0013824 | 0.0013824 | 0.0013824 | 0.0 | 0.01 Other | | 0.2901 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137108 ave 137108 max 137108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137108 Ave neighs/atom = 1181.97 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 : 438308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438308 -13.766988 -13.766988 8.3913264 -3.0556929 2.6129168 25.616755 -13.766988 0 438400 -13.767302 -13.767302 0.1404826 -0.049129486 0.79219817 -0.32162089 -13.767302 0 438500 -13.767308 -13.767308 -0.14738399 -0.17854625 -0.32278825 0.059182537 -13.767308 0 438600 -13.767309 -13.767309 0.36480212 0.29492732 0.3040396 0.49543945 -13.767309 0 438700 -13.767311 -13.767311 0.18563169 0.15246976 0.29177738 0.11264794 -13.767311 0 438800 -13.767311 -13.767311 0.076734975 0.088089651 0.029546167 0.11256911 -13.767311 0 438900 -13.767311 -13.767311 0.011490182 0.0065561168 0.0080603169 0.019854111 -13.767311 0 439000 -13.767311 -13.767311 0.0014826156 -0.00035174854 0.0023491958 0.0024503995 -13.767311 0 439100 -13.767311 -13.767311 -0.00084643772 -0.00019757228 -0.0010721149 -0.001269626 -13.767311 0 439200 -13.767311 -13.767311 9.0491449e-05 0.00017290559 4.907777e-05 4.9490988e-05 -13.767311 0 439300 -13.767311 -13.767311 3.204853e-07 9.6588325e-07 -2.5998695e-06 2.5954422e-06 -13.767311 0 439365 -13.767311 -13.767311 -8.0164106e-09 1.6477551e-08 -1.6144841e-08 -2.4381942e-08 -13.767311 0 Loop time of 19.4494 on 1 procs for 1057 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7669878285 -13.7673108083 -13.7673108083 Force two-norm initial, final = 0.0856006 8.04541e-09 Force max component initial, final = 0.083 2.10694e-09 Final line search alpha, max atom move = 0.5 1.05347e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.008 | 19.008 | 19.008 | 0.0 | 97.73 Neigh | 0.051256 | 0.051256 | 0.051256 | 0.0 | 0.26 Comm | 0.10465 | 0.10465 | 0.10465 | 0.0 | 0.54 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.0012894 | 0.0012894 | 0.0012894 | 0.0 | 0.01 Other | | 0.2837 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137005 ave 137005 max 137005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137005 Ave neighs/atom = 1181.08 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 : 439365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439365 -13.76326 -13.76326 6.5380446 -2.4522954 1.9927085 20.073721 -13.76326 0 439400 -13.763445 -13.763445 -0.91342502 -1.4220939 -0.17762368 -1.1405575 -13.763445 0 439500 -13.763458 -13.763458 -0.24355545 -0.20259041 -0.12664765 -0.40142828 -13.763458 0 439600 -13.763459 -13.763459 -0.063577984 -0.13174051 -0.11369845 0.054705014 -13.763459 0 439700 -13.763459 -13.763459 -0.088132865 -0.063062459 -0.077201274 -0.12413486 -13.763459 0 439800 -13.76346 -13.76346 -0.0015812306 0.006453733 -0.0029722603 -0.0082251647 -13.76346 0 439900 -13.76346 -13.76346 0.0026554795 0.0019374547 0.0037945481 0.0022344358 -13.76346 0 440000 -13.76346 -13.76346 4.8114013e-05 -0.001298355 -0.002341843 0.0037845401 -13.76346 0 440100 -13.76346 -13.76346 0.00045022375 0.0010988043 0.00090043359 -0.00064856667 -13.76346 0 440200 -13.76346 -13.76346 0.00023554303 9.6275103e-05 9.1286682e-05 0.00051906731 -13.76346 0 440300 -13.76346 -13.76346 4.1196015e-05 5.0957541e-05 5.6002767e-05 1.6627738e-05 -13.76346 0 440400 -13.76346 -13.76346 1.3870186e-05 1.1418635e-05 1.0867335e-05 1.9324588e-05 -13.76346 0 440500 -13.76346 -13.76346 1.3759395e-05 1.4649846e-05 1.4542417e-05 1.2085923e-05 -13.76346 0 440600 -13.76346 -13.76346 1.939088e-06 -6.9456285e-06 -6.2087711e-06 1.8971664e-05 -13.76346 0 440700 -13.76346 -13.76346 -1.6529154e-06 -1.9340523e-06 -1.9231793e-06 -1.1015147e-06 -13.76346 0 440771 -13.76346 -13.76346 -6.3713805e-08 -2.4490453e-08 -2.6791905e-08 -1.3985906e-07 -13.76346 0 Loop time of 25.8144 on 1 procs for 1406 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.763259971 -13.7634597323 -13.7634597323 Force two-norm initial, final = 0.0670812 6.93925e-10 Force max component initial, final = 0.0650598 4.53285e-10 Final line search alpha, max atom move = 0.5 2.26643e-10 Iterations, force evaluations = 1406 2808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.266 | 25.266 | 25.266 | 0.0 | 97.87 Neigh | 0.035242 | 0.035242 | 0.035242 | 0.0 | 0.14 Comm | 0.13719 | 0.13719 | 0.13719 | 0.0 | 0.53 Output | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.00 Modify | 0.0017381 | 0.0017381 | 0.0017381 | 0.0 | 0.01 Other | | 0.374 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136941 ave 136941 max 136941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136941 Ave neighs/atom = 1180.53 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 : 440771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440771 -13.760598 -13.760598 4.6577927 -1.7605784 1.4102482 14.323708 -13.760598 0 440800 -13.760692 -13.760692 0.085448418 -0.20057959 0.45658423 0.00034061557 -13.760692 0 440900 -13.760702 -13.760702 -0.006361739 0.0063564488 0.0059348769 -0.031376543 -13.760702 0 441000 -13.760702 -13.760702 -0.0065568532 -0.0051879981 -0.0049908234 -0.009491738 -13.760702 0 441100 -13.760702 -13.760702 -0.00017473775 -0.0002239071 -0.00021364058 -8.6665581e-05 -13.760702 0 441129 -13.760702 -13.760702 5.7003001e-07 4.0527836e-05 3.8333337e-05 -7.7151083e-05 -13.760702 0 Loop time of 6.63393 on 1 procs for 358 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7605984718 -13.760701626 -13.760701626 Force two-norm initial, final = 0.0478697 6.11989e-07 Force max component initial, final = 0.046435 2.50109e-07 Final line search alpha, max atom move = 0.5 1.25055e-07 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4597 | 6.4597 | 6.4597 | 0.0 | 97.37 Neigh | 0.039141 | 0.039141 | 0.039141 | 0.0 | 0.59 Comm | 0.037284 | 0.037284 | 0.037284 | 0.0 | 0.56 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.01 Other | | 0.09729 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136909 ave 136909 max 136909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136909 Ave neighs/atom = 1180.25 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 : 441129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441129 -13.758998 -13.758998 2.7855132 -1.0822278 0.83930493 8.5994625 -13.758998 0 441200 -13.759034 -13.759034 -0.035226718 0.015913045 -0.18435238 0.062759182 -13.759034 0 441300 -13.759035 -13.759035 0.03013864 0.098637062 0.029243711 -0.037464853 -13.759035 0 441400 -13.759035 -13.759035 0.046290985 -0.027456618 0.042867075 0.1234625 -13.759035 0 441500 -13.759036 -13.759036 0.0037868595 -0.0085766871 0.0085728651 0.0113644 -13.759036 0 441600 -13.759036 -13.759036 7.0900395e-05 2.3387236e-05 0.0003371996 -0.00014788565 -13.759036 0 441700 -13.759036 -13.759036 -0.00016735608 -0.0002696773 -3.1399648e-05 -0.00020099128 -13.759036 0 441800 -13.759036 -13.759036 1.2552717e-06 1.2036867e-05 1.3304096e-05 -2.1575148e-05 -13.759036 0 441840 -13.759036 -13.759036 1.793026e-07 -2.8313571e-06 -1.1579066e-06 4.5271715e-06 -13.759036 0 Loop time of 13.2581 on 1 procs for 711 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7589978405 -13.7590355585 -13.7590355585 Force two-norm initial, final = 0.0287478 2.36492e-08 Force max component initial, final = 0.0278829 1.46789e-08 Final line search alpha, max atom move = 0.5 7.33943e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.976 | 12.976 | 12.976 | 0.0 | 97.87 Neigh | 0.01605 | 0.01605 | 0.01605 | 0.0 | 0.12 Comm | 0.070854 | 0.070854 | 0.070854 | 0.0 | 0.53 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.01 Other | | 0.1944 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136941 ave 136941 max 136941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136941 Ave neighs/atom = 1180.53 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 : 441840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441840 -13.758449 -13.758449 0.93598435 -0.397097 0.28008329 2.9249668 -13.758449 0 441900 -13.758454 -13.758454 0.00080077448 -0.016801883 -0.00087519391 0.020079401 -13.758454 0 442000 -13.758454 -13.758454 0.0024341593 0.0029649905 0.0020761933 0.0022612941 -13.758454 0 442100 -13.758454 -13.758454 -2.5950082e-05 -1.6963779e-05 -2.2065195e-05 -3.8821273e-05 -13.758454 0 442200 -13.758454 -13.758454 -4.0902759e-06 -4.1808366e-06 -5.807847e-06 -2.2821443e-06 -13.758454 0 442300 -13.758454 -13.758454 1.1132883e-06 -5.0589138e-06 -2.9923691e-06 1.1391148e-05 -13.758454 0 442400 -13.758454 -13.758454 2.0076982e-08 3.2069578e-08 3.9957518e-08 -1.1796151e-08 -13.758454 0 442500 -13.758454 -13.758454 1.2305868e-10 1.227476e-10 1.0213554e-10 1.4429289e-10 -13.758454 0 442548 -13.758454 -13.758454 4.3745554e-12 -1.5454293e-11 -1.3782605e-10 1.6640401e-10 -13.758454 0 Loop time of 12.977 on 1 procs for 708 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7584494538 -13.7584540091 -13.7584540091 Force two-norm initial, final = 0.00979392 7.15923e-13 Force max component initial, final = 0.00948493 5.39606e-13 Final line search alpha, max atom move = 1 5.39606e-13 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.709 | 12.709 | 12.709 | 0.0 | 97.94 Neigh | 0.0077751 | 0.0077751 | 0.0077751 | 0.0 | 0.06 Comm | 0.069138 | 0.069138 | 0.069138 | 0.0 | 0.53 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.01 Other | | 0.1899 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136947 ave 136947 max 136947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136947 Ave neighs/atom = 1180.58 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442548 -13.758952 -13.758952 -0.77092783 0.39810595 -0.20154331 -2.5093461 -13.758952 0 442600 -13.758955 -13.758955 -0.00049281589 -0.0038133303 -0.0043540849 0.0066889676 -13.758955 0 442700 -13.758955 -13.758955 -0.0011636534 0.0010554439 -0.0021059919 -0.0024404123 -13.758955 0 442800 -13.758955 -13.758955 7.9402537e-05 -0.0006954843 -0.00064718935 0.0015808813 -13.758955 0 442852 -13.758955 -13.758955 0.00015174154 0.00019169018 0.00016459953 9.8934921e-05 -13.758955 0 Loop time of 5.59263 on 1 procs for 304 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7589519002 -13.7589552307 -13.7589552307 Force two-norm initial, final = 0.00841424 1.02307e-06 Force max component initial, final = 0.00813748 6.21604e-07 Final line search alpha, max atom move = 1 6.21604e-07 Iterations, force evaluations = 304 607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4753 | 5.4753 | 5.4753 | 0.0 | 97.90 Neigh | 0.005022 | 0.005022 | 0.005022 | 0.0 | 0.09 Comm | 0.02996 | 0.02996 | 0.02996 | 0.0 | 0.54 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.01 Other | | 0.08186 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136971 ave 136971 max 136971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136971 Ave neighs/atom = 1180.78 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442852 -13.760509 -13.760509 -2.5290463 1.0079549 -0.73677408 -7.8583197 -13.760509 0 442900 -13.760541 -13.760541 0.78696935 0.29955723 1.6117259 0.44962492 -13.760541 0 443000 -13.760542 -13.760542 -0.074173974 -0.083569181 -0.12175406 -0.017198678 -13.760542 0 443100 -13.760542 -13.760542 0.0090948561 0.10721508 -0.011047772 -0.068882738 -13.760542 0 443200 -13.760542 -13.760542 0.010423675 -0.0086335274 0.031067356 0.0088371979 -13.760542 0 443300 -13.760542 -13.760542 0.0016142349 0.00083887957 0.0022664627 0.0017373623 -13.760542 0 443400 -13.760542 -13.760542 3.1497234e-05 5.4332965e-05 1.3616164e-05 2.6542574e-05 -13.760542 0 443500 -13.760542 -13.760542 -1.4893518e-06 1.3490899e-05 -2.277399e-06 -1.5681556e-05 -13.760542 0 443532 -13.760542 -13.760542 3.8090278e-06 2.6802331e-06 5.8448278e-06 2.9020224e-06 -13.760542 0 Loop time of 12.6667 on 1 procs for 680 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7605090135 -13.7605421928 -13.7605421928 Force two-norm initial, final = 0.0262688 2.32495e-08 Force max component initial, final = 0.0254827 1.89517e-08 Final line search alpha, max atom move = 1 1.89517e-08 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.387 | 12.387 | 12.387 | 0.0 | 97.79 Neigh | 0.022837 | 0.022837 | 0.022837 | 0.0 | 0.18 Comm | 0.068048 | 0.068048 | 0.068048 | 0.0 | 0.54 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.00 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.01 Other | | 0.1876 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136867 ave 136867 max 136867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136867 Ave neighs/atom = 1179.89 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 : 443532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443532 -13.763128 -13.763128 -4.2227641 1.62824 -1.2732916 -13.023241 -13.763128 0 443600 -13.763218 -13.763218 -0.7809455 -2.4641724 -0.0053855857 0.12672147 -13.763218 0 443700 -13.76322 -13.76322 -0.12412563 -0.14376991 0.11410061 -0.3427076 -13.76322 0 443800 -13.76322 -13.76322 0.0070982687 0.0082580041 0.015723845 -0.0026870428 -13.76322 0 443900 -13.76322 -13.76322 0.0019811223 0.0025607407 -0.014392654 0.01777528 -13.76322 0 444000 -13.76322 -13.76322 0.0019641003 -0.0035373512 -0.00099882893 0.010428481 -13.76322 0 444100 -13.76322 -13.76322 0.002988602 -0.0025188949 0.0019218712 0.0095628295 -13.76322 0 444200 -13.76322 -13.76322 0.00074062504 0.0009107082 -0.00047814088 0.0017893078 -13.76322 0 444236 -13.76322 -13.76322 1.4852035e-05 8.097438e-05 8.7925006e-05 -0.00012434328 -13.76322 0 Loop time of 12.9025 on 1 procs for 704 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7631276319 -13.7632204644 -13.7632204644 Force two-norm initial, final = 0.0435315 9.04987e-07 Force max component initial, final = 0.042227 4.03177e-07 Final line search alpha, max atom move = 0.5 2.01589e-07 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.626 | 12.626 | 12.626 | 0.0 | 97.86 Neigh | 0.019071 | 0.019071 | 0.019071 | 0.0 | 0.15 Comm | 0.068476 | 0.068476 | 0.068476 | 0.0 | 0.53 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.00 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.01 Other | | 0.1877 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136939 ave 136939 max 136939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136939 Ave neighs/atom = 1180.51 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 : 444236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444236 -13.766812 -13.766812 -5.8211026 2.1776771 -1.7425106 -17.898474 -13.766812 0 444300 -13.766988 -13.766988 -0.91391399 -0.19763401 -1.4570684 -1.0870395 -13.766988 0 444400 -13.76699 -13.76699 -0.17408608 -0.28137886 -0.12318394 -0.11769544 -13.76699 0 444500 -13.766991 -13.766991 0.2434809 0.15735854 0.38285709 0.19022706 -13.766991 0 444600 -13.766991 -13.766991 -0.40656896 -0.24499824 -0.73566986 -0.23903878 -13.766991 0 444700 -13.766992 -13.766992 -0.0047634111 -0.0032006179 0.0033342449 -0.01442386 -13.766992 0 444800 -13.766992 -13.766992 -0.0007042886 -0.001649001 -0.00072911934 0.00026525449 -13.766992 0 444900 -13.766992 -13.766992 -0.00016370287 -9.2729984e-05 -9.5947804e-05 -0.00030243081 -13.766992 0 444942 -13.766992 -13.766992 -2.7241183e-07 -2.6042822e-07 -2.1143511e-07 -3.4537218e-07 -13.766992 0 Loop time of 12.809 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7668118342 -13.7669915614 -13.7669915614 Force two-norm initial, final = 0.0598059 5.09285e-08 Force max component initial, final = 0.0580248 1.03351e-08 Final line search alpha, max atom move = 0.5 5.16756e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.528 | 12.528 | 12.528 | 0.0 | 97.81 Neigh | 0.024023 | 0.024023 | 0.024023 | 0.0 | 0.19 Comm | 0.069001 | 0.069001 | 0.069001 | 0.0 | 0.54 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.00 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.01 Other | | 0.1866 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136947 ave 136947 max 136947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136947 Ave neighs/atom = 1180.58 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 : 444942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444942 -13.77155 -13.77155 -7.3768878 2.6651084 -2.2965803 -22.499192 -13.77155 0 445000 -13.771832 -13.771832 -0.071245651 0.084298525 -0.024769111 -0.27326637 -13.771832 0 445100 -13.771839 -13.771839 -0.048693746 -0.10352577 0.21800846 -0.26056393 -13.771839 0 445200 -13.771839 -13.771839 0.037548369 0.073214364 0.010761946 0.028668798 -13.771839 0 445300 -13.771839 -13.771839 0.0040948784 -0.0034118221 0.0090676793 0.006628778 -13.771839 0 445400 -13.771839 -13.771839 0.00016116215 0.00011467877 0.00024838534 0.00012042234 -13.771839 0 445500 -13.771839 -13.771839 0.00014717936 0.00033107553 2.4345829e-05 8.6116722e-05 -13.771839 0 445600 -13.771839 -13.771839 2.511487e-07 8.9516459e-08 5.7808895e-07 8.5840693e-08 -13.771839 0 445700 -13.771839 -13.771839 -1.0212527e-08 2.1008762e-09 -1.6295603e-08 -1.6442854e-08 -13.771839 0 445777 -13.771839 -13.771839 -6.1961489e-09 3.6736381e-09 -1.1521063e-08 -1.0741021e-08 -13.771839 0 Loop time of 15.2525 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 = -13.7715500858 -13.7718394137 -13.7718394137 Force two-norm initial, final = 0.0751786 5.25609e-11 Force max component initial, final = 0.0729226 3.73313e-11 Final line search alpha, max atom move = 1 3.73313e-11 Iterations, force evaluations = 835 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.883 | 14.883 | 14.883 | 0.0 | 97.58 Neigh | 0.061025 | 0.061025 | 0.061025 | 0.0 | 0.40 Comm | 0.083343 | 0.083343 | 0.083343 | 0.0 | 0.55 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.0011063 | 0.0011063 | 0.0011063 | 0.0 | 0.01 Other | | 0.2234 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136986 ave 136986 max 136986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136986 Ave neighs/atom = 1180.91 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 : 445777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445777 -13.77729 -13.77729 -8.7586881 3.0064168 -2.742379 -26.540102 -13.77729 0 445800 -13.777661 -13.777661 0.6489585 2.8022994 0.51515878 -1.3705827 -13.777661 0 445900 -13.777699 -13.777699 0.060729629 0.12359489 -0.22442999 0.28302399 -13.777699 0 446000 -13.7777 -13.7777 0.078589647 0.11163814 0.047824665 0.076306139 -13.7777 0 446100 -13.7777 -13.7777 0.05024096 0.16082861 0.022036359 -0.032142093 -13.7777 0 446200 -13.7777 -13.7777 -0.030037808 -0.021276458 -0.041860225 -0.026976739 -13.7777 0 446300 -13.7777 -13.7777 -0.017465654 -0.00049217965 -0.047178084 -0.0047266988 -13.7777 0 446400 -13.7777 -13.7777 0.0082951309 0.0060393839 0.0098734289 0.00897258 -13.7777 0 446483 -13.7777 -13.7777 -6.073951e-07 -9.0162315e-07 -9.2867943e-07 8.1172831e-09 -13.7777 0 Loop time of 12.9347 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7772895325 -13.777700411 -13.777700411 Force two-norm initial, final = 0.0886372 2.54969e-07 Force max component initial, final = 0.0859941 5.75799e-08 Final line search alpha, max atom move = 0.5 2.879e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.594 | 12.594 | 12.594 | 0.0 | 97.37 Neigh | 0.076898 | 0.076898 | 0.076898 | 0.0 | 0.59 Comm | 0.072751 | 0.072751 | 0.072751 | 0.0 | 0.56 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.01 Other | | 0.1896 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137034 ave 137034 max 137034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137034 Ave neighs/atom = 1181.33 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 : 446483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446483 -13.783891 -13.783891 -9.8326187 3.3157077 -3.16921 -29.644354 -13.783891 0 446500 -13.784337 -13.784337 0.20577602 1.9425943 -7.9668192 6.6415529 -13.784337 0 446600 -13.784413 -13.784413 -0.030160705 -0.11926679 0.03321052 -0.0044258463 -13.784413 0 446700 -13.784414 -13.784414 -0.16413084 -0.26691078 -0.087062423 -0.13841932 -13.784414 0 446800 -13.784414 -13.784414 -0.0043137294 -0.10902049 0.13930824 -0.043228934 -13.784414 0 446900 -13.784415 -13.784415 -0.0064071044 -0.048131131 0.0043345023 0.024575316 -13.784415 0 447000 -13.784415 -13.784415 -0.0074212453 -0.015740745 -0.0036135872 -0.0029094033 -13.784415 0 447100 -13.784415 -13.784415 -0.00054344463 -0.00050088764 -0.00024807373 -0.00088137251 -13.784415 0 447114 -13.784415 -13.784415 0.00046325141 -0.0005547244 0.0026891535 -0.00074467491 -13.784415 0 Loop time of 11.7005 on 1 procs for 631 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 = -13.7838908381 -13.7844147618 -13.7844147618 Force two-norm initial, final = 0.0990244 9.23846e-06 Force max component initial, final = 0.0960188 8.70734e-06 Final line search alpha, max atom move = 1 8.70734e-06 Iterations, force evaluations = 631 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.356 | 11.356 | 11.356 | 0.0 | 97.06 Neigh | 0.10262 | 0.10262 | 0.10262 | 0.0 | 0.88 Comm | 0.0679 | 0.0679 | 0.0679 | 0.0 | 0.58 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.01 Other | | 0.1728 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137018 ave 137018 max 137018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137018 Ave neighs/atom = 1181.19 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 : 447114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447114 -13.79106 -13.79106 -10.419822 3.4419561 -3.4747644 -31.226658 -13.79106 0 447200 -13.791648 -13.791648 0.11508706 0.12578902 0.088734703 0.13073746 -13.791648 0 447300 -13.791654 -13.791654 -0.00013752044 -0.03683333 -0.02147262 0.057893389 -13.791654 0 447400 -13.791654 -13.791654 0.023036282 0.011225815 0.0065148942 0.051368137 -13.791654 0 447500 -13.791654 -13.791654 0.0068342721 0.0042757926 0.0029470068 0.013280017 -13.791654 0 447600 -13.791654 -13.791654 0.00052415254 -0.0021990995 -0.0021236799 0.0058952371 -13.791654 0 447700 -13.791654 -13.791654 -0.0024194684 -0.004796184 -0.0041768832 0.0017146621 -13.791654 0 447800 -13.791654 -13.791654 -0.0013494945 -0.0013285248 -0.0014015216 -0.0013184371 -13.791654 0 447818 -13.791654 -13.791654 -1.1651001e-05 0.00012229471 9.1274611e-05 -0.00024852233 -13.791654 0 Loop time of 12.8681 on 1 procs for 704 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7910600338 -13.791654026 -13.791654026 Force two-norm initial, final = 0.104344 1.21023e-06 Force max component initial, final = 0.101105 8.047e-07 Final line search alpha, max atom move = 0.5 4.0235e-07 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.539 | 12.539 | 12.539 | 0.0 | 97.45 Neigh | 0.068323 | 0.068323 | 0.068323 | 0.0 | 0.53 Comm | 0.071934 | 0.071934 | 0.071934 | 0.0 | 0.56 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.01 Other | | 0.1873 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137144 ave 137144 max 137144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137144 Ave neighs/atom = 1182.28 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 : 447818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447818 -13.798254 -13.798254 -10.257019 3.3959357 -3.666993 -30.500001 -13.798254 0 447900 -13.798817 -13.798817 0.043550059 0.6493653 -0.16121555 -0.35749957 -13.798817 0 448000 -13.798828 -13.798828 -0.0094990536 -0.02452953 0.047148389 -0.05111602 -13.798828 0 448100 -13.798828 -13.798828 -0.008572916 -0.013047942 -0.014395527 0.0017247211 -13.798828 0 448183 -13.798828 -13.798828 -2.1041145e-05 0.00011410575 -0.00015011012 -2.7119069e-05 -13.798828 0 Loop time of 6.78471 on 1 procs for 365 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7982538625 -13.7988277372 -13.7988277372 Force two-norm initial, final = 0.102024 7.52249e-07 Force max component initial, final = 0.0987122 4.85678e-07 Final line search alpha, max atom move = 0.5 2.42839e-07 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5583 | 6.5583 | 6.5583 | 0.0 | 96.66 Neigh | 0.08708 | 0.08708 | 0.08708 | 0.0 | 1.28 Comm | 0.040549 | 0.040549 | 0.040549 | 0.0 | 0.60 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.01 Other | | 0.09821 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137318 ave 137318 max 137318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137318 Ave neighs/atom = 1183.78 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 : 448183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448183 -13.804587 -13.804587 -8.8448516 3.0859121 -3.5097724 -26.110695 -13.804587 0 448200 -13.804952 -13.804952 0.29986289 0.68175387 0.16070486 0.057129952 -13.804952 0 448300 -13.805012 -13.805012 -0.1741412 -0.20399948 -0.38032791 0.061903775 -13.805012 0 448400 -13.805012 -13.805012 0.019368987 -0.0043054478 0.063720201 -0.0013077931 -13.805012 0 448500 -13.805012 -13.805012 0.02648776 0.029445398 0.057459747 -0.0074418633 -13.805012 0 448600 -13.805012 -13.805012 -0.045306782 -0.087210231 -0.03874239 -0.0099677244 -13.805012 0 448700 -13.805012 -13.805012 0.0051580368 0.00892755 0.0057687055 0.0007778548 -13.805012 0 448800 -13.805012 -13.805012 -0.00019107787 -0.00015313809 -0.00023267824 -0.00018741728 -13.805012 0 448895 -13.805012 -13.805012 8.3374713e-08 1.2781252e-07 2.7956627e-08 9.4354993e-08 -13.805012 0 Loop time of 13.1337 on 1 procs for 712 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8045874113 -13.8050120657 -13.8050120657 Force two-norm initial, final = 0.0875658 2.78455e-08 Force max component initial, final = 0.0844739 5.49703e-09 Final line search alpha, max atom move = 0.5 2.74852e-09 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.813 | 12.813 | 12.813 | 0.0 | 97.56 Neigh | 0.055628 | 0.055628 | 0.055628 | 0.0 | 0.42 Comm | 0.072194 | 0.072194 | 0.072194 | 0.0 | 0.55 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.01 Other | | 0.1914 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137302 ave 137302 max 137302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137302 Ave neighs/atom = 1183.64 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 : 448895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448895 -13.80885 -13.80885 -5.8034161 2.6369331 -2.8499448 -17.197237 -13.80885 0 448900 -13.808966 -13.808966 4.5338274 9.5714756 9.7854025 -5.7553959 -13.808966 0 449000 -13.809032 -13.809032 -0.12759772 -0.15502963 -0.10682022 -0.12094331 -13.809032 0 449100 -13.809032 -13.809032 0.010727153 0.0060389976 0.007696701 0.01844576 -13.809032 0 449200 -13.809032 -13.809032 -0.0034230678 0.023470648 -0.018367069 -0.015372782 -13.809032 0 449300 -13.809032 -13.809032 -0.0001887553 -0.00032796894 -0.00035267869 0.00011438174 -13.809032 0 449400 -13.809032 -13.809032 -1.342902e-05 -1.8807761e-05 3.9530374e-05 -6.1009672e-05 -13.809032 0 449500 -13.809032 -13.809032 -5.8809049e-07 -1.045559e-07 -8.9141436e-07 -7.6830123e-07 -13.809032 0 449600 -13.809032 -13.809032 1.4404017e-10 3.7414971e-10 3.5191237e-10 -2.9394157e-10 -13.809032 0 449700 -13.809032 -13.809032 4.2041369e-09 3.7804797e-09 5.9984446e-09 2.8334865e-09 -13.809032 0 449753 -13.809032 -13.809032 3.7900767e-11 1.6917631e-10 1.38838e-10 -1.94312e-10 -13.809032 0 Loop time of 15.9592 on 1 procs for 858 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8088500802 -13.8090323147 -13.8090323147 Force two-norm initial, final = 0.0581815 1.12267e-12 Force max component initial, final = 0.0556191 6.28477e-13 Final line search alpha, max atom move = 1 6.28477e-13 Iterations, force evaluations = 858 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.597 | 15.597 | 15.597 | 0.0 | 97.73 Neigh | 0.044313 | 0.044313 | 0.044313 | 0.0 | 0.28 Comm | 0.084968 | 0.084968 | 0.084968 | 0.0 | 0.53 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.01 Other | | 0.2321 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137406 ave 137406 max 137406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137406 Ave neighs/atom = 1184.53 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 : 449753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449753 -13.809835 -13.809835 -1.1675714 1.8309735 -1.7205563 -3.6131314 -13.809835 0 449800 -13.809843 -13.809843 -0.020689098 -0.25639975 0.21194268 -0.017610223 -13.809843 0 449900 -13.809844 -13.809844 0.0034680238 -0.026357636 0.022456786 0.014304921 -13.809844 0 450000 -13.809844 -13.809844 -0.0029282524 0.0015705189 -0.0063773754 -0.0039779007 -13.809844 0 450100 -13.809844 -13.809844 -0.0012005861 -0.00046105989 -0.0018878866 -0.0012528118 -13.809844 0 450200 -13.809844 -13.809844 0.00088145202 -0.001735765 0.00029129458 0.0040888265 -13.809844 0 450300 -13.809844 -13.809844 9.1617907e-05 -0.0003873748 0.00053593317 0.00012629535 -13.809844 0 450400 -13.809844 -13.809844 0.00018603704 0.00042433115 0.00085645523 -0.00072267524 -13.809844 0 450459 -13.809844 -13.809844 1.3308237e-06 -2.4210994e-06 6.0415547e-06 3.7201574e-07 -13.809844 0 Loop time of 12.9168 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8098353945 -13.8098435914 -13.8098435914 Force two-norm initial, final = 0.0144435 7.44545e-07 Force max component initial, final = 0.0116832 1.34875e-07 Final line search alpha, max atom move = 0.5 6.74377e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.643 | 12.643 | 12.643 | 0.0 | 97.88 Neigh | 0.017439 | 0.017439 | 0.017439 | 0.0 | 0.14 Comm | 0.068514 | 0.068514 | 0.068514 | 0.0 | 0.53 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.01 Other | | 0.187 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137462 ave 137462 max 137462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137462 Ave neighs/atom = 1185.02 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 : 450459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450459 -13.807017 -13.807017 4.3208159 0.83821909 -0.27157033 12.395799 -13.807017 0 450500 -13.807099 -13.807099 0.093425432 0.18051608 -0.25498761 0.35474782 -13.807099 0 450600 -13.807103 -13.807103 0.040784565 -0.047112261 0.18249881 -0.013032856 -13.807103 0 450700 -13.807103 -13.807103 0.0002225294 0.010085493 -0.00056369829 -0.0088542063 -13.807103 0 450800 -13.807103 -13.807103 0.0022489046 0.0098948086 0.014566091 -0.017714185 -13.807103 0 450900 -13.807103 -13.807103 -0.00074070692 -0.00024842811 -0.00038827769 -0.001585415 -13.807103 0 451000 -13.807103 -13.807103 4.6979843e-05 -1.4731546e-05 4.1507669e-05 0.00011416341 -13.807103 0 451100 -13.807103 -13.807103 -2.9632757e-06 1.9827881e-05 1.1009146e-05 -3.9726854e-05 -13.807103 0 451165 -13.807103 -13.807103 -1.9798296e-09 -2.0756269e-11 -8.6553813e-09 2.7366489e-09 -13.807103 0 Loop time of 13.0341 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8070171673 -13.8071033346 -13.8071033346 Force two-norm initial, final = 0.0410488 4.18172e-09 Force max component initial, final = 0.0400808 8.09042e-10 Final line search alpha, max atom move = 0.5 4.04521e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.749 | 12.749 | 12.749 | 0.0 | 97.82 Neigh | 0.024215 | 0.024215 | 0.024215 | 0.0 | 0.19 Comm | 0.069369 | 0.069369 | 0.069369 | 0.0 | 0.53 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.00 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.01 Other | | 0.1899 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137310 ave 137310 max 137310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137310 Ave neighs/atom = 1183.71 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 : 451165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451165 -13.801014 -13.801014 9.2730726 -0.36281797 1.1068729 27.075163 -13.801014 0 451200 -13.801378 -13.801378 -0.36787321 -0.12791759 -0.61151107 -0.36419096 -13.801378 0 451300 -13.801403 -13.801403 -0.16549634 -0.10003477 -0.0052066185 -0.39124764 -13.801403 0 451400 -13.801403 -13.801403 0.029671242 -0.086544308 0.13275579 0.042802244 -13.801403 0 451500 -13.801403 -13.801403 0.0035440836 -0.028850195 -0.023256072 0.062738517 -13.801403 0 451600 -13.801403 -13.801403 0.0059578493 0.02080806 -0.019080203 0.016145691 -13.801403 0 451700 -13.801403 -13.801403 -2.9337881e-05 1.3529649e-05 -3.5051749e-05 -6.6491543e-05 -13.801403 0 451800 -13.801403 -13.801403 1.7012895e-05 1.9780646e-05 -2.1679425e-05 5.2937463e-05 -13.801403 0 451802 -13.801403 -13.801403 -6.2856917e-06 -3.3566783e-06 -6.2622468e-06 -9.2381501e-06 -13.801403 0 Loop time of 11.6766 on 1 procs for 637 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 = -13.8010137611 -13.8014028373 -13.8014028373 Force two-norm initial, final = 0.0895155 3.97483e-08 Force max component initial, final = 0.0875572 2.98728e-08 Final line search alpha, max atom move = 1 2.98728e-08 Iterations, force evaluations = 637 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.383 | 11.383 | 11.383 | 0.0 | 97.49 Neigh | 0.057756 | 0.057756 | 0.057756 | 0.0 | 0.49 Comm | 0.064456 | 0.064456 | 0.064456 | 0.0 | 0.55 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.01 Other | | 0.17 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137334 ave 137334 max 137334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137334 Ave neighs/atom = 1183.91 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 : 451802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451802 -13.793193 -13.793193 12.524551 -1.527701 2.0849283 37.016425 -13.793193 0 451900 -13.793887 -13.793887 0.22004126 0.17791932 0.18159088 0.30061358 -13.793887 0 452000 -13.793891 -13.793891 -0.047803921 -0.075757792 -0.035373815 -0.032280156 -13.793891 0 452100 -13.793891 -13.793891 -0.018262058 -0.017450589 -0.014297027 -0.023038558 -13.793891 0 452200 -13.793891 -13.793891 0.001386043 0.00062957244 0.0014890239 0.0020395328 -13.793891 0 452300 -13.793891 -13.793891 3.1573789e-05 -1.9043542e-05 3.7233497e-05 7.6531412e-05 -13.793891 0 452400 -13.793891 -13.793891 -6.9840491e-06 -2.573038e-06 -2.2533065e-06 -1.6125803e-05 -13.793891 0 452500 -13.793891 -13.793891 2.2654623e-06 1.8382611e-06 -1.3483588e-06 6.3064847e-06 -13.793891 0 452526 -13.793891 -13.793891 -3.9110035e-09 -5.5755169e-08 3.9511337e-08 4.5108217e-09 -13.793891 0 Loop time of 13.2522 on 1 procs for 724 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7931934768 -13.7938907156 -13.7938907156 Force two-norm initial, final = 0.122563 9.14086e-10 Force max component initial, final = 0.11974 1.80452e-10 Final line search alpha, max atom move = 0.5 9.02261e-11 Iterations, force evaluations = 724 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.905 | 12.905 | 12.905 | 0.0 | 97.38 Neigh | 0.077007 | 0.077007 | 0.077007 | 0.0 | 0.58 Comm | 0.074403 | 0.074403 | 0.074403 | 0.0 | 0.56 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.01 Other | | 0.1944 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137214 ave 137214 max 137214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137214 Ave neighs/atom = 1182.88 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 : 452526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452526 -13.784862 -13.784862 13.933573 -2.3945232 2.5864815 41.608759 -13.784862 0 452600 -13.785702 -13.785702 -0.04633317 2.7571282 -0.79919913 -2.0969286 -13.785702 0 452700 -13.785712 -13.785712 -0.055066814 -0.048313692 0.11341968 -0.23030643 -13.785712 0 452800 -13.785712 -13.785712 -0.048557339 -0.059738739 -0.063071124 -0.022862153 -13.785712 0 452900 -13.785712 -13.785712 1.4803977e-05 0.00062105961 -0.0017394961 0.0011628484 -13.785712 0 453000 -13.785712 -13.785712 0.00064647307 -0.0016525663 0.00062919452 0.002962791 -13.785712 0 453100 -13.785712 -13.785712 0.0024846503 0.00206621 0.0079687456 -0.0025810047 -13.785712 0 453200 -13.785712 -13.785712 -2.2563286e-05 8.6496114e-05 -0.00026632891 0.00011214293 -13.785712 0 453300 -13.785712 -13.785712 5.9268066e-05 0.00010621569 5.1853423e-05 1.9735083e-05 -13.785712 0 453400 -13.785712 -13.785712 -5.8164424e-06 -7.7429392e-06 -5.196903e-06 -4.5094849e-06 -13.785712 0 453500 -13.785712 -13.785712 2.9641405e-09 -1.1711962e-09 -9.2228602e-10 1.0985904e-08 -13.785712 0 453579 -13.785712 -13.785712 -2.473235e-10 -1.1947324e-10 -4.9109215e-10 -1.3140511e-10 -13.785712 0 Loop time of 19.4439 on 1 procs for 1053 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 = -13.7848615492 -13.7857121803 -13.7857121803 Force two-norm initial, final = 0.137903 1.8565e-12 Force max component initial, final = 0.134649 1.58982e-12 Final line search alpha, max atom move = 1 1.58982e-12 Iterations, force evaluations = 1053 2101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.989 | 18.989 | 18.989 | 0.0 | 97.66 Neigh | 0.063113 | 0.063113 | 0.063113 | 0.0 | 0.32 Comm | 0.10547 | 0.10547 | 0.10547 | 0.0 | 0.54 Output | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.00 Modify | 0.0012691 | 0.0012691 | 0.0012691 | 0.0 | 0.01 Other | | 0.2848 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137126 ave 137126 max 137126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137126 Ave neighs/atom = 1182.12 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 : 453579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453579 -13.776864 -13.776864 13.811069 -2.9425341 2.6733643 41.702377 -13.776864 0 453600 -13.777607 -13.777607 -7.9042266 -1.8384333 -6.6902068 -15.18404 -13.777607 0 453700 -13.777696 -13.777696 0.019712368 -0.017635742 -0.31703017 0.39380301 -13.777696 0 453800 -13.777699 -13.777699 -0.13338908 -0.48344477 0.03395687 0.049320664 -13.777699 0 453900 -13.777701 -13.777701 0.017967611 0.16825423 0.019862782 -0.13421418 -13.777701 0 454000 -13.777702 -13.777702 0.0046420888 0.0012854289 0.010396081 0.0022447564 -13.777702 0 454100 -13.777702 -13.777702 -0.0071132091 -0.0085825588 -0.0042152418 -0.0085418266 -13.777702 0 454200 -13.777702 -13.777702 0.00053476666 0.00025232737 0.0020600102 -0.00070803764 -13.777702 0 454300 -13.777702 -13.777702 -1.8172773e-06 -5.2380953e-05 -1.3951728e-05 6.0880849e-05 -13.777702 0 454400 -13.777702 -13.777702 -4.8280909e-07 -2.0642932e-06 -1.0432206e-06 1.6590865e-06 -13.777702 0 454500 -13.777702 -13.777702 -1.7005547e-08 -2.3556261e-08 -5.1412274e-08 2.3951893e-08 -13.777702 0 454534 -13.777702 -13.777702 -6.5213739e-09 -1.2670719e-08 -1.2676417e-07 1.1987077e-07 -13.777702 0 Loop time of 17.8024 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 = -13.7768643292 -13.7777024601 -13.7777024601 Force two-norm initial, final = 0.138329 5.68783e-10 Force max component initial, final = 0.135013 4.10566e-10 Final line search alpha, max atom move = 1 4.10566e-10 Iterations, force evaluations = 955 1907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.378 | 17.378 | 17.378 | 0.0 | 97.62 Neigh | 0.066449 | 0.066449 | 0.066449 | 0.0 | 0.37 Comm | 0.09672 | 0.09672 | 0.09672 | 0.0 | 0.54 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.00 Modify | 0.0012341 | 0.0012341 | 0.0012341 | 0.0 | 0.01 Other | | 0.2593 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137107 ave 137107 max 137107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137107 Ave neighs/atom = 1181.96 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 : 454534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454534 -13.769648 -13.769648 12.685432 -3.1682807 2.4956808 38.728895 -13.769648 0 454600 -13.770345 -13.770345 0.28810926 0.35686039 0.35518466 0.15228272 -13.770345 0 454700 -13.770367 -13.770367 -0.028980234 -0.021636484 -0.028882137 -0.036422082 -13.770367 0 454800 -13.770368 -13.770368 -0.047712918 -0.030303736 -0.025797657 -0.08703736 -13.770368 0 454900 -13.770368 -13.770368 -0.010244894 0.010429684 -0.010385175 -0.030779191 -13.770368 0 455000 -13.770368 -13.770368 -0.0040578682 -0.00083863079 -0.0037249607 -0.0076100131 -13.770368 0 455100 -13.770368 -13.770368 -0.00016069893 -0.00016648725 -1.0169585e-06 -0.00031459259 -13.770368 0 455200 -13.770368 -13.770368 -7.2254435e-05 -7.6665489e-05 -2.4181441e-05 -0.00011591638 -13.770368 0 455267 -13.770368 -13.770368 -1.4003918e-05 -1.9547078e-05 -1.2273343e-06 -2.1237342e-05 -13.770368 0 Loop time of 13.5251 on 1 procs for 733 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7696480588 -13.7703675954 -13.7703675954 Force two-norm initial, final = 0.128582 1.16182e-07 Force max component initial, final = 0.125444 6.8786e-08 Final line search alpha, max atom move = 0.5 3.4393e-08 Iterations, force evaluations = 733 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.195 | 13.195 | 13.195 | 0.0 | 97.56 Neigh | 0.056463 | 0.056463 | 0.056463 | 0.0 | 0.42 Comm | 0.074468 | 0.074468 | 0.074468 | 0.0 | 0.55 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.00 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.01 Other | | 0.198 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137037 ave 137037 max 137037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137037 Ave neighs/atom = 1181.35 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 : 455267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455267 -13.763412 -13.763412 11.119187 -3.0729363 2.1699745 34.260522 -13.763412 0 455300 -13.763928 -13.763928 0.19332042 0.37019655 -0.053010176 0.26277487 -13.763928 0 455400 -13.763971 -13.763971 0.00040702691 -0.12382338 -0.086417873 0.21146233 -13.763971 0 455500 -13.763972 -13.763972 0.053011382 0.02222687 -0.012433456 0.14924073 -13.763972 0 455600 -13.763972 -13.763972 0.14143716 0.11228619 0.14020249 0.17182281 -13.763972 0 455700 -13.763972 -13.763972 -0.0027735404 -0.00023962145 -0.0081003688 1.9369005e-05 -13.763972 0 455800 -13.763972 -13.763972 -0.00016905866 0.00077592156 -0.0010831613 -0.00019993621 -13.763972 0 455900 -13.763972 -13.763972 2.8225211e-06 2.688477e-05 -9.389166e-06 -9.0280402e-06 -13.763972 0 456000 -13.763972 -13.763972 6.1779405e-08 1.6462103e-07 8.5258041e-08 -6.4540852e-08 -13.763972 0 456100 -13.763972 -13.763972 7.9891859e-09 1.019998e-08 -3.1389599e-09 1.6906537e-08 -13.763972 0 456200 -13.763972 -13.763972 -1.5807052e-10 2.3126391e-10 -1.7639543e-10 -5.2908005e-10 -13.763972 0 456220 -13.763972 -13.763972 -4.8672856e-11 -1.1046533e-10 7.6863728e-11 -1.1241697e-10 -13.763972 0 Loop time of 17.2285 on 1 procs for 953 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 = -13.763411626 -13.7639719152 -13.7639719152 Force two-norm initial, final = 0.1138 8.61534e-13 Force max component initial, final = 0.111019 3.64273e-13 Final line search alpha, max atom move = 1 3.64273e-13 Iterations, force evaluations = 953 1903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.846 | 16.846 | 16.846 | 0.0 | 97.78 Neigh | 0.038316 | 0.038316 | 0.038316 | 0.0 | 0.22 Comm | 0.09276 | 0.09276 | 0.09276 | 0.0 | 0.54 Output | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.00 Modify | 0.0011895 | 0.0011895 | 0.0011895 | 0.0 | 0.01 Other | | 0.2501 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136959 ave 136959 max 136959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136959 Ave neighs/atom = 1180.68 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 : 456220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456220 -13.75823 -13.75823 9.2778975 -2.7856364 1.8191521 28.800177 -13.75823 0 456300 -13.758625 -13.758625 -0.49742845 -0.92488807 0.62376945 -1.1911667 -13.758625 0 456400 -13.758628 -13.758628 -0.036149709 -0.037331067 -0.053715486 -0.017402574 -13.758628 0 456500 -13.758628 -13.758628 -0.024334117 -0.0097900939 -0.0082750091 -0.054937248 -13.758628 0 456600 -13.758628 -13.758628 0.00073979638 -0.00066140781 0.00098521595 0.001895581 -13.758628 0 456700 -13.758628 -13.758628 0.00053632601 0.0012641969 -0.00076981465 0.0011145958 -13.758628 0 456800 -13.758628 -13.758628 2.5009579e-05 -8.229868e-06 -1.4769066e-05 9.8027672e-05 -13.758628 0 456900 -13.758628 -13.758628 7.5565373e-07 -3.5786035e-06 3.407818e-06 2.4377466e-06 -13.758628 0 456927 -13.758628 -13.758628 -1.3600492e-09 -7.730423e-09 1.2639717e-09 2.3863037e-09 -13.758628 0 Loop time of 12.9099 on 1 procs for 707 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7582298345 -13.7586284306 -13.7586284306 Force two-norm initial, final = 0.0957262 5.27723e-10 Force max component initial, final = 0.0933622 9.99154e-11 Final line search alpha, max atom move = 0.5 4.99577e-11 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.623 | 12.623 | 12.623 | 0.0 | 97.78 Neigh | 0.028163 | 0.028163 | 0.028163 | 0.0 | 0.22 Comm | 0.069155 | 0.069155 | 0.069155 | 0.0 | 0.54 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.01 Other | | 0.1882 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136927 ave 136927 max 136927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136927 Ave neighs/atom = 1180.41 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 : 456927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456927 -13.754114 -13.754114 7.3953592 -2.3273965 1.4507875 23.062687 -13.754114 0 457000 -13.754368 -13.754368 -0.029247121 -0.078325951 -0.1523765 0.14296108 -13.754368 0 457100 -13.754371 -13.754371 0.0053671985 0.0023166921 0.0029922354 0.010792668 -13.754371 0 457200 -13.754371 -13.754371 0.0017920892 0.0010492821 0.0036516563 0.0006753291 -13.754371 0 457300 -13.754371 -13.754371 -0.00087271057 -0.0042538566 0.0018016952 -0.00016597033 -13.754371 0 457400 -13.754371 -13.754371 -8.0729117e-05 -0.00011326763 -3.2740128e-05 -9.6179597e-05 -13.754371 0 457500 -13.754371 -13.754371 4.6658705e-07 2.2261762e-07 1.0406566e-06 1.3648698e-07 -13.754371 0 457581 -13.754371 -13.754371 3.4108203e-07 -4.5117674e-08 5.423637e-07 5.2600007e-07 -13.754371 0 Loop time of 11.9778 on 1 procs for 654 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 = -13.7541136222 -13.75437085 -13.75437085 Force two-norm initial, final = 0.0766822 2.45696e-09 Force max component initial, final = 0.0747883 1.75924e-09 Final line search alpha, max atom move = 1 1.75924e-09 Iterations, force evaluations = 654 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.685 | 11.685 | 11.685 | 0.0 | 97.56 Neigh | 0.053251 | 0.053251 | 0.053251 | 0.0 | 0.44 Comm | 0.065145 | 0.065145 | 0.065145 | 0.0 | 0.54 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.01 Other | | 0.1733 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136879 ave 136879 max 136879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136879 Ave neighs/atom = 1179.99 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 : 457581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457581 -13.75105 -13.75105 5.4576658 -1.8536582 1.0561065 17.170549 -13.75105 0 457600 -13.751177 -13.751177 -0.41799576 -0.30530835 -0.60777064 -0.34090828 -13.751177 0 457700 -13.751193 -13.751193 0.66337172 0.13930213 0.28881842 1.5619946 -13.751193 0 457800 -13.751194 -13.751194 -0.0074354235 -0.012458488 -0.0096865935 -0.00016118894 -13.751194 0 457900 -13.751194 -13.751194 0.032267353 0.084292607 0.018971197 -0.0064617448 -13.751194 0 458000 -13.751194 -13.751194 0.0009568504 0.0059158587 0.007216785 -0.010262092 -13.751194 0 458100 -13.751194 -13.751194 -0.00015589598 0.00097347302 0.0018868456 -0.0033280066 -13.751194 0 458200 -13.751194 -13.751194 -0.0011357544 0.00011007927 0.0013315891 -0.0048489315 -13.751194 0 458300 -13.751194 -13.751194 -0.00077132284 0.00050714341 -0.0022673056 -0.00055380635 -13.751194 0 458400 -13.751194 -13.751194 -6.5356542e-05 0.00033674335 4.7684895e-05 -0.00058049787 -13.751194 0 458500 -13.751194 -13.751194 -0.0002442032 -0.00048124881 -6.6920337e-06 -0.00024466877 -13.751194 0 458600 -13.751194 -13.751194 -0.00032598868 -0.00073896406 0.00016936431 -0.00040836631 -13.751194 0 458700 -13.751194 -13.751194 -8.3389407e-05 -9.6531538e-05 8.3437688e-05 -0.00023707437 -13.751194 0 458800 -13.751194 -13.751194 -6.4028178e-06 -5.1670063e-06 -9.6352947e-06 -4.4061522e-06 -13.751194 0 458900 -13.751194 -13.751194 -2.2643026e-09 -1.3921645e-08 -4.0804872e-09 1.1209224e-08 -13.751194 0 458952 -13.751194 -13.751194 -5.6654132e-10 2.1747376e-09 1.0146316e-09 -4.8889931e-09 -13.751194 0 Loop time of 24.7259 on 1 procs for 1371 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 = -13.751049824 -13.7511944707 -13.7511944707 Force two-norm initial, final = 0.0571306 1.85637e-11 Force max component initial, final = 0.0556967 1.58586e-11 Final line search alpha, max atom move = 1 1.58586e-11 Iterations, force evaluations = 1371 2737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.194 | 24.194 | 24.194 | 0.0 | 97.85 Neigh | 0.033294 | 0.033294 | 0.033294 | 0.0 | 0.13 Comm | 0.13383 | 0.13383 | 0.13383 | 0.0 | 0.54 Output | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.00 Modify | 0.0017443 | 0.0017443 | 0.0017443 | 0.0 | 0.01 Other | | 0.3622 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136919 ave 136919 max 136919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136919 Ave neighs/atom = 1180.34 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 : 458952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458952 -13.749018 -13.749018 3.6404842 -1.203287 0.73602226 11.388717 -13.749018 0 459000 -13.749079 -13.749079 -0.13797846 -0.23015833 -0.13707106 -0.046705985 -13.749079 0 459100 -13.74908 -13.74908 0.10292127 0.25682562 0.09042799 -0.038489805 -13.74908 0 459200 -13.749081 -13.749081 -0.070695642 -0.066235674 0.047223744 -0.19307499 -13.749081 0 459300 -13.749082 -13.749082 0.024433386 -0.016882672 -0.026374058 0.11655689 -13.749082 0 459400 -13.749082 -13.749082 0.00040124991 -0.0018321105 0.00047001844 0.0025658418 -13.749082 0 459500 -13.749082 -13.749082 0.0012287089 0.0013384594 0.0014342949 0.0009133725 -13.749082 0 459600 -13.749082 -13.749082 -0.00017165905 -0.00023618925 -0.00025005778 -2.8730126e-05 -13.749082 0 459664 -13.749082 -13.749082 -4.0402483e-06 -3.5649312e-06 -3.4516791e-06 -5.1041345e-06 -13.749082 0 Loop time of 12.9835 on 1 procs for 712 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7490175465 -13.749082009 -13.749082009 Force two-norm initial, final = 0.0378912 2.62954e-07 Force max component initial, final = 0.0369498 4.85761e-08 Final line search alpha, max atom move = 0.5 2.4288e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.705 | 12.705 | 12.705 | 0.0 | 97.85 Neigh | 0.016506 | 0.016506 | 0.016506 | 0.0 | 0.13 Comm | 0.070467 | 0.070467 | 0.070467 | 0.0 | 0.54 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.01 Other | | 0.1907 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136951 ave 136951 max 136951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136951 Ave neighs/atom = 1180.61 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 : 459664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459664 -13.747998 -13.747998 1.805014 -0.63966847 0.36107731 5.693633 -13.747998 0 459700 -13.748014 -13.748014 -1.0227104 -1.4285013 -0.81217395 -0.82745591 -13.748014 0 459800 -13.748014 -13.748014 -0.038372562 0.0051102517 -0.055153897 -0.065074042 -13.748014 0 459900 -13.748014 -13.748014 -0.0034905402 -0.013822082 0.0032067548 0.00014370621 -13.748014 0 460000 -13.748014 -13.748014 -0.0017268858 0.00078848909 -0.0068241977 0.00085505125 -13.748014 0 460100 -13.748014 -13.748014 8.9382524e-05 0.00010148569 8.9453675e-05 7.720821e-05 -13.748014 0 460200 -13.748014 -13.748014 -8.1283084e-07 2.1479668e-05 6.8445198e-06 -3.0762681e-05 -13.748014 0 460300 -13.748014 -13.748014 -4.7757742e-06 -3.2391511e-06 -5.5324643e-06 -5.5557072e-06 -13.748014 0 460400 -13.748014 -13.748014 -1.2239721e-07 -2.6674789e-07 7.9495348e-07 -8.9539723e-07 -13.748014 0 460500 -13.748014 -13.748014 -8.1448757e-10 -3.7496721e-09 -8.3809547e-10 2.1443048e-09 -13.748014 0 460600 -13.748014 -13.748014 1.3038028e-10 1.2691923e-10 1.3562552e-10 1.2859608e-10 -13.748014 0 460608 -13.748014 -13.748014 -3.2579371e-11 -1.8309984e-11 -5.382827e-11 -2.5599859e-11 -13.748014 0 Loop time of 17.2718 on 1 procs for 944 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7479978309 -13.7480142691 -13.7480142691 Force two-norm initial, final = 0.0189572 2.65258e-13 Force max component initial, final = 0.0184752 1.74678e-13 Final line search alpha, max atom move = 1 1.74678e-13 Iterations, force evaluations = 944 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.912 | 16.912 | 16.912 | 0.0 | 97.91 Neigh | 0.01205 | 0.01205 | 0.01205 | 0.0 | 0.07 Comm | 0.092114 | 0.092114 | 0.092114 | 0.0 | 0.53 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.0011637 | 0.0011637 | 0.0011637 | 0.0 | 0.01 Other | | 0.2545 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136847 ave 136847 max 136847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136847 Ave neighs/atom = 1179.72 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460608 -13.747981 -13.747981 0.071043198 0.016770148 0.011580629 0.18477882 -13.747981 0 460700 -13.747981 -13.747981 -0.00034108686 -0.00040474702 -0.00019143418 -0.00042707939 -13.747981 0 460800 -13.747981 -13.747981 -1.177764e-05 -5.9223033e-05 -4.0209077e-06 2.7911022e-05 -13.747981 0 460877 -13.747981 -13.747981 -4.4870227e-07 -3.6472549e-07 -1.0032277e-06 2.1846364e-08 -13.747981 0 Loop time of 4.9451 on 1 procs for 269 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 = -13.7479808051 -13.7479808221 -13.7479808221 Force two-norm initial, final = 0.000613466 3.48796e-09 Force max component initial, final = 0.000599631 3.25561e-09 Final line search alpha, max atom move = 1 3.25561e-09 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8461 | 4.8461 | 4.8461 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026073 | 0.026073 | 0.026073 | 0.0 | 0.53 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.01 Other | | 0.0725 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136777 ave 136777 max 136777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136777 Ave neighs/atom = 1179.11 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460877 -13.748967 -13.748967 -1.6314457 0.61212696 -0.33015536 -5.1763088 -13.748967 0 460900 -13.74898 -13.74898 -0.46210475 -0.48446817 -0.26939498 -0.6324511 -13.74898 0 461000 -13.748981 -13.748981 -0.1228244 -0.082926664 -0.13517159 -0.15037494 -13.748981 0 461100 -13.748981 -13.748981 0.016887981 -0.012824564 -0.062901344 0.12638985 -13.748981 0 461200 -13.748981 -13.748981 0.020777374 0.023450707 0.046700501 -0.0078190858 -13.748981 0 461300 -13.748981 -13.748981 -0.0062940009 -0.0097212365 -0.0012259095 -0.0079348567 -13.748981 0 461400 -13.748981 -13.748981 0.001206558 0.00024001423 0.0025384511 0.00084120857 -13.748981 0 461500 -13.748981 -13.748981 -2.822489e-07 -0.00022990482 4.7849528e-05 0.00018120855 -13.748981 0 461594 -13.748981 -13.748981 6.9167615e-08 2.5029338e-07 1.6053409e-07 -2.0332462e-07 -13.748981 0 Loop time of 13.125 on 1 procs for 717 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7489671188 -13.7489812691 -13.7489812691 Force two-norm initial, final = 0.0172479 1.53012e-08 Force max component initial, final = 0.0167978 3.17623e-09 Final line search alpha, max atom move = 0.5 1.58811e-09 Iterations, force evaluations = 717 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.852 | 12.852 | 12.852 | 0.0 | 97.92 Neigh | 0.0076332 | 0.0076332 | 0.0076332 | 0.0 | 0.06 Comm | 0.070622 | 0.070622 | 0.070622 | 0.0 | 0.54 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.01 Other | | 0.1935 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136737 ave 136737 max 136737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136737 Ave neighs/atom = 1178.77 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461594 -13.750968 -13.750968 -3.3067508 1.1657407 -0.65289452 -10.433099 -13.750968 0 461600 -13.751007 -13.751007 -1.1006737 -1.2666274 -0.5366886 -1.4987051 -13.751007 0 461700 -13.751025 -13.751025 -0.16697001 -0.072784976 -0.07803382 -0.35009124 -13.751025 0 461800 -13.751026 -13.751026 0.092715566 0.10199692 0.092508789 0.083640989 -13.751026 0 461900 -13.751026 -13.751026 -0.027400657 -0.054032205 -0.042605525 0.014435759 -13.751026 0 462000 -13.751026 -13.751026 -0.0047368326 0.0038350629 0.00035840262 -0.018403963 -13.751026 0 462100 -13.751026 -13.751026 0.024647119 0.028393739 0.032877263 0.012670354 -13.751026 0 462200 -13.751026 -13.751026 0.00050497563 -0.0025319436 -0.0013380636 0.0053849341 -13.751026 0 462300 -13.751026 -13.751026 -0.0019117637 -0.0021593551 -0.0016469133 -0.0019290228 -13.751026 0 462400 -13.751026 -13.751026 -0.00013367293 -0.00022045897 -0.00017100563 -9.5541892e-06 -13.751026 0 462500 -13.751026 -13.751026 1.5203868e-06 1.4570758e-05 -1.335205e-05 3.3424524e-06 -13.751026 0 462600 -13.751026 -13.751026 7.3837816e-06 7.1031636e-06 7.2427791e-06 7.8054021e-06 -13.751026 0 462655 -13.751026 -13.751026 8.1786204e-10 -9.9707461e-08 -8.6795475e-09 1.1084059e-07 -13.751026 0 Loop time of 19.3488 on 1 procs for 1061 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7509683048 -13.7510264235 -13.7510264235 Force two-norm initial, final = 0.034731 5.77314e-10 Force max component initial, final = 0.0338545 3.59669e-10 Final line search alpha, max atom move = 0.5 1.79834e-10 Iterations, force evaluations = 1061 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.931 | 18.931 | 18.931 | 0.0 | 97.84 Neigh | 0.029221 | 0.029221 | 0.029221 | 0.0 | 0.15 Comm | 0.1038 | 0.1038 | 0.1038 | 0.0 | 0.54 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.0013311 | 0.0013311 | 0.0013311 | 0.0 | 0.01 Other | | 0.2826 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136769 ave 136769 max 136769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136769 Ave neighs/atom = 1179.04 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 : 462655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462655 -13.754003 -13.754003 -4.9717355 1.6287446 -0.97186272 -15.572088 -13.754003 0 462700 -13.754129 -13.754129 -1.3590774 -1.3348943 -1.5557642 -1.1865738 -13.754129 0 462800 -13.754133 -13.754133 -0.090697953 -0.15330327 -0.16549906 0.046708476 -13.754133 0 462900 -13.754133 -13.754133 -0.089181848 -0.027736314 -0.10403176 -0.13577748 -13.754133 0 463000 -13.754134 -13.754134 -0.10023139 -0.080886801 -0.14330729 -0.076500086 -13.754134 0 463100 -13.754134 -13.754134 -0.018936009 -0.0064566255 -0.05691588 0.0065644786 -13.754134 0 463200 -13.754134 -13.754134 -0.00081996955 -0.00070950852 -0.00094833772 -0.00080206241 -13.754134 0 463238 -13.754134 -13.754134 -3.2578238e-05 7.1881333e-05 -4.6786228e-05 -0.00012282982 -13.754134 0 Loop time of 10.664 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 = -13.7540030203 -13.7541343412 -13.7541343412 Force two-norm initial, final = 0.0517922 1.089e-06 Force max component initial, final = 0.0505231 3.98518e-07 Final line search alpha, max atom move = 1 3.98518e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.401 | 10.401 | 10.401 | 0.0 | 97.53 Neigh | 0.046767 | 0.046767 | 0.046767 | 0.0 | 0.44 Comm | 0.059211 | 0.059211 | 0.059211 | 0.0 | 0.56 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.00 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.01 Other | | 0.1565 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136825 ave 136825 max 136825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136825 Ave neighs/atom = 1179.53 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 : 463238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463238 -13.758091 -13.758091 -6.4977394 2.0986263 -1.2589156 -20.332929 -13.758091 0 463300 -13.758316 -13.758316 0.2173908 0.33202544 0.05146201 0.26868494 -13.758316 0 463400 -13.75832 -13.75832 -0.17893293 -0.29758132 -0.18981159 -0.049405874 -13.75832 0 463500 -13.758321 -13.758321 -0.050057539 -0.29150732 -0.066981941 0.20831665 -13.758321 0 463600 -13.758322 -13.758322 -0.17876008 -0.20574199 -0.32441664 -0.0061216073 -13.758322 0 463700 -13.758322 -13.758322 0.051264994 0.0031878942 0.015875786 0.1347313 -13.758322 0 463800 -13.758322 -13.758322 0.01665012 0.044538737 0.014167916 -0.0087562928 -13.758322 0 463900 -13.758322 -13.758322 -0.01089865 -0.01121586 0.0016061412 -0.023086231 -13.758322 0 464000 -13.758322 -13.758322 0.0021250401 -0.00033384379 0.0011127022 0.0055962619 -13.758322 0 464100 -13.758322 -13.758322 -0.00018435126 -8.3947262e-05 2.2206471e-05 -0.00049131298 -13.758322 0 464111 -13.758322 -13.758322 -7.0109347e-05 -3.6021719e-05 -5.5391012e-05 -0.00011891531 -13.758322 0 Loop time of 16.1548 on 1 procs for 873 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 = -13.7580905705 -13.7583219442 -13.7583219442 Force two-norm initial, final = 0.0676296 5.01318e-07 Force max component initial, final = 0.0659557 3.85738e-07 Final line search alpha, max atom move = 1 3.85738e-07 Iterations, force evaluations = 873 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.785 | 15.785 | 15.785 | 0.0 | 97.71 Neigh | 0.045112 | 0.045112 | 0.045112 | 0.0 | 0.28 Comm | 0.087065 | 0.087065 | 0.087065 | 0.0 | 0.54 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.01 Other | | 0.2359 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136881 ave 136881 max 136881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136881 Ave neighs/atom = 1180.01 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 : 464111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464111 -13.763239 -13.763239 -8.0401916 2.3841221 -1.5383467 -24.96635 -13.763239 0 464200 -13.763593 -13.763593 0.11291872 0.13717089 0.18231243 0.019272835 -13.763593 0 464300 -13.763595 -13.763595 -0.00093580211 0.013186325 0.0046675483 -0.02066128 -13.763595 0 464400 -13.763595 -13.763595 -0.011333561 -0.0097617347 -0.0096275111 -0.014611436 -13.763595 0 464500 -13.763595 -13.763595 0.0017704175 0.002872759 0.00037676859 0.0020617249 -13.763595 0 464600 -13.763595 -13.763595 -0.00050048938 0.002693001 0.0011212368 -0.0053157059 -13.763595 0 464700 -13.763595 -13.763595 -0.00058431266 -0.0012937331 -7.4227989e-05 -0.00038497686 -13.763595 0 464788 -13.763595 -13.763595 0.00054103742 0.00038683034 0.0010835835 0.00015269839 -13.763595 0 Loop time of 12.5233 on 1 procs for 677 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 = -13.7632394299 -13.7635949448 -13.7635949448 Force two-norm initial, final = 0.0829723 3.77672e-06 Force max component initial, final = 0.0809634 3.51289e-06 Final line search alpha, max atom move = 1 3.51289e-06 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.19 | 12.19 | 12.19 | 0.0 | 97.34 Neigh | 0.080551 | 0.080551 | 0.080551 | 0.0 | 0.64 Comm | 0.069781 | 0.069781 | 0.069781 | 0.0 | 0.56 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.01 Other | | 0.1821 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136953 ave 136953 max 136953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136953 Ave neighs/atom = 1180.63 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464788 -13.769429 -13.769429 -9.4757562 2.5593649 -1.8353838 -29.15125 -13.769429 0 464800 -13.769842 -13.769842 -2.4622111 0.60460476 5.5025914 -13.49383 -13.769842 0 464900 -13.769922 -13.769922 0.34334625 0.39681915 0.43015436 0.20306523 -13.769922 0 465000 -13.769923 -13.769923 -0.12521563 -0.38981406 0.053248178 -0.039081015 -13.769923 0 465100 -13.769924 -13.769924 0.038747219 0.08051298 0.10886507 -0.073136398 -13.769924 0 465200 -13.769924 -13.769924 0.033420365 0.06522099 0.079323788 -0.044283682 -13.769924 0 465300 -13.769924 -13.769924 -0.0047318269 0.0015739486 0.013947534 -0.029716964 -13.769924 0 465400 -13.769924 -13.769924 -0.004993073 -0.0018061024 -0.0038888621 -0.0092842544 -13.769924 0 465500 -13.769924 -13.769924 4.0031538e-05 0.00034501304 0.00031904245 -0.00054396088 -13.769924 0 465600 -13.769924 -13.769924 -0.00013386527 -0.00016589842 -0.0001136724 -0.00012202499 -13.769924 0 465700 -13.769924 -13.769924 -6.1261754e-06 -3.6881611e-06 -7.7143916e-06 -6.9759735e-06 -13.769924 0 465800 -13.769924 -13.769924 -2.7105299e-07 -2.7992471e-07 2.0359893e-06 -2.5692236e-06 -13.769924 0 465849 -13.769924 -13.769924 1.9835399e-10 2.5456749e-08 -1.7499507e-08 -7.36218e-09 -13.769924 0 Loop time of 19.4661 on 1 procs for 1061 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7694291164 -13.769924234 -13.769924234 Force two-norm initial, final = 0.0968174 1.25107e-10 Force max component initial, final = 0.0945028 8.24882e-11 Final line search alpha, max atom move = 0.5 4.12441e-11 Iterations, force evaluations = 1061 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.014 | 19.014 | 19.014 | 0.0 | 97.68 Neigh | 0.056521 | 0.056521 | 0.056521 | 0.0 | 0.29 Comm | 0.10664 | 0.10664 | 0.10664 | 0.0 | 0.55 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.00 Modify | 0.001323 | 0.001323 | 0.001323 | 0.0 | 0.01 Other | | 0.2871 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137091 ave 137091 max 137091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137091 Ave neighs/atom = 1181.82 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 : 465849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465849 -13.776571 -13.776571 -10.702851 2.5716462 -2.0737438 -32.606457 -13.776571 0 465900 -13.777174 -13.777174 -1.3165524 0.094686333 -1.9338108 -2.1105327 -13.777174 0 466000 -13.777203 -13.777203 -0.037822112 -0.037745161 -0.037963363 -0.03775781 -13.777203 0 466100 -13.777203 -13.777203 0.15713437 0.15546018 0.11906389 0.19687903 -13.777203 0 466200 -13.777203 -13.777203 -0.0014610966 -0.001535723 -0.0015304269 -0.0013171398 -13.777203 0 466300 -13.777203 -13.777203 -0.00020044988 -0.00013780951 0.00056097392 -0.001024514 -13.777203 0 466400 -13.777203 -13.777203 -9.6394831e-08 -2.8940253e-07 -1.1635832e-06 1.1638013e-06 -13.777203 0 466500 -13.777203 -13.777203 9.4485839e-08 1.1500425e-07 1.3924049e-07 2.9212776e-08 -13.777203 0 466600 -13.777203 -13.777203 7.7499755e-10 2.9806396e-10 1.5042958e-09 5.2263287e-10 -13.777203 0 466647 -13.777203 -13.777203 -3.8923872e-10 -1.7346345e-09 -2.0094488e-10 7.6786318e-10 -13.777203 0 Loop time of 14.8056 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 = -13.7765711646 -13.7772034628 -13.7772034628 Force two-norm initial, final = 0.108214 6.78185e-12 Force max component initial, final = 0.105662 5.61821e-12 Final line search alpha, max atom move = 1 5.61821e-12 Iterations, force evaluations = 798 1593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.427 | 14.427 | 14.427 | 0.0 | 97.44 Neigh | 0.077491 | 0.077491 | 0.077491 | 0.0 | 0.52 Comm | 0.082553 | 0.082553 | 0.082553 | 0.0 | 0.56 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.01 Other | | 0.2177 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137045 ave 137045 max 137045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137045 Ave neighs/atom = 1181.42 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 : 466647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466647 -13.784446 -13.784446 -11.49187 2.434099 -2.1746063 -34.735101 -13.784446 0 466700 -13.785137 -13.785137 -0.41237577 1.1279757 -2.3065686 -0.058534354 -13.785137 0 466800 -13.785172 -13.785172 0.56269128 0.60025043 0.4770823 0.61074111 -13.785172 0 466900 -13.785175 -13.785175 -0.10401164 0.12072957 0.022264206 -0.45502869 -13.785175 0 467000 -13.785177 -13.785177 0.5509664 -0.33202591 -0.194527 2.1794521 -13.785177 0 467100 -13.78518 -13.78518 0.00077292822 0.0002682528 0.0076925414 -0.0056420095 -13.78518 0 467200 -13.78518 -13.78518 0.0020194999 0.0056365306 0.0017459826 -0.0013240136 -13.78518 0 467300 -13.78518 -13.78518 0.0023634706 0.0018956407 0.0040726431 0.001122128 -13.78518 0 467400 -13.78518 -13.78518 -0.00012456704 -0.00030605078 0.00012579758 -0.00019344791 -13.78518 0 467500 -13.78518 -13.78518 -1.0975224e-05 -2.0687975e-05 -1.9276916e-06 -1.0310006e-05 -13.78518 0 467600 -13.78518 -13.78518 -4.5754832e-07 -2.1071648e-06 6.2697599e-07 1.0754389e-07 -13.78518 0 467700 -13.78518 -13.78518 -7.4793772e-08 -5.0235683e-08 -3.0013364e-08 -1.4413227e-07 -13.78518 0 467704 -13.78518 -13.78518 -1.3430451e-10 4.6793581e-09 -3.7110322e-09 -1.3712394e-09 -13.78518 0 Loop time of 19.3231 on 1 procs for 1057 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7844456216 -13.785179912 -13.785179912 Force two-norm initial, final = 0.115205 3.59638e-10 Force max component initial, final = 0.112511 7.72675e-11 Final line search alpha, max atom move = 0.5 3.86337e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.854 | 18.854 | 18.854 | 0.0 | 97.57 Neigh | 0.077986 | 0.077986 | 0.077986 | 0.0 | 0.40 Comm | 0.10665 | 0.10665 | 0.10665 | 0.0 | 0.55 Output | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.00 Modify | 0.0013039 | 0.0013039 | 0.0013039 | 0.0 | 0.01 Other | | 0.2828 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137078 ave 137078 max 137078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137078 Ave neighs/atom = 1181.71 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 : 467704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467704 -13.792613 -13.792613 -11.680223 2.0064914 -2.1321256 -34.915036 -13.792613 0 467800 -13.793336 -13.793336 -0.94853259 -1.4109299 -0.88756572 -0.54710218 -13.793336 0 467900 -13.793355 -13.793355 -0.41320816 0.068691427 -0.096709293 -1.2116066 -13.793355 0 468000 -13.793362 -13.793362 -0.61803529 -0.62282037 -0.4665932 -0.7646923 -13.793362 0 468100 -13.793366 -13.793366 -0.16094964 0.00035911057 -0.052620319 -0.43058772 -13.793366 0 468200 -13.793367 -13.793367 -0.035250274 0.02312209 -0.006134471 -0.12273844 -13.793367 0 468300 -13.793367 -13.793367 0.038379446 0.029429475 0.073734492 0.01197437 -13.793367 0 468400 -13.793367 -13.793367 0.015321071 0.011042427 0.041600049 -0.0066792633 -13.793367 0 468500 -13.793367 -13.793367 -0.02181047 -0.040172112 -0.019969011 -0.0052902876 -13.793367 0 468600 -13.793367 -13.793367 0.0044339367 0.027703827 0.0049168784 -0.019318895 -13.793367 0 468700 -13.793367 -13.793367 0.0019508215 -0.0023944176 0.0013185909 0.006928291 -13.793367 0 468800 -13.793367 -13.793367 0.00012793686 0.00060136672 0.00020444171 -0.00042199786 -13.793367 0 468900 -13.793367 -13.793367 2.5459874e-05 -1.115166e-05 -0.00027941839 0.00036694967 -13.793367 0 469000 -13.793367 -13.793367 -3.0370883e-05 5.9622173e-05 -1.6881443e-05 -0.00013385338 -13.793367 0 469100 -13.793367 -13.793367 1.6717038e-05 1.5163599e-05 -1.9620217e-05 5.4607732e-05 -13.793367 0 469112 -13.793367 -13.793367 -7.5892386e-08 -9.3073862e-08 -4.1056818e-08 -9.3546479e-08 -13.793367 0 Loop time of 25.9055 on 1 procs for 1408 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7926131553 -13.7933666009 -13.7933666009 Force two-norm initial, final = 0.1157 1.92916e-08 Force max component initial, final = 0.113042 4.11756e-09 Final line search alpha, max atom move = 0.5 2.05878e-09 Iterations, force evaluations = 1408 2811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.235 | 25.235 | 25.235 | 0.0 | 97.41 Neigh | 0.14431 | 0.14431 | 0.14431 | 0.0 | 0.56 Comm | 0.14498 | 0.14498 | 0.14498 | 0.0 | 0.56 Output | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.00 Modify | 0.0017622 | 0.0017622 | 0.0017622 | 0.0 | 0.01 Other | | 0.3789 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137254 ave 137254 max 137254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137254 Ave neighs/atom = 1183.22 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 : 469112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469112 -13.800316 -13.800316 -10.775097 1.3141154 -1.7764225 -31.862985 -13.800316 0 469200 -13.800939 -13.800939 -1.2179382 -1.02163 -1.1654004 -1.4667843 -13.800939 0 469300 -13.800946 -13.800946 0.036422835 -0.085147782 0.31673671 -0.12232043 -13.800946 0 469400 -13.800948 -13.800948 0.34541515 0.1339441 0.33259854 0.56970281 -13.800948 0 469500 -13.800952 -13.800952 -0.29964015 -0.25827819 -0.10440524 -0.53623702 -13.800952 0 469600 -13.800952 -13.800952 0.00014617142 -0.0032334868 -0.012624083 0.016296084 -13.800952 0 469693 -13.800952 -13.800952 -9.2224021e-05 0.00062194598 0.00089363081 -0.0017922488 -13.800952 0 Loop time of 10.5666 on 1 procs for 581 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8003163751 -13.8009517858 -13.8009517858 Force two-norm initial, final = 0.105488 7.11608e-06 Force max component initial, final = 0.103114 5.80045e-06 Final line search alpha, max atom move = 1 5.80045e-06 Iterations, force evaluations = 581 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.281 | 10.281 | 10.281 | 0.0 | 97.29 Neigh | 0.071591 | 0.071591 | 0.071591 | 0.0 | 0.68 Comm | 0.059613 | 0.059613 | 0.059613 | 0.0 | 0.56 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.01 Other | | 0.1539 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137334 ave 137334 max 137334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137334 Ave neighs/atom = 1183.91 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 : 469693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469693 -13.806429 -13.806429 -8.4025514 0.40987974 -1.0164806 -24.601053 -13.806429 0 469700 -13.806682 -13.806682 -0.5953907 -1.1850075 -1.2530247 0.65186003 -13.806682 0 469800 -13.806805 -13.806805 -0.0091644724 -0.010852666 -0.045291481 0.028650729 -13.806805 0 469900 -13.806805 -13.806805 -0.044897954 -0.082594899 0.065495311 -0.11759428 -13.806805 0 470000 -13.806805 -13.806805 0.014907339 0.014747008 0.023163289 0.0068117202 -13.806805 0 470100 -13.806805 -13.806805 0.00018019607 0.00024937416 0.00036009106 -6.8877002e-05 -13.806805 0 470200 -13.806805 -13.806805 8.5390155e-06 -3.5786299e-05 -3.8641178e-06 6.5267464e-05 -13.806805 0 470300 -13.806805 -13.806805 -2.4271296e-07 -2.5506871e-07 -1.5081251e-07 -3.2225767e-07 -13.806805 0 470400 -13.806805 -13.806805 -3.2283589e-10 -1.4739093e-09 3.0332011e-10 2.0208156e-10 -13.806805 0 470405 -13.806805 -13.806805 -2.1436938e-10 -3.010515e-10 1.2767166e-09 -1.6187732e-09 -13.806805 0 Loop time of 12.949 on 1 procs for 712 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8064285663 -13.8068050833 -13.8068050833 Force two-norm initial, final = 0.0813429 3.048e-11 Force max component initial, final = 0.0795812 6.45708e-12 Final line search alpha, max atom move = 0.5 3.22854e-12 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.63 | 12.63 | 12.63 | 0.0 | 97.53 Neigh | 0.058562 | 0.058562 | 0.058562 | 0.0 | 0.45 Comm | 0.071203 | 0.071203 | 0.071203 | 0.0 | 0.55 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.01 Other | | 0.1886 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137326 ave 137326 max 137326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137326 Ave neighs/atom = 1183.84 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 : 470405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470405 -13.809666 -13.809666 -4.4009911 -0.74966028 0.19640728 -12.64972 -13.809666 0 470500 -13.809762 -13.809762 0.023502547 0.38688261 0.27590708 -0.59228205 -13.809762 0 470600 -13.809763 -13.809763 -0.017472727 -0.015745162 -0.012521898 -0.024151121 -13.809763 0 470700 -13.809763 -13.809763 -0.0041115574 -0.0078537869 -0.00094398151 -0.0035369037 -13.809763 0 470775 -13.809763 -13.809763 -4.3252717e-05 -5.67256e-05 -6.9024487e-05 -4.0080653e-06 -13.809763 0 Loop time of 6.7438 on 1 procs for 370 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8096660663 -13.8097626471 -13.8097626471 Force two-norm initial, final = 0.0418613 6.07542e-07 Force max component initial, final = 0.040908 2.23186e-07 Final line search alpha, max atom move = 0.5 1.11593e-07 Iterations, force evaluations = 370 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5821 | 6.5821 | 6.5821 | 0.0 | 97.60 Neigh | 0.026509 | 0.026509 | 0.026509 | 0.0 | 0.39 Comm | 0.037559 | 0.037559 | 0.037559 | 0.0 | 0.56 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.00 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.01 Other | | 0.09714 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137318 ave 137318 max 137318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137318 Ave neighs/atom = 1183.78 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 : 470775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470775 -13.809175 -13.809175 0.84377478 -1.8516115 1.6924099 2.6905259 -13.809175 0 470800 -13.809179 -13.809179 -0.10390942 -0.064620673 -0.053026021 -0.19408158 -13.809179 0 470900 -13.80918 -13.80918 -0.030601262 -0.033716676 -0.031983564 -0.026103546 -13.80918 0 471000 -13.80918 -13.80918 -0.006068562 -0.0059173821 -0.0050112715 -0.0072770325 -13.80918 0 471100 -13.80918 -13.80918 -0.002145438 -0.0012825984 -0.0014706887 -0.0036830269 -13.80918 0 471200 -13.80918 -13.80918 0.0014497649 0.0021053473 0.0019616105 0.00028233704 -13.80918 0 471300 -13.80918 -13.80918 -0.0025192161 -0.0024193055 -0.0027755706 -0.0023627722 -13.80918 0 471400 -13.80918 -13.80918 0.0012724825 0.00075446952 0.00097442278 0.0020885551 -13.80918 0 471500 -13.80918 -13.80918 -5.3075542e-06 -1.5030956e-05 -3.9461259e-05 3.8569553e-05 -13.80918 0 471600 -13.80918 -13.80918 -9.0267813e-05 -9.3780131e-05 -5.224825e-05 -0.00012477506 -13.80918 0 471700 -13.80918 -13.80918 -1.6266991e-06 4.6823587e-06 5.1147284e-05 -6.070974e-05 -13.80918 0 471800 -13.80918 -13.80918 8.170605e-06 7.0551942e-06 9.2452229e-06 8.2113979e-06 -13.80918 0 471832 -13.80918 -13.80918 -3.5357298e-09 1.5367506e-07 -2.1743144e-07 5.3149193e-08 -13.80918 0 Loop time of 19.0729 on 1 procs for 1057 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8091751134 -13.8091795919 -13.8091795919 Force two-norm initial, final = 0.0120322 1.62875e-08 Force max component initial, final = 0.00869962 3.77409e-09 Final line search alpha, max atom move = 0.5 1.88704e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.687 | 18.687 | 18.687 | 0.0 | 97.97 Neigh | 0.004318 | 0.004318 | 0.004318 | 0.0 | 0.02 Comm | 0.10087 | 0.10087 | 0.10087 | 0.0 | 0.53 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 0.0012813 | 0.0012813 | 0.0012813 | 0.0 | 0.01 Other | | 0.2795 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137334 ave 137334 max 137334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137334 Ave neighs/atom = 1183.91 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471832 -13.805163 -13.805163 6.0124585 -2.8683794 3.0773178 17.828437 -13.805163 0 471900 -13.805337 -13.805337 0.10256964 0.13159014 0.15751941 0.018599376 -13.805337 0 472000 -13.805339 -13.805339 -0.056848825 -0.081387662 -0.052337068 -0.036821745 -13.805339 0 472100 -13.80534 -13.80534 0.034434261 0.052379413 -0.023947797 0.074871165 -13.80534 0 472200 -13.80534 -13.80534 0.00017655493 -0.0017651988 0.0044678572 -0.0021729937 -13.80534 0 472300 -13.80534 -13.80534 0.0020679117 0.003321154 0.0014797983 0.0014027829 -13.80534 0 472400 -13.80534 -13.80534 7.7160766e-05 -0.00015655603 0.00025635122 0.00013168712 -13.80534 0 472500 -13.80534 -13.80534 -1.7379997e-05 -9.2402497e-07 -3.8399875e-05 -1.281609e-05 -13.80534 0 472544 -13.80534 -13.80534 -2.7055473e-07 -3.1225098e-07 -2.0093749e-07 -2.9847571e-07 -13.80534 0 Loop time of 13.075 on 1 procs for 712 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8051631417 -13.805339522 -13.805339522 Force two-norm initial, final = 0.0604511 5.40224e-08 Force max component initial, final = 0.0576485 1.30184e-08 Final line search alpha, max atom move = 0.5 6.50919e-09 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.782 | 12.782 | 12.782 | 0.0 | 97.76 Neigh | 0.029625 | 0.029625 | 0.029625 | 0.0 | 0.23 Comm | 0.071 | 0.071 | 0.071 | 0.0 | 0.54 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.01 Other | | 0.1915 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137238 ave 137238 max 137238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137238 Ave neighs/atom = 1183.09 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 : 472544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472544 -13.798808 -13.798808 9.9291435 -3.5514713 4.055166 29.283736 -13.798808 0 472600 -13.79924 -13.79924 -0.35515653 -0.49532635 0.062913152 -0.63305639 -13.79924 0 472700 -13.79925 -13.79925 -0.22950527 -0.041618695 -0.7570088 0.11011169 -13.79925 0 472800 -13.799253 -13.799253 -0.10405482 0.22334294 -0.22300739 -0.31250001 -13.799253 0 472900 -13.799256 -13.799256 0.13237717 0.13052837 0.13024339 0.13635975 -13.799256 0 473000 -13.799258 -13.799258 0.0085449603 0.036729415 -0.011199331 0.00010479725 -13.799258 0 473100 -13.799258 -13.799258 0.011956956 0.0095794557 0.0012676981 0.025023715 -13.799258 0 473200 -13.799258 -13.799258 0.00082605648 -9.4392979e-05 0.0023926062 0.00017995625 -13.799258 0 473300 -13.799258 -13.799258 -5.9397165e-05 -0.00023248671 -0.00043120193 0.00048549714 -13.799258 0 473331 -13.799258 -13.799258 0.00085684481 0.00025614109 -0.00035931725 0.0026737106 -13.799258 0 Loop time of 14.6407 on 1 procs for 787 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7988076201 -13.7992580319 -13.7992580319 Force two-norm initial, final = 0.0982901 8.80106e-06 Force max component initial, final = 0.0947074 8.64652e-06 Final line search alpha, max atom move = 1 8.64652e-06 Iterations, force evaluations = 787 1573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.281 | 14.281 | 14.281 | 0.0 | 97.55 Neigh | 0.062227 | 0.062227 | 0.062227 | 0.0 | 0.43 Comm | 0.08074 | 0.08074 | 0.08074 | 0.0 | 0.55 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.01 Other | | 0.2151 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137294 ave 137294 max 137294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137294 Ave neighs/atom = 1183.57 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 : 473331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473331 -13.791483 -13.791483 11.897275 -4.0083776 4.3568961 35.343305 -13.791483 0 473400 -13.792106 -13.792106 0.42766585 0.39433024 0.9465807 -0.057913402 -13.792106 0 473500 -13.792116 -13.792116 -0.00086215915 -0.044508269 0.041823207 9.8584658e-05 -13.792116 0 473600 -13.792116 -13.792116 0.0075092547 0.0093258691 0.0049570492 0.0082448457 -13.792116 0 473700 -13.792116 -13.792116 -0.022992761 -0.010254156 -0.030519798 -0.028204328 -13.792116 0 473800 -13.792116 -13.792116 -0.0041422566 -0.0080568761 -0.0041951439 -0.00017474976 -13.792116 0 473900 -13.792116 -13.792116 2.2978961e-05 -3.198996e-05 4.1686941e-05 5.9239903e-05 -13.792116 0 474000 -13.792116 -13.792116 0.00012399446 0.00016491532 0.00011158436 9.548369e-05 -13.792116 0 474037 -13.792116 -13.792116 -8.6127299e-10 1.8680117e-09 -1.4293258e-09 -3.0225048e-09 -13.792116 0 Loop time of 12.8748 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7914828693 -13.7921160204 -13.7921160204 Force two-norm initial, final = 0.118302 4.11451e-09 Force max component initial, final = 0.114341 7.68969e-10 Final line search alpha, max atom move = 0.5 3.84485e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.565 | 12.565 | 12.565 | 0.0 | 97.59 Neigh | 0.051047 | 0.051047 | 0.051047 | 0.0 | 0.40 Comm | 0.070755 | 0.070755 | 0.070755 | 0.0 | 0.55 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.00 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.01 Other | | 0.1871 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137218 ave 137218 max 137218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137218 Ave neighs/atom = 1182.91 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 : 474037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474037 -13.78745 -13.78745 7.2906067 1.6236196 -1.1705664 21.418767 -13.78745 0 474100 -13.787674 -13.787674 0.35694051 0.40852398 -0.19874015 0.8610377 -13.787674 0 474200 -13.787682 -13.787682 0.12908518 0.68919326 -0.17650412 -0.12543359 -13.787682 0 474300 -13.787686 -13.787686 0.30308246 0.23755408 0.016009871 0.65568344 -13.787686 0 474400 -13.787687 -13.787687 0.037897969 0.05195975 0.018559672 0.043174485 -13.787687 0 474500 -13.787688 -13.787688 -0.0017388844 -0.0031877043 -0.021477113 0.019448164 -13.787688 0 474600 -13.787688 -13.787688 -0.0019846785 -0.008848392 0.0018597526 0.0010346041 -13.787688 0 474700 -13.787688 -13.787688 6.9030885e-05 0.00018057198 -8.0338378e-05 0.00010685905 -13.787688 0 474772 -13.787688 -13.787688 -9.5107495e-06 1.5866592e-05 -1.8211964e-05 -2.6186876e-05 -13.787688 0 Loop time of 13.392 on 1 procs for 735 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7874496668 -13.7876878593 -13.7876878593 Force two-norm initial, final = 0.0710434 1.39426e-07 Force max component initial, final = 0.0693191 8.4748e-08 Final line search alpha, max atom move = 0.5 4.2374e-08 Iterations, force evaluations = 735 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.098 | 13.098 | 13.098 | 0.0 | 97.80 Neigh | 0.024873 | 0.024873 | 0.024873 | 0.0 | 0.19 Comm | 0.072343 | 0.072343 | 0.072343 | 0.0 | 0.54 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.01 Other | | 0.1958 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137124 ave 137124 max 137124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137124 Ave neighs/atom = 1182.1 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 : 474772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474772 -13.779486 -13.779486 12.731853 -3.7002445 3.5108136 38.384991 -13.779486 0 474800 -13.780136 -13.780136 1.143757 1.162195 1.0173095 1.2517666 -13.780136 0 474900 -13.780205 -13.780205 0.19609747 0.1837519 0.2870514 0.11748912 -13.780205 0 475000 -13.780207 -13.780207 -0.023841025 -0.0087322278 -0.012571518 -0.050219329 -13.780207 0 475100 -13.780207 -13.780207 -0.05167326 -0.054770891 -0.028990446 -0.071258445 -13.780207 0 475200 -13.780207 -13.780207 -0.0008689655 0.0002134769 -0.0028313001 1.0926649e-05 -13.780207 0 475300 -13.780207 -13.780207 -4.4612279e-05 -2.3291591e-05 -1.5600481e-05 -9.4944765e-05 -13.780207 0 475400 -13.780207 -13.780207 -1.3366097e-05 -3.4787911e-05 1.8279613e-05 -2.3589994e-05 -13.780207 0 475488 -13.780207 -13.780207 -1.1293317e-09 -6.1743127e-09 -3.7684561e-09 6.5547739e-09 -13.780207 0 Loop time of 13.2202 on 1 procs for 716 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7794859101 -13.7802067413 -13.7802067413 Force two-norm initial, final = 0.127852 3.8315e-10 Force max component initial, final = 0.124259 9.13822e-11 Final line search alpha, max atom move = 0.5 4.56911e-11 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.88 | 12.88 | 12.88 | 0.0 | 97.43 Neigh | 0.078405 | 0.078405 | 0.078405 | 0.0 | 0.59 Comm | 0.07269 | 0.07269 | 0.07269 | 0.0 | 0.55 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.01 Other | | 0.188 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137100 ave 137100 max 137100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137100 Ave neighs/atom = 1181.9 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 : 475488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475488 -13.772762 -13.772762 11.743184 -3.5683181 3.1739465 35.623924 -13.772762 0 475500 -13.773256 -13.773256 -1.5927499 -0.63654033 -2.1945953 -1.947114 -13.773256 0 475600 -13.773375 -13.773375 0.095190116 0.11388137 0.016800473 0.1548885 -13.773375 0 475700 -13.773376 -13.773376 0.038992359 0.026158045 0.024989771 0.065829259 -13.773376 0 475800 -13.773376 -13.773376 0.02817418 0.014053398 -0.040017569 0.11048671 -13.773376 0 475900 -13.773376 -13.773376 -0.0020232927 -0.0017596139 -0.0020523968 -0.0022578672 -13.773376 0 476000 -13.773376 -13.773376 -1.529687e-05 -2.7750747e-06 8.6404248e-07 -4.3979578e-05 -13.773376 0 476089 -13.773376 -13.773376 -3.8650839e-06 -8.9476945e-06 -1.139124e-06 -1.5084332e-06 -13.773376 0 Loop time of 15.8477 on 1 procs for 601 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7727619347 -13.7733762246 -13.7733762246 Force two-norm initial, final = 0.118661 3.035e-08 Force max component initial, final = 0.115369 2.89916e-08 Final line search alpha, max atom move = 1 2.89916e-08 Iterations, force evaluations = 601 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.439 | 15.439 | 15.439 | 0.0 | 97.42 Neigh | 0.075332 | 0.075332 | 0.075332 | 0.0 | 0.48 Comm | 0.11562 | 0.11562 | 0.11562 | 0.0 | 0.73 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.01 Other | | 0.2163 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137140 ave 137140 max 137140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137140 Ave neighs/atom = 1182.24 Neighbor list builds = 23 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476089 -13.766996 -13.766996 10.152428 -3.3133877 2.6947923 31.075879 -13.766996 0 476100 -13.76737 -13.76737 3.563525 4.6941049 -3.24932 9.2457902 -13.76737 0 476200 -13.767461 -13.767461 -0.73132479 -0.27250174 -1.0656662 -0.85580643 -13.767461 0 476300 -13.767464 -13.767464 0.18551308 0.32340488 0.064074528 0.16905982 -13.767464 0 476400 -13.767464 -13.767464 -0.15232097 -0.044726074 -0.25333898 -0.15889787 -13.767464 0 476500 -13.767465 -13.767465 -0.079711845 -0.051032317 -0.075637298 -0.11246592 -13.767465 0 476600 -13.767465 -13.767465 -0.00027420452 0.0010846918 0.00079040405 -0.0026977095 -13.767465 0 476700 -13.767465 -13.767465 0.0001023378 0.00018140947 -0.00025750077 0.00038310469 -13.767465 0 476800 -13.767465 -13.767465 1.4111559e-05 -5.0103186e-07 2.0756277e-05 2.2079431e-05 -13.767465 0 476805 -13.767465 -13.767465 1.6430241e-07 -2.3267274e-06 1.3202634e-05 -1.0383e-05 -13.767465 0 Loop time of 14.9123 on 1 procs for 716 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7669964331 -13.7674649269 -13.7674649269 Force two-norm initial, final = 0.103562 2.91851e-07 Force max component initial, final = 0.100681 5.52018e-08 Final line search alpha, max atom move = 0.5 2.76009e-08 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.556 | 14.556 | 14.556 | 0.0 | 97.61 Neigh | 0.059996 | 0.059996 | 0.059996 | 0.0 | 0.40 Comm | 0.078333 | 0.078333 | 0.078333 | 0.0 | 0.53 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.00 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.01 Other | | 0.2167 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136979 ave 136979 max 136979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136979 Ave neighs/atom = 1180.85 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 : 476805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476805 -13.762271 -13.762271 8.3820935 -2.804195 2.1946371 25.755838 -13.762271 0 476900 -13.762586 -13.762586 -0.47353714 -0.45263472 -0.31736931 -0.65060739 -13.762586 0 477000 -13.762593 -13.762593 0.011887919 0.075843301 -0.09407973 0.053900185 -13.762593 0 477100 -13.762594 -13.762594 0.011993518 0.057715255 0.0095522376 -0.031286939 -13.762594 0 477200 -13.762594 -13.762594 0.002414435 0.0019772802 -0.0026511248 0.0079171497 -13.762594 0 477300 -13.762594 -13.762594 -0.00088181133 -0.0019068238 -8.7979142e-05 -0.00065063102 -13.762594 0 477400 -13.762594 -13.762594 -0.00012304335 -0.00020605279 -5.1033284e-05 -0.00011204396 -13.762594 0 477500 -13.762594 -13.762594 -3.5870803e-05 -5.2459023e-05 -2.0032653e-05 -3.5120732e-05 -13.762594 0 477511 -13.762594 -13.762594 -1.8643154e-07 2.428787e-08 -5.2996324e-07 -5.361925e-08 -13.762594 0 Loop time of 14.1374 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7622707537 -13.762594125 -13.762594125 Force two-norm initial, final = 0.0858404 1.83532e-07 Force max component initial, final = 0.083475 4.07263e-08 Final line search alpha, max atom move = 0.5 2.03631e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.771 | 13.771 | 13.771 | 0.0 | 97.41 Neigh | 0.080765 | 0.080765 | 0.080765 | 0.0 | 0.57 Comm | 0.076803 | 0.076803 | 0.076803 | 0.0 | 0.54 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.01 Other | | 0.2078 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136965 ave 136965 max 136965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136965 Ave neighs/atom = 1180.73 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 : 477511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477511 -13.758608 -13.758608 6.4788546 -2.3113494 1.6598506 20.088063 -13.758608 0 477600 -13.758805 -13.758805 0.032423192 0.64551359 -0.93063268 0.38238867 -13.758805 0 477700 -13.758806 -13.758806 0.068243021 0.073786999 0.070412011 0.060530053 -13.758806 0 477800 -13.758806 -13.758806 -0.010462679 -0.029753541 -0.027109011 0.025474515 -13.758806 0 477900 -13.758806 -13.758806 0.0031577323 0.0065650049 0.0054520735 -0.0025438816 -13.758806 0 478000 -13.758806 -13.758806 5.3449469e-05 0.00014821026 5.458222e-05 -4.2444076e-05 -13.758806 0 478014 -13.758806 -13.758806 2.3199532e-05 -5.808211e-05 -6.9331001e-05 0.00019701171 -13.758806 0 Loop time of 10.3778 on 1 procs for 503 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7586080454 -13.758806105 -13.758806105 Force two-norm initial, final = 0.0669781 7.04642e-07 Force max component initial, final = 0.0651256 6.38708e-07 Final line search alpha, max atom move = 1 6.38708e-07 Iterations, force evaluations = 503 1005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.122 | 10.122 | 10.122 | 0.0 | 97.53 Neigh | 0.048846 | 0.048846 | 0.048846 | 0.0 | 0.47 Comm | 0.055124 | 0.055124 | 0.055124 | 0.0 | 0.53 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.00 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.01 Other | | 0.1513 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136917 ave 136917 max 136917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136917 Ave neighs/atom = 1180.32 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 : 478014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478014 -13.756003 -13.756003 4.6085239 -1.6323035 1.1710773 14.286798 -13.756003 0 478100 -13.756103 -13.756103 -0.1567918 -0.15221943 -0.1358282 -0.18232777 -13.756103 0 478200 -13.756104 -13.756104 0.0097441339 0.025988645 0.019405128 -0.016161371 -13.756104 0 478300 -13.756104 -13.756104 -0.00027782233 0.00030310835 0.00016124803 -0.0012978234 -13.756104 0 478369 -13.756104 -13.756104 -2.8890288e-07 5.1113904e-05 -5.5360061e-05 3.3794483e-06 -13.756104 0 Loop time of 7.05044 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7560025119 -13.7561040542 -13.7561040542 Force two-norm initial, final = 0.0476308 3.21245e-07 Force max component initial, final = 0.0463291 1.7955e-07 Final line search alpha, max atom move = 0.5 8.9775e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8842 | 6.8842 | 6.8842 | 0.0 | 97.64 Neigh | 0.024335 | 0.024335 | 0.024335 | 0.0 | 0.35 Comm | 0.0377 | 0.0377 | 0.0377 | 0.0 | 0.53 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.01 Other | | 0.1036 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136917 ave 136917 max 136917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136917 Ave neighs/atom = 1180.32 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 : 478369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478369 -13.754442 -13.754442 2.7299144 -1.0109726 0.6885143 8.5122014 -13.754442 0 478400 -13.754476 -13.754476 -0.27294334 -0.0022778841 0.019890189 -0.83644233 -13.754476 0 478500 -13.754479 -13.754479 0.069552506 0.031370012 -0.051896261 0.22918377 -13.754479 0 478600 -13.754479 -13.754479 0.016599353 0.04545792 0.029031223 -0.024691083 -13.754479 0 478700 -13.754479 -13.754479 0.0060346458 -0.0027330551 0.016194272 0.0046427203 -13.754479 0 478800 -13.754479 -13.754479 0.00018021216 0.00017038326 0.00018068291 0.0001895703 -13.754479 0 478900 -13.754479 -13.754479 -0.00012215542 -0.00014616924 -9.9066042e-05 -0.00012123098 -13.754479 0 479000 -13.754479 -13.754479 1.5965252e-05 4.9341613e-06 3.6960872e-05 6.0007225e-06 -13.754479 0 479075 -13.754479 -13.754479 -1.524211e-09 1.5543969e-08 -1.2465071e-08 -7.6515312e-09 -13.754479 0 Loop time of 13.6472 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7544418069 -13.7544785967 -13.7544785967 Force two-norm initial, final = 0.0283947 1.92567e-09 Force max component initial, final = 0.0276082 4.4376e-10 Final line search alpha, max atom move = 0.5 2.2188e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.35 | 13.35 | 13.35 | 0.0 | 97.82 Neigh | 0.02247 | 0.02247 | 0.02247 | 0.0 | 0.16 Comm | 0.072513 | 0.072513 | 0.072513 | 0.0 | 0.53 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.01 Other | | 0.2007 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136973 ave 136973 max 136973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136973 Ave neighs/atom = 1180.8 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 : 479075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479075 -13.753914 -13.753914 0.94741388 -0.33585405 0.26414217 2.9139535 -13.753914 0 479100 -13.753918 -13.753918 -0.11684589 0.13676079 -0.52379605 0.036497588 -13.753918 0 479200 -13.753919 -13.753919 0.0053718774 0.0084964149 0.016113955 -0.0084947376 -13.753919 0 479300 -13.753919 -13.753919 -0.0012283283 0.00068937394 -0.00055265567 -0.0038217033 -13.753919 0 479400 -13.753919 -13.753919 -0.0085254895 -0.0074009966 -0.0073656712 -0.010809801 -13.753919 0 479500 -13.753919 -13.753919 -0.0027392865 -0.0038553913 -0.003806856 -0.00055561236 -13.753919 0 479600 -13.753919 -13.753919 0.00078493448 0.00018504888 0.0016717227 0.00049803191 -13.753919 0 479700 -13.753919 -13.753919 -7.1023166e-06 1.3566416e-05 -1.8031024e-05 -1.6842341e-05 -13.753919 0 479800 -13.753919 -13.753919 -3.3859089e-06 -2.999959e-06 -4.3926559e-06 -2.7651117e-06 -13.753919 0 479801 -13.753919 -13.753919 -3.3859089e-06 -2.999959e-06 -4.3926559e-06 -2.7651117e-06 -13.753919 0 Loop time of 22.3116 on 1 procs for 726 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7539143238 -13.753918688 -13.753918688 Force two-norm initial, final = 0.00972347 2.23493e-08 Force max component initial, final = 0.00945203 1.4249e-08 Final line search alpha, max atom move = 0.5 7.1245e-09 Iterations, force evaluations = 726 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.827 | 21.827 | 21.827 | 0.0 | 97.83 Neigh | 0.0077009 | 0.0077009 | 0.0077009 | 0.0 | 0.03 Comm | 0.11652 | 0.11652 | 0.11652 | 0.0 | 0.52 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.00 Other | | 0.3589 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136923 ave 136923 max 136923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136923 Ave neighs/atom = 1180.37 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479801 -13.754418 -13.754418 -0.80940349 0.35259978 -0.21453823 -2.566272 -13.754418 0 479900 -13.754421 -13.754421 0.064652445 -0.085144575 0.11087886 0.16822305 -13.754421 0 480000 -13.754421 -13.754421 -0.0025024307 -0.00075347702 -0.0060735472 -0.00068026788 -13.754421 0 480100 -13.754421 -13.754421 0.0038195309 0.0037478161 0.015295565 -0.0075847882 -13.754421 0 480200 -13.754421 -13.754421 0.00016757561 -3.8285778e-05 0.00113267 -0.00059165738 -13.754421 0 480300 -13.754421 -13.754421 -0.00044181088 -0.00071623053 -0.00068644605 7.7243931e-05 -13.754421 0 480400 -13.754421 -13.754421 2.5677831e-05 5.196673e-05 3.0061912e-05 -4.9951492e-06 -13.754421 0 480500 -13.754421 -13.754421 -2.2358452e-05 -1.5568877e-05 -2.8413244e-05 -2.3093234e-05 -13.754421 0 480507 -13.754421 -13.754421 -5.9268793e-10 -9.5977984e-08 5.5768752e-08 3.8431168e-08 -13.754421 0 Loop time of 20.3781 on 1 procs for 706 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7544176105 -13.7544210629 -13.7544210629 Force two-norm initial, final = 0.00858126 5.95471e-09 Force max component initial, final = 0.00832456 1.38539e-09 Final line search alpha, max atom move = 0.5 6.92695e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.922 | 19.922 | 19.922 | 0.0 | 97.76 Neigh | 0.003839 | 0.003839 | 0.003839 | 0.0 | 0.02 Comm | 0.10333 | 0.10333 | 0.10333 | 0.0 | 0.51 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0010829 | 0.0010829 | 0.0010829 | 0.0 | 0.01 Other | | 0.3472 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136859 ave 136859 max 136859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136859 Ave neighs/atom = 1179.82 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480507 -13.755956 -13.755956 -2.5321196 0.95381008 -0.61739643 -7.9327724 -13.755956 0 480600 -13.755989 -13.755989 0.28942477 0.42861726 0.22415055 0.21550649 -13.755989 0 480700 -13.755989 -13.755989 -0.07408685 -0.04688583 -0.10796119 -0.067413529 -13.755989 0 480800 -13.755989 -13.755989 0.066653067 0.0017641965 0.11568381 0.082511196 -13.755989 0 480900 -13.755989 -13.755989 -0.00058338913 -0.002019057 -0.0012523538 0.0015212435 -13.755989 0 481000 -13.755989 -13.755989 -0.00026756276 -0.0013202495 0.00022794557 0.00028961561 -13.755989 0 481100 -13.755989 -13.755989 -0.00013305574 -0.00013174447 -7.4654137e-05 -0.00019276862 -13.755989 0 481200 -13.755989 -13.755989 -3.0763587e-06 9.7845689e-07 -6.5496619e-06 -3.657871e-06 -13.755989 0 481300 -13.755989 -13.755989 -1.1071059e-07 -1.5621345e-07 -7.4745675e-08 -1.0117266e-07 -13.755989 0 481400 -13.755989 -13.755989 1.7168778e-09 1.2838415e-09 2.7844341e-09 1.0823577e-09 -13.755989 0 481476 -13.755989 -13.755989 -9.9107689e-10 -1.550232e-09 -5.7363043e-10 -8.4936821e-10 -13.755989 0 Loop time of 31.0375 on 1 procs for 969 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.755956038 -13.7559893485 -13.7559893485 Force two-norm initial, final = 0.0264546 6.23862e-12 Force max component initial, final = 0.0257318 5.02796e-12 Final line search alpha, max atom move = 1 5.02796e-12 Iterations, force evaluations = 969 1937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.479 | 30.479 | 30.479 | 0.0 | 98.20 Neigh | 0.018259 | 0.018259 | 0.018259 | 0.0 | 0.06 Comm | 0.14085 | 0.14085 | 0.14085 | 0.0 | 0.45 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.0015066 | 0.0015066 | 0.0015066 | 0.0 | 0.00 Other | | 0.3973 | | | 1.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136851 ave 136851 max 136851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136851 Ave neighs/atom = 1179.75 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 : 481476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481476 -13.758542 -13.758542 -4.1766867 1.5383489 -1.0462525 -13.022156 -13.758542 0 481500 -13.758625 -13.758625 0.17898604 0.22427429 0.13304475 0.17963907 -13.758625 0 481600 -13.758634 -13.758634 0.01024175 0.023641284 0.022692778 -0.015608811 -13.758634 0 481700 -13.758634 -13.758634 -0.011804882 -0.011766718 -0.010061994 -0.013585936 -13.758634 0 481800 -13.758634 -13.758634 -0.021213705 -0.019461293 -0.023009137 -0.021170684 -13.758634 0 481900 -13.758634 -13.758634 -0.0025905104 -0.005554467 -0.0075993045 0.0053822403 -13.758634 0 482000 -13.758634 -13.758634 -0.0021422074 0.0010644243 -0.0032801008 -0.0042109456 -13.758634 0 482100 -13.758634 -13.758634 -0.00028038918 -0.0026684755 -0.0020816317 0.0039089396 -13.758634 0 482200 -13.758634 -13.758634 0.0002100891 -8.0534598e-05 0.00055344877 0.00015735313 -13.758634 0 482300 -13.758634 -13.758634 0.0016525871 0.0027355924 -0.00020937439 0.0024315433 -13.758634 0 482400 -13.758634 -13.758634 7.2050039e-05 3.7824789e-05 0.00013650053 4.18248e-05 -13.758634 0 482500 -13.758634 -13.758634 1.1854215e-05 6.916503e-06 1.1458472e-05 1.7187671e-05 -13.758634 0 482542 -13.758634 -13.758634 -1.284496e-08 7.9684363e-07 5.7486357e-07 -1.4102421e-06 -13.758634 0 Loop time of 31.3474 on 1 procs for 1066 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7585415406 -13.7586342484 -13.7586342484 Force two-norm initial, final = 0.0434349 8.30188e-09 Force max component initial, final = 0.042236 4.57398e-09 Final line search alpha, max atom move = 0.5 2.28699e-09 Iterations, force evaluations = 1066 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.721 | 30.721 | 30.721 | 0.0 | 98.00 Neigh | 0.031421 | 0.031421 | 0.031421 | 0.0 | 0.10 Comm | 0.11133 | 0.11133 | 0.11133 | 0.0 | 0.36 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.00 Modify | 0.0016477 | 0.0016477 | 0.0016477 | 0.0 | 0.01 Other | | 0.4813 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136899 ave 136899 max 136899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136899 Ave neighs/atom = 1180.16 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 : 482542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482542 -13.762184 -13.762184 -5.793241 2.0338087 -1.4541175 -17.959414 -13.762184 0 482600 -13.76236 -13.76236 0.11824813 0.029980257 0.15700571 0.16775841 -13.76236 0 482700 -13.762364 -13.762364 -0.0043780947 0.062860851 0.038806147 -0.11480128 -13.762364 0 482800 -13.762364 -13.762364 0.0010978507 0.0014781801 0.0013692967 0.00044607531 -13.762364 0 482900 -13.762364 -13.762364 -8.228567e-06 -0.00027542412 7.0097836e-05 0.00018064058 -13.762364 0 482902 -13.762364 -13.762364 3.5950697e-07 2.8543043e-05 -1.1399291e-05 -1.6065232e-05 -13.762364 0 Loop time of 9.59991 on 1 procs for 360 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7621838146 -13.7623639085 -13.7623639085 Force two-norm initial, final = 0.0598731 3.70266e-07 Force max component initial, final = 0.0582394 9.25355e-08 Final line search alpha, max atom move = 0.5 4.62677e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3505 | 9.3505 | 9.3505 | 0.0 | 97.40 Neigh | 0.038479 | 0.038479 | 0.038479 | 0.0 | 0.40 Comm | 0.0538 | 0.0538 | 0.0538 | 0.0 | 0.56 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.01 Other | | 0.1565 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136891 ave 136891 max 136891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136891 Ave neighs/atom = 1180.09 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 : 482902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482902 -13.766885 -13.766885 -7.3219601 2.5072706 -1.8828085 -22.590342 -13.766885 0 483000 -13.767175 -13.767175 -0.43226095 -0.18347164 -0.40006288 -0.71324833 -13.767175 0 483100 -13.767176 -13.767176 -0.09541863 -0.13253476 -0.15411494 0.00039381413 -13.767176 0 483200 -13.767176 -13.767176 -0.037704688 -0.18989283 0.09883652 -0.022057759 -13.767176 0 483300 -13.767177 -13.767177 0.043737217 -0.0020124683 0.089835663 0.043388455 -13.767177 0 483400 -13.767177 -13.767177 0.0042913546 -0.0045746954 0.014365972 0.003082787 -13.767177 0 483500 -13.767177 -13.767177 -0.003247766 -0.0034181084 -0.0041333218 -0.0021918678 -13.767177 0 483600 -13.767177 -13.767177 0.0021077284 0.0021018212 0.0023152563 0.0019061077 -13.767177 0 483628 -13.767177 -13.767177 -4.4109042e-05 4.354801e-06 -8.1247363e-05 -5.5434563e-05 -13.767177 0 Loop time of 22.0153 on 1 procs for 726 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.766885362 -13.7671767424 -13.7671767424 Force two-norm initial, final = 0.0753073 8.46162e-07 Force max component initial, final = 0.0732392 2.63338e-07 Final line search alpha, max atom move = 0.5 1.31669e-07 Iterations, force evaluations = 726 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.531 | 21.531 | 21.531 | 0.0 | 97.80 Neigh | 0.038115 | 0.038115 | 0.038115 | 0.0 | 0.17 Comm | 0.076119 | 0.076119 | 0.076119 | 0.0 | 0.35 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.00 Modify | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 0.01 Other | | 0.3684 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136955 ave 136955 max 136955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136955 Ave neighs/atom = 1180.65 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483628 -13.772615 -13.772615 -8.7730385 2.7764381 -2.261035 -26.834519 -13.772615 0 483700 -13.773027 -13.773027 -0.14135362 -0.20686199 0.13218154 -0.34938042 -13.773027 0 483800 -13.773034 -13.773034 -0.23515814 -0.29767897 -0.41995964 0.01216418 -13.773034 0 483900 -13.773034 -13.773034 0.00096517395 0.034652483 -0.011874505 -0.019882457 -13.773034 0 484000 -13.773034 -13.773034 0.0093245946 0.039114703 -0.066767406 0.055626487 -13.773034 0 484100 -13.773034 -13.773034 0.0012282801 0.0016191203 0.00064072893 0.0014249909 -13.773034 0 484200 -13.773034 -13.773034 1.9359356e-05 0.00031945171 6.4148709e-05 -0.00032552235 -13.773034 0 484300 -13.773034 -13.773034 -3.8650522e-06 8.3951782e-07 -5.6097537e-06 -6.8249207e-06 -13.773034 0 484334 -13.773034 -13.773034 -2.4750383e-09 -3.0755448e-09 7.5722497e-10 -5.106795e-09 -13.773034 0 Loop time of 21.1063 on 1 procs for 706 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7726150405 -13.7730338306 -13.7730338306 Force two-norm initial, final = 0.089385 3.36384e-09 Force max component initial, final = 0.0869728 8.31457e-10 Final line search alpha, max atom move = 0.5 4.15729e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.539 | 20.539 | 20.539 | 0.0 | 97.31 Neigh | 0.075701 | 0.075701 | 0.075701 | 0.0 | 0.36 Comm | 0.14168 | 0.14168 | 0.14168 | 0.0 | 0.67 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 0.01 Other | | 0.3486 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137010 ave 137010 max 137010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137010 Ave neighs/atom = 1181.12 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484334 -13.779275 -13.779275 -9.9585287 2.9932888 -2.5981752 -30.2707 -13.779275 0 484400 -13.7798 -13.7798 0.027927248 1.7155919 -1.4906632 -0.14114696 -13.7798 0 484500 -13.779818 -13.779818 -0.074967666 0.042360513 -0.30719204 0.039928533 -13.779818 0 484600 -13.779819 -13.779819 -0.019352779 -0.11446641 0.029098039 0.027310037 -13.779819 0 484700 -13.779819 -13.779819 -0.0023715649 -0.0091424966 -0.00038245799 0.0024102598 -13.779819 0 484800 -13.77982 -13.77982 0.0033267471 0.0026636199 0.0035708087 0.0037458127 -13.77982 0 484900 -13.77982 -13.77982 -0.0025577797 0.0062984304 -0.0012956667 -0.012676103 -13.77982 0 484967 -13.77982 -13.77982 0.00063580937 -0.0009188073 0.00045364062 0.0023725948 -13.77982 0 Loop time of 20.2113 on 1 procs for 633 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 = -13.7792749559 -13.7798195154 -13.7798195154 Force two-norm initial, final = 0.100797 8.45617e-06 Force max component initial, final = 0.0980747 7.68727e-06 Final line search alpha, max atom move = 1 7.68727e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.591 | 19.591 | 19.591 | 0.0 | 96.93 Neigh | 0.186 | 0.186 | 0.186 | 0.0 | 0.92 Comm | 0.15773 | 0.15773 | 0.15773 | 0.0 | 0.78 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.00 Other | | 0.2751 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137138 ave 137138 max 137138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137138 Ave neighs/atom = 1182.22 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 : 484967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484967 -13.786636 -13.786636 -10.79645 3.0175639 -2.9398209 -32.467093 -13.786636 0 485000 -13.787208 -13.787208 -1.7481787 -1.078899 1.5352685 -5.7009055 -13.787208 0 485100 -13.787271 -13.787271 0.69682104 1.0075197 -0.41933198 1.5022754 -13.787271 0 485200 -13.787274 -13.787274 0.046159399 0.13941077 -0.074875485 0.073942909 -13.787274 0 485300 -13.787275 -13.787275 0.13354087 0.14490264 0.16981684 0.085903126 -13.787275 0 485400 -13.787275 -13.787275 -0.00088087035 0.0015981756 -0.0027984859 -0.0014423007 -13.787275 0 485500 -13.787275 -13.787275 -9.6462401e-05 -0.00034079885 -0.00058342801 0.00063483966 -13.787275 0 485574 -13.787275 -13.787275 -2.1646474e-06 -7.375539e-06 4.347135e-06 -3.4655383e-06 -13.787275 0 Loop time of 19.2625 on 1 procs for 607 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.78663638 -13.7872751967 -13.7872751967 Force two-norm initial, final = 0.108092 5.26654e-08 Force max component initial, final = 0.105149 2.38738e-08 Final line search alpha, max atom move = 0.5 1.19369e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.686 | 18.686 | 18.686 | 0.0 | 97.01 Neigh | 0.17768 | 0.17768 | 0.17768 | 0.0 | 0.92 Comm | 0.12177 | 0.12177 | 0.12177 | 0.0 | 0.63 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.01 Other | | 0.2756 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137120 ave 137120 max 137120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137120 Ave neighs/atom = 1182.07 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 : 485574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485574 -13.794254 -13.794254 -10.922732 2.8583628 -3.0395925 -32.586967 -13.794254 0 485600 -13.794849 -13.794849 2.5530654 0.63388462 4.4979285 2.5273831 -13.794849 0 485700 -13.79489 -13.79489 -0.38000884 0.30085318 -0.67477203 -0.76610768 -13.79489 0 485800 -13.7949 -13.7949 0.1380729 0.52791198 0.18911282 -0.30280609 -13.7949 0 485900 -13.794905 -13.794905 0.39497837 0.061895209 0.10429487 1.018745 -13.794905 0 486000 -13.794908 -13.794908 0.090557176 0.19898561 -0.041329584 0.1140155 -13.794908 0 486100 -13.794908 -13.794908 0.040708292 0.022942587 -0.025006304 0.12418859 -13.794908 0 486200 -13.794908 -13.794908 0.040193242 0.023903931 0.097929064 -0.0012532688 -13.794908 0 486300 -13.794908 -13.794908 0.073661345 0.057639735 0.058245613 0.10509869 -13.794908 0 486400 -13.794908 -13.794908 -0.0033847743 -0.0074484627 -0.0046020058 0.0018961456 -13.794908 0 486500 -13.794908 -13.794908 -3.1667311e-06 -0.00011001785 0.00016851506 -6.7997399e-05 -13.794908 0 486600 -13.794908 -13.794908 4.4487771e-06 6.846485e-06 -4.3230366e-06 1.0822883e-05 -13.794908 0 486646 -13.794908 -13.794908 -6.3880146e-09 -9.4531327e-07 5.7111064e-07 3.5503858e-07 -13.794908 0 Loop time of 30.1651 on 1 procs for 1072 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7942538639 -13.7949083258 -13.7949083258 Force two-norm initial, final = 0.108471 1.07575e-08 Force max component initial, final = 0.105492 3.05853e-09 Final line search alpha, max atom move = 0.5 1.52926e-09 Iterations, force evaluations = 1072 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.291 | 29.291 | 29.291 | 0.0 | 97.10 Neigh | 0.15791 | 0.15791 | 0.15791 | 0.0 | 0.52 Comm | 0.16229 | 0.16229 | 0.16229 | 0.0 | 0.54 Output | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.00 Modify | 0.001591 | 0.001591 | 0.001591 | 0.0 | 0.01 Other | | 0.5515 | | | 1.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137254 ave 137254 max 137254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137254 Ave neighs/atom = 1183.22 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 : 486646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486646 -13.801363 -13.801363 -10.005638 2.4189018 -2.8541373 -29.581678 -13.801363 0 486700 -13.801878 -13.801878 -0.31742169 -2.0303043 0.089631115 0.98840815 -13.801878 0 486800 -13.801898 -13.801898 0.098957483 0.34396315 -0.53331548 0.48622478 -13.801898 0 486900 -13.801905 -13.801905 0.080343713 0.31607365 -0.005767409 -0.069275106 -13.801905 0 487000 -13.801906 -13.801906 -0.24629933 -0.23853779 -0.29067031 -0.20968989 -13.801906 0 487100 -13.801907 -13.801907 0.018931543 0.011532681 0.032678174 0.012583773 -13.801907 0 487200 -13.801907 -13.801907 0.017394964 -0.021721167 0.035145132 0.038760926 -13.801907 0 487300 -13.801907 -13.801907 0.0043773982 0.0014872192 0.0079048917 0.0037400835 -13.801907 0 487400 -13.801907 -13.801907 0.0019779703 0.00094203262 0.0015970335 0.0033948447 -13.801907 0 487500 -13.801907 -13.801907 -0.00049360732 0.00060392829 1.4588075e-05 -0.0020993383 -13.801907 0 487600 -13.801907 -13.801907 0.00015330118 -0.00099938615 -0.00050845176 0.0019677415 -13.801907 0 487700 -13.801907 -13.801907 -0.00066832798 -0.0012440366 -0.0026587605 0.0018978131 -13.801907 0 487800 -13.801907 -13.801907 0.000452473 0.00067450002 0.00015833188 0.0005245871 -13.801907 0 487900 -13.801907 -13.801907 -6.4604768e-05 0.00020207044 -0.00011407881 -0.00028180592 -13.801907 0 488000 -13.801907 -13.801907 -5.6470219e-06 -1.2177582e-05 -7.1321358e-06 2.3686516e-06 -13.801907 0 488054 -13.801907 -13.801907 -2.9242314e-09 -8.4749589e-09 4.6452213e-09 -4.9429567e-09 -13.801907 0 Loop time of 38.2592 on 1 procs for 1408 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8013632738 -13.8019066319 -13.8019066319 Force two-norm initial, final = 0.0984512 5.28129e-09 Force max component initial, final = 0.0957233 9.86686e-10 Final line search alpha, max atom move = 0.5 4.93343e-10 Iterations, force evaluations = 1408 2814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.413 | 37.413 | 37.413 | 0.0 | 97.79 Neigh | 0.095279 | 0.095279 | 0.095279 | 0.0 | 0.25 Comm | 0.21593 | 0.21593 | 0.21593 | 0.0 | 0.56 Output | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.00 Modify | 0.0020409 | 0.0020409 | 0.0020409 | 0.0 | 0.01 Other | | 0.5329 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137310 ave 137310 max 137310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137310 Ave neighs/atom = 1183.71 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 : 488054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488054 -13.806843 -13.806843 -7.5553422 1.849762 -2.247385 -22.268404 -13.806843 0 488100 -13.807135 -13.807135 0.10038735 0.091198757 0.10664641 0.10331687 -13.807135 0 488200 -13.807149 -13.807149 -0.0067654228 -0.033261702 -0.012422263 0.025387697 -13.807149 0 488300 -13.807149 -13.807149 0.010541661 0.0067768272 0.014441513 0.010406642 -13.807149 0 488400 -13.807149 -13.807149 0.00028005346 -0.00094567831 0.0011019419 0.00068389681 -13.807149 0 488500 -13.807149 -13.807149 5.116023e-05 4.1033851e-05 4.181666e-06 0.00010826517 -13.807149 0 488600 -13.807149 -13.807149 1.7489625e-06 4.9295083e-07 4.2759032e-06 4.7803351e-07 -13.807149 0 488700 -13.807149 -13.807149 -1.6824211e-08 5.6117561e-09 1.2923662e-08 -6.9008053e-08 -13.807149 0 488800 -13.807149 -13.807149 -1.2564548e-09 -2.2416831e-09 -1.5725369e-09 4.4855492e-11 -13.807149 0 488803 -13.807149 -13.807149 9.8861468e-11 4.355759e-11 -2.1013745e-10 4.6316426e-10 -13.807149 0 Loop time of 21.3339 on 1 procs for 749 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 = -13.8068431803 -13.8071487936 -13.8071487936 Force two-norm initial, final = 0.0741517 1.93327e-12 Force max component initial, final = 0.0720318 1.4983e-12 Final line search alpha, max atom move = 1 1.4983e-12 Iterations, force evaluations = 749 1495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.732 | 20.732 | 20.732 | 0.0 | 97.18 Neigh | 0.13119 | 0.13119 | 0.13119 | 0.0 | 0.61 Comm | 0.13615 | 0.13615 | 0.13615 | 0.0 | 0.64 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.01 Other | | 0.3335 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137326 ave 137326 max 137326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137326 Ave neighs/atom = 1183.84 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 : 488803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488803 -13.80942 -13.80942 -3.4564373 0.957971 -1.2008988 -10.126384 -13.80942 0 488900 -13.80948 -13.80948 -0.0068830347 -0.33183333 0.031913333 0.27927089 -13.80948 0 489000 -13.809481 -13.809481 -0.10456198 -0.095666742 -0.11153812 -0.10648106 -13.809481 0 489100 -13.809481 -13.809481 -0.00013875491 0.10441058 -0.016407704 -0.088419139 -13.809481 0 489200 -13.809481 -13.809481 0.023829264 0.089307094 -0.014216783 -0.0036025194 -13.809481 0 489300 -13.809481 -13.809481 0.0032192642 0.0019846563 0.0049917072 0.0026814291 -13.809481 0 489400 -13.809481 -13.809481 0.0001071525 -0.0016794314 0.0011580425 0.00084284643 -13.809481 0 489500 -13.809481 -13.809481 -0.00077328197 -0.0013449832 -0.00032745856 -0.00064740412 -13.809481 0 489600 -13.809481 -13.809481 2.9978697e-05 3.3430386e-05 -2.3912696e-05 8.04184e-05 -13.809481 0 489700 -13.809481 -13.809481 4.5148069e-06 6.0795857e-06 4.0238632e-06 3.4409716e-06 -13.809481 0 489800 -13.809481 -13.809481 5.6804291e-09 2.5783476e-08 1.0357465e-08 -1.9099654e-08 -13.809481 0 489900 -13.809481 -13.809481 -7.2537091e-09 9.9230218e-09 -1.6658388e-08 -1.5025762e-08 -13.809481 0 489994 -13.809481 -13.809481 -2.0746587e-09 -1.3685807e-09 -3.1367522e-09 -1.7186432e-09 -13.809481 0 Loop time of 36.1261 on 1 procs for 1191 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 = -13.8094196342 -13.8094813649 -13.8094813649 Force two-norm initial, final = 0.0338179 1.24436e-11 Force max component initial, final = 0.0327472 1.01429e-11 Final line search alpha, max atom move = 1 1.01429e-11 Iterations, force evaluations = 1191 2379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.381 | 35.381 | 35.381 | 0.0 | 97.94 Neigh | 0.02635 | 0.02635 | 0.02635 | 0.0 | 0.07 Comm | 0.18521 | 0.18521 | 0.18521 | 0.0 | 0.51 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.00 Modify | 0.0017715 | 0.0017715 | 0.0017715 | 0.0 | 0.00 Other | | 0.5312 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137398 ave 137398 max 137398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137398 Ave neighs/atom = 1184.47 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 : 489994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489994 -13.808259 -13.808259 1.8488274 -0.053177019 0.21701577 5.3826435 -13.808259 0 490000 -13.80827 -13.80827 -0.46952574 0.17272738 0.74121029 -2.3225149 -13.80827 0 490100 -13.808275 -13.808275 -0.043136673 -0.094852053 -0.013086405 -0.02147156 -13.808275 0 490200 -13.808275 -13.808275 0.0097005121 0.022511716 0.016230665 -0.0096408455 -13.808275 0 490300 -13.808276 -13.808276 -0.00096470288 -0.01098486 -0.0060748508 0.014165603 -13.808276 0 490400 -13.808276 -13.808276 0.0029726201 0.0015099149 0.0011712498 0.0062366957 -13.808276 0 490500 -13.808276 -13.808276 -0.00042101184 -0.00066413621 -0.00076724247 0.00016834315 -13.808276 0 490600 -13.808276 -13.808276 -2.1294344e-05 3.3145491e-05 5.5186847e-05 -0.00015221537 -13.808276 0 490700 -13.808276 -13.808276 8.08989e-07 6.2429272e-07 2.4492205e-07 1.5577522e-06 -13.808276 0 490705 -13.808276 -13.808276 1.290511e-08 2.7855596e-06 -2.100814e-06 -6.4603025e-07 -13.808276 0 Loop time of 22.5749 on 1 procs for 711 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8082588751 -13.8082755056 -13.8082755056 Force two-norm initial, final = 0.0177961 2.51371e-08 Force max component initial, final = 0.0174046 9.00778e-09 Final line search alpha, max atom move = 0.5 4.50389e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.132 | 22.132 | 22.132 | 0.0 | 98.04 Neigh | 0.034147 | 0.034147 | 0.034147 | 0.0 | 0.15 Comm | 0.092587 | 0.092587 | 0.092587 | 0.0 | 0.41 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.0011256 | 0.0011256 | 0.0011256 | 0.0 | 0.00 Other | | 0.3151 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137318 ave 137318 max 137318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137318 Ave neighs/atom = 1183.78 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 : 490705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490705 -13.803593 -13.803593 7.1255712 -1.1247819 1.6756714 20.825824 -13.803593 0 490800 -13.803827 -13.803827 -0.031852491 -0.097907803 -0.0029606572 0.0053109879 -13.803827 0 490900 -13.803828 -13.803828 0.072753433 0.11411696 -0.0013609504 0.10550428 -13.803828 0 491000 -13.803828 -13.803828 -0.02051442 -0.0081765745 -0.030144406 -0.02322228 -13.803828 0 491100 -13.803828 -13.803828 0.0010566222 0.0012575054 0.0012941904 0.00061817077 -13.803828 0 491200 -13.803828 -13.803828 -0.00010875254 -1.918027e-05 -0.00012072136 -0.000186356 -13.803828 0 491300 -13.803828 -13.803828 8.4404024e-08 -1.1924899e-05 -1.618526e-05 2.8363371e-05 -13.803828 0 491400 -13.803828 -13.803828 2.8896542e-06 2.5478918e-06 5.794652e-06 3.2641876e-07 -13.803828 0 491500 -13.803828 -13.803828 3.2021267e-07 6.4626711e-07 6.685169e-07 -3.54146e-07 -13.803828 0 491600 -13.803828 -13.803828 -1.1318857e-07 6.7048452e-08 8.8417459e-08 -4.9503162e-07 -13.803828 0 491636 -13.803828 -13.803828 8.8022336e-07 1.0364651e-06 1.0623614e-06 5.4184365e-07 -13.803828 0 Loop time of 29.6062 on 1 procs for 931 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8035927074 -13.8038280612 -13.8038280612 Force two-norm initial, final = 0.0690989 5.11793e-09 Force max component initial, final = 0.0673437 3.43594e-09 Final line search alpha, max atom move = 1 3.43594e-09 Iterations, force evaluations = 931 1859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.847 | 28.847 | 28.847 | 0.0 | 97.44 Neigh | 0.046419 | 0.046419 | 0.046419 | 0.0 | 0.16 Comm | 0.23525 | 0.23525 | 0.23525 | 0.0 | 0.79 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.00 Modify | 0.0014548 | 0.0014548 | 0.0014548 | 0.0 | 0.00 Other | | 0.4759 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137294 ave 137294 max 137294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137294 Ave neighs/atom = 1183.57 Neighbor list builds = 21 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 : 491636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491636 -13.796623 -13.796623 10.942043 -2.1740728 2.6866347 32.313568 -13.796623 0 491700 -13.797156 -13.797156 0.023897033 0.16603872 0.23634821 -0.33069582 -13.797156 0 491800 -13.797165 -13.797165 -0.00095585839 0.0017370436 -0.034698814 0.030094195 -13.797165 0 491900 -13.797165 -13.797165 0.012385256 0.0084964716 0.014006643 0.014652655 -13.797165 0 492000 -13.797165 -13.797165 0.00052131814 -0.00046001727 -0.00087721357 0.0029011853 -13.797165 0 492100 -13.797165 -13.797165 0.00081143714 -0.0030077755 -0.0085129611 0.013955048 -13.797165 0 492200 -13.797165 -13.797165 2.6120324e-06 -0.00031944727 5.3287112e-06 0.00032195465 -13.797165 0 492300 -13.797165 -13.797165 2.6418224e-06 2.4404807e-06 -2.240181e-06 7.7251675e-06 -13.797165 0 492342 -13.797165 -13.797165 -5.00955e-08 -6.7990116e-08 -4.3035553e-08 -3.9260831e-08 -13.797165 0 Loop time of 21.2009 on 1 procs for 706 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7966225241 -13.7971650252 -13.7971650252 Force two-norm initial, final = 0.10733 1.51948e-08 Force max component initial, final = 0.104515 3.6815e-09 Final line search alpha, max atom move = 0.5 1.84075e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.654 | 20.654 | 20.654 | 0.0 | 97.42 Neigh | 0.077171 | 0.077171 | 0.077171 | 0.0 | 0.36 Comm | 0.085447 | 0.085447 | 0.085447 | 0.0 | 0.40 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.00 Other | | 0.3826 | | | 1.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137222 ave 137222 max 137222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137222 Ave neighs/atom = 1182.95 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 : 492342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492342 -13.788732 -13.788732 12.978158 -2.8904481 3.2557629 38.56916 -13.788732 0 492400 -13.789454 -13.789454 0.31886343 0.54012941 -0.08752025 0.50398114 -13.789454 0 492500 -13.789474 -13.789474 0.022505705 0.015440185 0.062761716 -0.010684786 -13.789474 0 492600 -13.789474 -13.789474 0.029844372 0.045497407 -0.020097617 0.064133327 -13.789474 0 492700 -13.789474 -13.789474 0.0027953587 0.0043491964 0.00047990235 0.0035569772 -13.789474 0 492800 -13.789474 -13.789474 -0.0062519973 -0.0041046305 -0.0065407444 -0.008110617 -13.789474 0 492900 -13.789474 -13.789474 -1.6551643e-05 -0.00078652125 -0.00091469612 0.0016515624 -13.789474 0 493000 -13.789474 -13.789474 0.0004485139 0.00066961104 0.00067160394 4.3267122e-06 -13.789474 0 493100 -13.789474 -13.789474 -1.2920063e-06 1.2570006e-06 6.0510879e-07 -5.7381282e-06 -13.789474 0 493114 -13.789474 -13.789474 3.8206743e-07 7.591275e-07 1.1541879e-06 -7.6711315e-07 -13.789474 0 Loop time of 23.178 on 1 procs for 772 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7887318559 -13.7894743269 -13.7894743269 Force two-norm initial, final = 0.128167 8.01731e-09 Force max component initial, final = 0.124791 3.73567e-09 Final line search alpha, max atom move = 0.5 1.86783e-09 Iterations, force evaluations = 772 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.602 | 22.602 | 22.602 | 0.0 | 97.51 Neigh | 0.13663 | 0.13663 | 0.13663 | 0.0 | 0.59 Comm | 0.095912 | 0.095912 | 0.095912 | 0.0 | 0.41 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.0011721 | 0.0011721 | 0.0011721 | 0.0 | 0.01 Other | | 0.3423 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137206 ave 137206 max 137206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137206 Ave neighs/atom = 1182.81 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 : 493114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493114 -13.780924 -13.780924 13.276534 -3.3514871 3.2935387 39.887551 -13.780924 0 493200 -13.781695 -13.781695 -0.37092517 0.0078277614 0.067971497 -1.1885748 -13.781695 0 493300 -13.781698 -13.781698 0.16156717 0.39501092 0.24577021 -0.15607961 -13.781698 0 493400 -13.781699 -13.781699 0.13613571 0.14681651 0.052651655 0.20893896 -13.781699 0 493500 -13.781701 -13.781701 -0.0036481748 0.0088438175 0.006301375 -0.026089717 -13.781701 0 493600 -13.781701 -13.781701 -0.00045465644 -0.0024035855 0.007531066 -0.0064914499 -13.781701 0 493700 -13.781701 -13.781701 0.0008137404 -0.00070005118 0.002961717 0.00017955539 -13.781701 0 493800 -13.781701 -13.781701 0.0014168076 -0.0022722339 0.0014781867 0.0050444701 -13.781701 0 493900 -13.781701 -13.781701 2.6444889e-05 9.8695865e-06 7.1510185e-05 -2.0451047e-06 -13.781701 0 494000 -13.781701 -13.781701 8.5356494e-08 4.9374687e-07 -9.0217961e-07 6.6450223e-07 -13.781701 0 494100 -13.781701 -13.781701 -3.5825403e-10 -2.2989283e-10 -6.1849267e-10 -2.2637658e-10 -13.781701 0 494130 -13.781701 -13.781701 -9.7106942e-11 -1.7999048e-10 -1.068638e-10 -4.466548e-12 -13.781701 0 Loop time of 31.4843 on 1 procs for 1016 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.780924449 -13.7817010641 -13.7817010641 Force two-norm initial, final = 0.132614 9.23634e-13 Force max component initial, final = 0.12911 5.82926e-13 Final line search alpha, max atom move = 1 5.82926e-13 Iterations, force evaluations = 1016 2029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.855 | 30.855 | 30.855 | 0.0 | 98.00 Neigh | 0.0506 | 0.0506 | 0.0506 | 0.0 | 0.16 Comm | 0.16068 | 0.16068 | 0.16068 | 0.0 | 0.51 Output | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.00 Modify | 0.001545 | 0.001545 | 0.001545 | 0.0 | 0.00 Other | | 0.4164 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137107 ave 137107 max 137107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137107 Ave neighs/atom = 1181.96 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 : 494130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494130 -13.77376 -13.77376 12.455347 -3.504562 3.0433007 37.827301 -13.77376 0 494200 -13.774445 -13.774445 -1.0414213 0.41225243 -0.83678268 -2.6997337 -13.774445 0 494300 -13.77445 -13.77445 -0.16309673 -0.26731452 -0.16870625 -0.05326941 -13.77445 0 494400 -13.77445 -13.77445 -0.12370781 -0.12451581 -0.18173182 -0.064875801 -13.77445 0 494500 -13.774451 -13.774451 0.095893301 0.0025543247 -0.1019317 0.38705728 -13.774451 0 494600 -13.774451 -13.774451 0.0032178942 0.0064439407 0.0085655962 -0.0053558543 -13.774451 0 494700 -13.774451 -13.774451 0.0095294594 0.0081546461 0.014085381 0.0063483512 -13.774451 0 494800 -13.774451 -13.774451 0.00044510571 0.0017689807 0.0010210132 -0.0014546768 -13.774451 0 494836 -13.774451 -13.774451 -2.5075093e-07 -2.5259506e-05 1.8742634e-05 5.7646186e-06 -13.774451 0 Loop time of 20.4047 on 1 procs for 706 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7737599388 -13.7744508406 -13.7744508406 Force two-norm initial, final = 0.12583 1.05487e-06 Force max component initial, final = 0.122495 2.80477e-07 Final line search alpha, max atom move = 0.5 1.40238e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.88 | 19.88 | 19.88 | 0.0 | 97.43 Neigh | 0.10675 | 0.10675 | 0.10675 | 0.0 | 0.52 Comm | 0.15246 | 0.15246 | 0.15246 | 0.0 | 0.75 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.01 Other | | 0.2638 | | | 1.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137099 ave 137099 max 137099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137099 Ave neighs/atom = 1181.89 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 : 494836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494836 -13.767511 -13.767511 11.053254 -3.3022384 2.6718374 33.790163 -13.767511 0 494900 -13.768045 -13.768045 0.75812987 -1.7227627 2.753671 1.2434813 -13.768045 0 495000 -13.768057 -13.768057 -0.17066033 -0.38807077 0.012745722 -0.13665595 -13.768057 0 495100 -13.768058 -13.768058 -0.14618663 -0.2933852 -0.025369719 -0.11980496 -13.768058 0 495200 -13.768059 -13.768059 0.29121071 0.72180783 -0.37099219 0.52281648 -13.768059 0 495300 -13.768059 -13.768059 0.00068885202 -0.012489282 -0.014631071 0.02918691 -13.768059 0 495400 -13.768059 -13.768059 -0.010442824 -0.016758159 -0.024015001 0.0094446897 -13.768059 0 495500 -13.768059 -13.768059 -0.0083848862 -0.0087162346 -0.010801923 -0.005636501 -13.768059 0 495600 -13.768059 -13.768059 -0.0017439026 0.0054106268 -0.0097311544 -0.00091118023 -13.768059 0 495700 -13.768059 -13.768059 -0.00032440307 0.00061334546 5.5899179e-05 -0.0016424539 -13.768059 0 495800 -13.768059 -13.768059 -4.4502962e-05 -0.00017572811 7.2973993e-05 -3.0754769e-05 -13.768059 0 495828 -13.768059 -13.768059 0.00047059828 -0.0012361893 0.00076596852 0.0018820156 -13.768059 0 Loop time of 26.573 on 1 procs for 992 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7675105221 -13.7680594278 -13.7680594278 Force two-norm initial, final = 0.112434 7.74654e-06 Force max component initial, final = 0.109468 6.0969e-06 Final line search alpha, max atom move = 1 6.0969e-06 Iterations, force evaluations = 992 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.875 | 25.875 | 25.875 | 0.0 | 97.37 Neigh | 0.096027 | 0.096027 | 0.096027 | 0.0 | 0.36 Comm | 0.13321 | 0.13321 | 0.13321 | 0.0 | 0.50 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.0014853 | 0.0014853 | 0.0014853 | 0.0 | 0.01 Other | | 0.4672 | | | 1.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137011 ave 137011 max 137011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137011 Ave neighs/atom = 1181.13 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 : 495828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495828 -13.762289 -13.762289 9.2754646 -2.9680944 2.2195981 28.57489 -13.762289 0 495900 -13.762679 -13.762679 -0.19646786 -0.32957374 0.076863817 -0.33669366 -13.762679 0 496000 -13.762683 -13.762683 -0.042473408 0.052210503 -0.13043932 -0.04919141 -13.762683 0 496100 -13.762684 -13.762684 -0.024952795 -0.093841441 0.060143664 -0.041160607 -13.762684 0 496200 -13.762684 -13.762684 0.076896179 0.086458927 0.089477045 0.054752566 -13.762684 0 496300 -13.762684 -13.762684 0.0012146199 -0.00036732733 0.0056884138 -0.0016772267 -13.762684 0 496400 -13.762684 -13.762684 0.0014029457 -0.0038988131 0.00016276104 0.0079448891 -13.762684 0 496500 -13.762684 -13.762684 -0.00051476386 -0.0010561078 -0.00050255705 1.4373288e-05 -13.762684 0 496600 -13.762684 -13.762684 0.0013004034 0.0020760495 0.00093713767 0.0008880231 -13.762684 0 496700 -13.762684 -13.762684 -9.4034474e-06 -8.7294429e-06 -5.1027031e-06 -1.4378196e-05 -13.762684 0 496800 -13.762684 -13.762684 5.2088506e-08 -6.6204419e-09 5.1415198e-08 1.1147076e-07 -13.762684 0 496885 -13.762684 -13.762684 1.2788706e-10 3.5254697e-10 -2.4322489e-10 2.743391e-10 -13.762684 0 Loop time of 30.6535 on 1 procs for 1057 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7622885314 -13.7626836554 -13.7626836554 Force two-norm initial, final = 0.0951327 3.83813e-11 Force max component initial, final = 0.0926082 9.3404e-12 Final line search alpha, max atom move = 0.5 4.6702e-12 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.998 | 29.998 | 29.998 | 0.0 | 97.86 Neigh | 0.08134 | 0.08134 | 0.08134 | 0.0 | 0.27 Comm | 0.16066 | 0.16066 | 0.16066 | 0.0 | 0.52 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.00 Modify | 0.0016932 | 0.0016932 | 0.0016932 | 0.0 | 0.01 Other | | 0.4112 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136959 ave 136959 max 136959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136959 Ave neighs/atom = 1180.68 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 : 496885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496885 -13.758127 -13.758127 7.3929652 -2.4939323 1.7448694 22.927959 -13.758127 0 496900 -13.758336 -13.758336 -6.1719872 -5.2974485 -10.241779 -2.9767344 -13.758336 0 497000 -13.758384 -13.758384 0.082146967 -0.073126566 0.178811 0.14075646 -13.758384 0 497100 -13.758384 -13.758384 0.018446746 -0.036049963 0.094455204 -0.0030650042 -13.758384 0 497200 -13.758384 -13.758384 0.0060831258 0.017881468 -0.011815073 0.012182983 -13.758384 0 497300 -13.758384 -13.758384 -0.00016489992 -0.00032339906 -0.00047992537 0.00030862469 -13.758384 0 497400 -13.758384 -13.758384 -0.00060711443 -0.0003978274 -0.00045700365 -0.00096651223 -13.758384 0 497500 -13.758384 -13.758384 0.00017422895 0.00023903129 0.00028676508 -3.109512e-06 -13.758384 0 497600 -13.758384 -13.758384 -1.3173234e-05 -4.752962e-06 -1.6754733e-05 -1.8012007e-05 -13.758384 0 497700 -13.758384 -13.758384 -2.4380569e-06 -2.0036913e-06 -7.574681e-06 2.2642016e-06 -13.758384 0 497792 -13.758384 -13.758384 -4.8910007e-07 -1.3685223e-06 -3.9517859e-07 2.9640066e-07 -13.758384 0 Loop time of 23.7087 on 1 procs for 907 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 = -13.758127364 -13.7583839347 -13.7583839347 Force two-norm initial, final = 0.0763632 4.72256e-09 Force max component initial, final = 0.0743321 4.43811e-09 Final line search alpha, max atom move = 1 4.43811e-09 Iterations, force evaluations = 907 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.241 | 23.241 | 23.241 | 0.0 | 98.03 Neigh | 0.021556 | 0.021556 | 0.021556 | 0.0 | 0.09 Comm | 0.11584 | 0.11584 | 0.11584 | 0.0 | 0.49 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.0018237 | 0.0018237 | 0.0018237 | 0.0 | 0.01 Other | | 0.3278 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136975 ave 136975 max 136975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136975 Ave neighs/atom = 1180.82 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 : 497792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497792 -13.755025 -13.755025 5.4779879 -1.9359791 1.2735211 17.096422 -13.755025 0 497800 -13.755121 -13.755121 1.1448601 3.1429855 1.2464699 -0.95487506 -13.755121 0 497900 -13.755164 -13.755164 -0.094589291 -0.42090563 0.26948177 -0.13234401 -13.755164 0 498000 -13.755169 -13.755169 -0.40457459 -0.58153742 -0.59588879 -0.036297573 -13.755169 0 498100 -13.75517 -13.75517 -0.01196684 -0.00018605667 -0.023038076 -0.012676388 -13.75517 0 498200 -13.75517 -13.75517 -0.033979354 -0.020460393 -0.034303977 -0.047173692 -13.75517 0 498300 -13.75517 -13.75517 0.0009749374 0.00029708364 2.3730752e-05 0.0026039978 -13.75517 0 498400 -13.75517 -13.75517 -3.9023666e-06 3.2380915e-06 1.2557831e-05 -2.7503022e-05 -13.75517 0 498498 -13.75517 -13.75517 -9.7909727e-10 -6.545076e-08 6.9185544e-08 -6.6720756e-09 -13.75517 0 Loop time of 22.3796 on 1 procs for 706 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7550250391 -13.7551698025 -13.7551698025 Force two-norm initial, final = 0.0569659 1.33092e-09 Force max component initial, final = 0.0554417 2.24403e-10 Final line search alpha, max atom move = 0.5 1.12202e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.769 | 21.769 | 21.769 | 0.0 | 97.27 Neigh | 0.047191 | 0.047191 | 0.047191 | 0.0 | 0.21 Comm | 0.17704 | 0.17704 | 0.17704 | 0.0 | 0.79 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.0015223 | 0.0015223 | 0.0015223 | 0.0 | 0.01 Other | | 0.3847 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136927 ave 136927 max 136927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136927 Ave neighs/atom = 1180.41 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 : 498498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498498 -13.752967 -13.752967 3.6230592 -1.2857318 0.85214806 11.302761 -13.752967 0 498500 -13.752971 -13.752971 -0.11714195 0.50937852 0.44163332 -1.3024377 -13.752971 0 498600 -13.753028 -13.753028 -0.01895485 -0.015036579 -0.83504825 0.79322028 -13.753028 0 498700 -13.753031 -13.753031 0.020668406 0.32935938 0.080470384 -0.34782455 -13.753031 0 498800 -13.753032 -13.753032 -0.14280528 -0.043205621 -0.23840178 -0.14680845 -13.753032 0 498900 -13.753032 -13.753032 0.019575832 0.020111305 0.028974108 0.009642082 -13.753032 0 499000 -13.753032 -13.753032 0.010903061 0.019885019 0.0049932703 0.0078308935 -13.753032 0 499100 -13.753032 -13.753032 0.0013517476 0.0013301308 0.00075844156 0.0019666705 -13.753032 0 499200 -13.753032 -13.753032 6.4532584e-06 5.1914807e-06 4.4730953e-06 9.6951992e-06 -13.753032 0 499204 -13.753032 -13.753032 -6.344553e-09 1.3064052e-06 -1.2485361e-06 -7.6902715e-08 -13.753032 0 Loop time of 22.0026 on 1 procs for 706 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7529674654 -13.7530318414 -13.7530318414 Force two-norm initial, final = 0.0376694 3.39124e-08 Force max component initial, final = 0.0366612 6.96432e-09 Final line search alpha, max atom move = 0.5 3.48216e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.487 | 21.487 | 21.487 | 0.0 | 97.66 Neigh | 0.017972 | 0.017972 | 0.017972 | 0.0 | 0.08 Comm | 0.11151 | 0.11151 | 0.11151 | 0.0 | 0.51 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.00 Modify | 0.0016544 | 0.0016544 | 0.0016544 | 0.0 | 0.01 Other | | 0.3841 | | | 1.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136967 ave 136967 max 136967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136967 Ave neighs/atom = 1180.75 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499204 -13.751939 -13.751939 1.787672 -0.66985569 0.42127686 5.6115947 -13.751939 0 499300 -13.751955 -13.751955 0.043710457 0.082942158 0.0099632724 0.038225941 -13.751955 0 499400 -13.751955 -13.751955 0.062299148 0.090068196 0.12397437 -0.027145119 -13.751955 0 499500 -13.751955 -13.751955 0.011919307 0.0058231519 0.0066022793 0.02333249 -13.751955 0 499600 -13.751955 -13.751955 0.00088838827 0.0018011247 -0.00025590823 0.0011199483 -13.751955 0 499700 -13.751955 -13.751955 -0.0033819663 -0.0045043436 -0.00095248923 -0.004689066 -13.751955 0 499800 -13.751955 -13.751955 0.0020133277 0.00054153311 0.0031526833 0.0023457667 -13.751955 0 499883 -13.751955 -13.751955 0.00027682249 0.0008694427 0.00043427075 -0.00047324598 -13.751955 0 Loop time of 17.109 on 1 procs for 679 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7519390907 -13.7519553548 -13.7519553548 Force two-norm initial, final = 0.0187175 3.74421e-06 Force max component initial, final = 0.0182042 2.82072e-06 Final line search alpha, max atom move = 1 2.82072e-06 Iterations, force evaluations = 679 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.718 | 16.718 | 16.718 | 0.0 | 97.71 Neigh | 0.026358 | 0.026358 | 0.026358 | 0.0 | 0.15 Comm | 0.1184 | 0.1184 | 0.1184 | 0.0 | 0.69 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.0017533 | 0.0017533 | 0.0017533 | 0.0 | 0.01 Other | | 0.2445 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136935 ave 136935 max 136935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136935 Ave neighs/atom = 1180.47 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499883 -13.751932 -13.751932 0.050663574 0.018171852 0.010467687 0.12335118 -13.751932 0 499900 -13.751932 -13.751932 0.00060511492 0.0010077923 0.00094984219 -0.00014228969 -13.751932 0 500000 -13.751932 -13.751932 -9.7903037e-05 -0.0001859264 -1.1519408e-05 -9.62633e-05 -13.751932 0 500100 -13.751932 -13.751932 -2.5634084e-05 -2.7287309e-05 -5.5151896e-05 5.5369521e-06 -13.751932 0 500200 -13.751932 -13.751932 8.1473475e-07 -2.0071533e-06 4.5808418e-06 -1.2948417e-07 -13.751932 0 500238 -13.751932 -13.751932 8.0055853e-11 -1.3775507e-08 1.2508335e-09 1.2764841e-08 -13.751932 0 Loop time of 10.6477 on 1 procs for 355 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.751932264 -13.751932272 -13.751932272 Force two-norm initial, final = 0.000413276 1.94493e-09 Force max component initial, final = 0.000400183 3.97433e-10 Final line search alpha, max atom move = 0.5 1.98716e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.359 | 10.359 | 10.359 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10914 | 0.10914 | 0.10914 | 0.0 | 1.03 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.01 Other | | 0.1779 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136865 ave 136865 max 136865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136865 Ave neighs/atom = 1179.87 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500238 -13.752948 -13.752948 -1.6588047 0.65138656 -0.37552072 -5.2522798 -13.752948 0 500300 -13.752962 -13.752962 -0.23158226 -0.02592623 -0.24038272 -0.42843784 -13.752962 0 500400 -13.752962 -13.752962 0.05723017 0.053355761 0.06459669 0.053738058 -13.752962 0 500500 -13.752962 -13.752962 -0.025481779 -0.024403719 -0.028077844 -0.023963775 -13.752962 0 500600 -13.752962 -13.752962 -0.0042924008 -0.0069389421 -0.0016219507 -0.0043163096 -13.752962 0 500700 -13.752962 -13.752962 -0.0024162991 0.0017461681 -0.0073034019 -0.0016916635 -13.752962 0 500800 -13.752962 -13.752962 0.004466191 -0.0001676596 0.0084651416 0.0051010908 -13.752962 0 500900 -13.752962 -13.752962 0.00065821589 -9.7406178e-05 0.0015802912 0.00049176265 -13.752962 0 500947 -13.752962 -13.752962 1.9887509e-06 5.3035536e-05 3.72151e-05 -8.4284383e-05 -13.752962 0 Loop time of 21.2215 on 1 procs for 709 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.752947878 -13.7529624909 -13.7529624909 Force two-norm initial, final = 0.0175203 9.58189e-07 Force max component initial, final = 0.0170398 2.73441e-07 Final line search alpha, max atom move = 0.5 1.36721e-07 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.55 | 20.55 | 20.55 | 0.0 | 96.84 Neigh | 0.021518 | 0.021518 | 0.021518 | 0.0 | 0.10 Comm | 0.21106 | 0.21106 | 0.21106 | 0.0 | 0.99 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.00 Modify | 0.0023024 | 0.0023024 | 0.0023024 | 0.0 | 0.01 Other | | 0.4362 | | | 2.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136761 ave 136761 max 136761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136761 Ave neighs/atom = 1178.97 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500947 -13.754995 -13.754995 -3.3720084 1.223163 -0.78123729 -10.557951 -13.754995 0 501000 -13.755052 -13.755052 -0.52741615 -1.1175705 -0.73456415 0.26988621 -13.755052 0 501100 -13.755054 -13.755054 0.097239295 -0.04446799 0.079373412 0.25681246 -13.755054 0 501200 -13.755055 -13.755055 0.058619317 0.08550229 0.093468085 -0.0031124221 -13.755055 0 501300 -13.755055 -13.755055 0.0042622112 0.06878909 -0.049351089 -0.0066513669 -13.755055 0 501400 -13.755055 -13.755055 0.044491128 0.034084781 0.043352939 0.056035664 -13.755055 0 501500 -13.755055 -13.755055 0.0045360095 0.010941108 0.0020297319 0.00063718826 -13.755055 0 501600 -13.755055 -13.755055 -0.0011384082 0.00086683507 -0.0030650738 -0.0012169857 -13.755055 0 501700 -13.755055 -13.755055 -0.0029493654 -0.0070633609 0.0029491163 -0.0047338516 -13.755055 0 501800 -13.755055 -13.755055 -0.00029303935 0.00014611811 -0.00060883385 -0.00041640231 -13.755055 0 501900 -13.755055 -13.755055 -2.2896292e-05 -0.00011515498 3.1777183e-05 1.4688923e-05 -13.755055 0 502000 -13.755055 -13.755055 -4.7197344e-06 8.3975465e-06 -2.0287623e-05 -2.269127e-06 -13.755055 0 502004 -13.755055 -13.755055 -1.1821813e-07 -8.82837e-08 -1.149149e-07 -1.5145579e-07 -13.755055 0 Loop time of 32.8764 on 1 procs for 1057 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7549953557 -13.755054825 -13.755054825 Force two-norm initial, final = 0.0351829 1.57249e-08 Force max component initial, final = 0.0342504 4.01971e-09 Final line search alpha, max atom move = 0.5 2.00985e-09 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.81 | 31.81 | 31.81 | 0.0 | 96.76 Neigh | 0.033875 | 0.033875 | 0.033875 | 0.0 | 0.10 Comm | 0.29806 | 0.29806 | 0.29806 | 0.0 | 0.91 Output | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.00 Modify | 0.025435 | 0.025435 | 0.025435 | 0.0 | 0.08 Other | | 0.7078 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136825 ave 136825 max 136825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136825 Ave neighs/atom = 1179.53 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 : 502004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502004 -13.758089 -13.758089 -4.9976936 1.7451414 -1.1592353 -15.578987 -13.758089 0 502100 -13.758221 -13.758221 -0.2853511 -0.2046918 -0.023216369 -0.62814512 -13.758221 0 502200 -13.758222 -13.758222 0.088248861 0.093794333 0.11652994 0.05442231 -13.758222 0 502300 -13.758222 -13.758222 -0.01785431 -0.067243594 -0.07428851 0.087969175 -13.758222 0 502400 -13.758222 -13.758222 -0.00049311395 -0.0023644994 0.00057987757 0.00030527998 -13.758222 0 502500 -13.758222 -13.758222 -4.4946614e-06 -7.3521023e-06 2.8524336e-05 -3.4656217e-05 -13.758222 0 502600 -13.758222 -13.758222 -4.459575e-07 6.0524722e-07 -9.5280411e-07 -9.9031561e-07 -13.758222 0 502700 -13.758222 -13.758222 -6.9326418e-07 -8.5712086e-07 4.901944e-07 -1.7128661e-06 -13.758222 0 502716 -13.758222 -13.758222 4.3242244e-09 4.6941656e-09 4.0512127e-09 4.2272948e-09 -13.758222 0 Loop time of 27.6681 on 1 procs for 712 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7580892445 -13.7582223303 -13.7582223303 Force two-norm initial, final = 0.0519017 1.71756e-10 Force max component initial, final = 0.0505319 2.7467e-11 Final line search alpha, max atom move = 0.5 1.37335e-11 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.746 | 26.746 | 26.746 | 0.0 | 96.67 Neigh | 0.066208 | 0.066208 | 0.066208 | 0.0 | 0.24 Comm | 0.23575 | 0.23575 | 0.23575 | 0.0 | 0.85 Output | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.00 Modify | 0.0021698 | 0.0021698 | 0.0021698 | 0.0 | 0.01 Other | | 0.6178 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136873 ave 136873 max 136873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136873 Ave neighs/atom = 1179.94 Neighbor list builds = 17 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 : 502716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502716 -13.762241 -13.762241 -6.5623753 2.2246392 -1.5418439 -20.369921 -13.762241 0 502800 -13.762474 -13.762474 -0.051429179 -0.10619564 0.0036378121 -0.051729714 -13.762474 0 502900 -13.762474 -13.762474 -0.025442622 -0.036560963 -0.034969211 -0.0047976902 -13.762474 0 503000 -13.762474 -13.762474 -0.035645741 -0.036265952 -0.037939163 -0.032732108 -13.762474 0 503100 -13.762474 -13.762474 0.042248711 -0.12978427 0.19184416 0.06468624 -13.762474 0 503200 -13.762474 -13.762474 0.014362259 0.0065694742 0.0038333529 0.03268395 -13.762474 0 503300 -13.762474 -13.762474 0.00072453167 0.0048771151 -0.00013531692 -0.0025682031 -13.762474 0 503400 -13.762474 -13.762474 0.00014708974 -6.7479204e-05 0.00017391405 0.00033483438 -13.762474 0 503422 -13.762474 -13.762474 -1.4528206e-07 -8.2819396e-08 -1.1395967e-07 -2.3906712e-07 -13.762474 0 Loop time of 28.0236 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7622410686 -13.7624744876 -13.7624744876 Force two-norm initial, final = 0.0678534 1.88284e-08 Force max component initial, final = 0.066058 4.03248e-09 Final line search alpha, max atom move = 0.5 2.01624e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.22 | 27.22 | 27.22 | 0.0 | 97.13 Neigh | 0.14111 | 0.14111 | 0.14111 | 0.0 | 0.50 Comm | 0.23525 | 0.23525 | 0.23525 | 0.0 | 0.84 Output | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.00 Modify | 0.002228 | 0.002228 | 0.002228 | 0.0 | 0.01 Other | | 0.4245 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136897 ave 136897 max 136897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136897 Ave neighs/atom = 1180.15 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 : 503422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503422 -13.767448 -13.767448 -8.0884426 2.532459 -1.8860773 -24.91171 -13.767448 0 503500 -13.767799 -13.767799 -0.056502695 -0.18516024 0.12312075 -0.1074686 -13.767799 0 503600 -13.767803 -13.767803 -0.083797009 -0.15918059 0.11870768 -0.21091812 -13.767803 0 503700 -13.767803 -13.767803 -0.025173835 -0.021791128 0.0045865961 -0.058316972 -13.767803 0 503800 -13.767803 -13.767803 0.0078940856 0.007211326 -0.00092721339 0.017398144 -13.767803 0 503900 -13.767803 -13.767803 0.00021672723 -0.003601694 -0.00038390351 0.0046357792 -13.767803 0 504000 -13.767803 -13.767803 -7.5328985e-05 -6.7048116e-05 -7.9307668e-05 -7.9631172e-05 -13.767803 0 504100 -13.767803 -13.767803 1.0322833e-06 1.2594898e-06 2.9247989e-06 -1.0874387e-06 -13.767803 0 504133 -13.767803 -13.767803 2.5418933e-09 2.0941648e-07 -2.4255463e-07 4.0763832e-08 -13.767803 0 Loop time of 27.9862 on 1 procs for 711 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7674476519 -13.7678034391 -13.7678034391 Force two-norm initial, final = 0.0829125 1.99713e-09 Force max component initial, final = 0.0807647 7.86137e-10 Final line search alpha, max atom move = 0.5 3.93069e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.969 | 26.969 | 26.969 | 0.0 | 96.36 Neigh | 0.14435 | 0.14435 | 0.14435 | 0.0 | 0.52 Comm | 0.29942 | 0.29942 | 0.29942 | 0.0 | 1.07 Output | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.00 Modify | 0.013197 | 0.013197 | 0.013197 | 0.0 | 0.05 Other | | 0.56 | | | 2.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136961 ave 136961 max 136961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136961 Ave neighs/atom = 1180.7 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 : 504133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504133 -13.773663 -13.773663 -9.462152 2.7600367 -2.2420384 -28.904454 -13.773663 0 504200 -13.774145 -13.774145 0.2379034 -0.025703757 0.3793378 0.36007615 -13.774145 0 504300 -13.774151 -13.774151 0.0038719168 -0.10763225 0.070802708 0.04844529 -13.774151 0 504400 -13.774151 -13.774151 -0.14809468 -0.12280887 -0.10780757 -0.2136676 -13.774151 0 504500 -13.774152 -13.774152 -0.016007512 -0.062824644 0.035123486 -0.020321378 -13.774152 0 504600 -13.774152 -13.774152 -0.039451455 -0.081970102 -0.082887018 0.046502755 -13.774152 0 504700 -13.774152 -13.774152 0.016717468 0.034234412 0.034726893 -0.018808902 -13.774152 0 504800 -13.774152 -13.774152 -0.0033897189 -0.0067365176 -0.0068425102 0.003409871 -13.774152 0 504900 -13.774152 -13.774152 5.6647807e-05 -0.00012840735 0.00023449039 6.386038e-05 -13.774152 0 505000 -13.774152 -13.774152 1.7983887e-06 -4.8962203e-06 8.1139174e-06 2.1774691e-06 -13.774152 0 505100 -13.774152 -13.774152 8.4086772e-09 3.4075022e-08 6.6452994e-09 -1.549429e-08 -13.774152 0 505200 -13.774152 -13.774152 -1.2671561e-10 -9.6164204e-10 3.4572013e-10 2.3577509e-10 -13.774152 0 505237 -13.774152 -13.774152 -2.2572083e-11 -6.8552978e-11 -3.8217117e-11 3.9053845e-11 -13.774152 0 Loop time of 43.5064 on 1 procs for 1104 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 = -13.7736633597 -13.7741523728 -13.7741523728 Force two-norm initial, final = 0.0961537 6.10578e-13 Force max component initial, final = 0.0936781 2.22076e-13 Final line search alpha, max atom move = 1 2.22076e-13 Iterations, force evaluations = 1104 2205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.145 | 42.145 | 42.145 | 0.0 | 96.87 Neigh | 0.10744 | 0.10744 | 0.10744 | 0.0 | 0.25 Comm | 0.36709 | 0.36709 | 0.36709 | 0.0 | 0.84 Output | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.00 Modify | 0.0035644 | 0.0035644 | 0.0035644 | 0.0 | 0.01 Other | | 0.8828 | | | 2.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137051 ave 137051 max 137051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137051 Ave neighs/atom = 1181.47 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 : 505237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505237 -13.780758 -13.780758 -10.547786 2.869994 -2.5419834 -31.971369 -13.780758 0 505300 -13.781347 -13.781347 1.0154633 1.3715356 0.55928765 1.1155666 -13.781347 0 505400 -13.781367 -13.781367 -0.24262949 0.085699358 -0.27282808 -0.54075974 -13.781367 0 505500 -13.781369 -13.781369 -0.13736273 -0.13008513 -0.2881198 0.0061167171 -13.781369 0 505600 -13.781369 -13.781369 0.051932493 0.15671844 -0.071089121 0.070168163 -13.781369 0 505700 -13.781369 -13.781369 0.054228789 0.047134332 0.070430254 0.045121782 -13.781369 0 505800 -13.781369 -13.781369 -0.00054977002 0.0027114334 -0.0018474918 -0.0025132517 -13.781369 0 505900 -13.781369 -13.781369 -0.004134175 -0.0026625461 -0.0077011037 -0.0020388753 -13.781369 0 506000 -13.781369 -13.781369 -8.354256e-05 -0.00045881672 -0.00047128338 0.00067947242 -13.781369 0 506100 -13.781369 -13.781369 0.0011802489 0.001530625 0.0015345717 0.00047554986 -13.781369 0 506200 -13.781369 -13.781369 -2.1789435e-05 -2.2956759e-05 -2.291593e-05 -1.9495617e-05 -13.781369 0 506300 -13.781369 -13.781369 1.0830439e-07 -5.7884946e-07 -4.064541e-07 1.3102167e-06 -13.781369 0 506400 -13.781369 -13.781369 1.3470902e-07 1.441869e-07 3.2937951e-07 -6.9439342e-08 -13.781369 0 506500 -13.781369 -13.781369 -3.7196206e-09 -1.9415449e-09 -4.215871e-10 -8.7957297e-09 -13.781369 0 506600 -13.781369 -13.781369 -1.2433327e-10 -2.2619497e-10 -1.8431627e-10 3.7511438e-11 -13.781369 0 506613 -13.781369 -13.781369 -2.1521539e-10 -5.4691778e-11 -4.0040426e-11 -5.5091398e-10 -13.781369 0 Loop time of 54.5488 on 1 procs for 1376 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 = -13.7807578022 -13.7813694476 -13.7813694476 Force two-norm initial, final = 0.106317 1.99516e-12 Force max component initial, final = 0.103578 1.78486e-12 Final line search alpha, max atom move = 1 1.78486e-12 Iterations, force evaluations = 1376 2750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.763 | 52.763 | 52.763 | 0.0 | 96.73 Neigh | 0.1749 | 0.1749 | 0.1749 | 0.0 | 0.32 Comm | 0.52893 | 0.52893 | 0.52893 | 0.0 | 0.97 Output | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.00 Modify | 0.0047631 | 0.0047631 | 0.0047631 | 0.0 | 0.01 Other | | 1.076 | | | 1.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137069 ave 137069 max 137069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137069 Ave neighs/atom = 1181.63 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506613 -13.788442 -13.788442 -11.147718 2.7861988 -2.7001638 -33.52919 -13.788442 0 506700 -13.78912 -13.78912 0.05290339 0.14014326 0.27341736 -0.25485045 -13.78912 0 506800 -13.789129 -13.789129 -0.04156289 -0.054098325 0.030220424 -0.10081077 -13.789129 0 506900 -13.789129 -13.789129 -0.0044512253 -0.011821661 -0.0062943778 0.004762363 -13.789129 0 507000 -13.789129 -13.789129 0.0009802121 -0.032242028 0.021400678 0.013781986 -13.789129 0 507100 -13.789129 -13.789129 -0.0023889901 -0.0022334049 -0.0020491481 -0.0028844173 -13.789129 0 507200 -13.789129 -13.789129 0.00030993367 0.00051116468 0.0005856253 -0.00016698897 -13.789129 0 507300 -13.789129 -13.789129 6.7722772e-05 -0.0020047688 -0.0014222609 0.003630198 -13.789129 0 507400 -13.789129 -13.789129 0.0011587792 0.0018462674 0.00047565264 0.0011544175 -13.789129 0 507500 -13.789129 -13.789129 -0.00050856356 -0.00038028591 -0.00058545804 -0.00055994674 -13.789129 0 507520 -13.789129 -13.789129 0.0001392354 0.00042425376 -0.0001496245 0.00014307693 -13.789129 0 Loop time of 36.0184 on 1 procs for 907 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 = -13.7884421177 -13.7891288565 -13.7891288565 Force two-norm initial, final = 0.111448 1.53731e-06 Force max component initial, final = 0.108579 1.37311e-06 Final line search alpha, max atom move = 1 1.37311e-06 Iterations, force evaluations = 907 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.528 | 34.528 | 34.528 | 0.0 | 95.86 Neigh | 0.27566 | 0.27566 | 0.27566 | 0.0 | 0.77 Comm | 0.40418 | 0.40418 | 0.40418 | 0.0 | 1.12 Output | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.00 Modify | 0.0029762 | 0.0029762 | 0.0029762 | 0.0 | 0.01 Other | | 0.8071 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137142 ave 137142 max 137142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137142 Ave neighs/atom = 1182.26 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507520 -13.796175 -13.796175 -11.030505 2.4021212 -2.6944032 -32.799234 -13.796175 0 507600 -13.79683 -13.79683 -0.237706 -0.47983183 -1.022414 0.78912784 -13.79683 0 507700 -13.796839 -13.796839 0.012234429 -0.021342771 0.024640789 0.03340527 -13.796839 0 507800 -13.796839 -13.796839 0.010404807 0.013795576 0.0024228989 0.014995947 -13.796839 0 507900 -13.796839 -13.796839 -0.0070753058 -0.011837166 -0.0017495885 -0.0076391634 -13.796839 0 508000 -13.796839 -13.796839 -0.0012434388 0.0027988516 -0.0032686342 -0.0032605338 -13.796839 0 508100 -13.796839 -13.796839 0.0026639422 0.0062594182 -0.00066899963 0.0024014081 -13.796839 0 508200 -13.796839 -13.796839 0.00098157153 1.9308885e-05 0.0018864016 0.001039004 -13.796839 0 508300 -13.796839 -13.796839 -0.00017784293 -0.00020086309 -0.00024831553 -8.4350164e-05 -13.796839 0 508400 -13.796839 -13.796839 -5.3105154e-06 5.3633995e-06 -1.7198204e-05 -4.0967415e-06 -13.796839 0 508500 -13.796839 -13.796839 -8.2901451e-06 2.6079866e-07 -1.1579428e-05 -1.3551806e-05 -13.796839 0 508575 -13.796839 -13.796839 -2.7161986e-07 2.7214513e-07 3.290821e-07 -1.4160868e-06 -13.796839 0 Loop time of 43.0163 on 1 procs for 1055 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7961746292 -13.796838976 -13.796838976 Force two-norm initial, final = 0.10895 6.52316e-09 Force max component initial, final = 0.106168 4.58407e-09 Final line search alpha, max atom move = 0.5 2.29203e-09 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.719 | 41.719 | 41.719 | 0.0 | 96.98 Neigh | 0.15972 | 0.15972 | 0.15972 | 0.0 | 0.37 Comm | 0.37856 | 0.37856 | 0.37856 | 0.0 | 0.88 Output | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.00 Modify | 0.0051515 | 0.0051515 | 0.0051515 | 0.0 | 0.01 Other | | 0.753 | | | 1.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137246 ave 137246 max 137246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137246 Ave neighs/atom = 1183.16 Neighbor list builds = 40 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508575 -13.80307 -13.80307 -9.6253634 1.8385688 -2.3219053 -28.392754 -13.80307 0 508600 -13.803516 -13.803516 -0.39841869 -0.88843669 2.0494935 -2.3563129 -13.803516 0 508700 -13.803568 -13.803568 -0.20955396 0.41637703 -0.34598991 -0.69904898 -13.803568 0 508800 -13.80357 -13.80357 -0.0010209856 -0.021510817 -0.12557239 0.14402025 -13.80357 0 508900 -13.803571 -13.803571 0.061348867 -0.090891667 0.1776443 0.097293968 -13.803571 0 509000 -13.803571 -13.803571 -0.0034666394 -0.017597787 0.0031928244 0.004005044 -13.803571 0 509100 -13.803571 -13.803571 -0.0010176379 -0.0059078594 0.0028255599 2.9385706e-05 -13.803571 0 509200 -13.803571 -13.803571 0.0017187808 0.00051765352 0.001116421 0.0035222678 -13.803571 0 509265 -13.803571 -13.803571 -0.00056133739 -0.00041795413 -0.0002767638 -0.00098929425 -13.803571 0 Loop time of 30.4761 on 1 procs for 690 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 = -13.8030695229 -13.8035708645 -13.8035708645 Force two-norm initial, final = 0.0942679 4.02244e-06 Force max component initial, final = 0.0918666 3.20116e-06 Final line search alpha, max atom move = 1 3.20116e-06 Iterations, force evaluations = 690 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.335 | 29.335 | 29.335 | 0.0 | 96.26 Neigh | 0.30197 | 0.30197 | 0.30197 | 0.0 | 0.99 Comm | 0.25293 | 0.25293 | 0.25293 | 0.0 | 0.83 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.00 Modify | 0.001966 | 0.001966 | 0.001966 | 0.0 | 0.01 Other | | 0.5839 | | | 1.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137294 ave 137294 max 137294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137294 Ave neighs/atom = 1183.57 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509265 -13.807908 -13.807908 -6.6344814 1.0587534 -1.5050413 -19.457156 -13.807908 0 509300 -13.808116 -13.808116 2.0917532 0.89579064 3.0829514 2.2965174 -13.808116 0 509400 -13.80814 -13.80814 -0.0049887899 0.13324291 -0.085587015 -0.062622261 -13.80814 0 509500 -13.80814 -13.80814 -0.011899825 -0.0053761309 -0.053912628 0.023589284 -13.80814 0 509600 -13.80814 -13.80814 -0.033618796 -0.053033896 -0.033216292 -0.014606201 -13.80814 0 509700 -13.80814 -13.80814 -0.00021777897 0.0022356847 -0.0025584248 -0.00033059686 -13.80814 0 509744 -13.80814 -13.80814 1.0659311e-05 5.1136012e-05 2.4075567e-05 -4.3233646e-05 -13.80814 0 Loop time of 21.5375 on 1 procs for 479 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8079082866 -13.8081404404 -13.8081404404 Force two-norm initial, final = 0.0645436 3.0803e-07 Force max component initial, final = 0.0629329 1.65341e-07 Final line search alpha, max atom move = 0.5 8.26705e-08 Iterations, force evaluations = 479 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.931 | 20.931 | 20.931 | 0.0 | 97.18 Neigh | 0.10249 | 0.10249 | 0.10249 | 0.0 | 0.48 Comm | 0.12259 | 0.12259 | 0.12259 | 0.0 | 0.57 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.013662 | 0.013662 | 0.013662 | 0.0 | 0.06 Other | | 0.3678 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137342 ave 137342 max 137342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137342 Ave neighs/atom = 1183.98 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 : 509744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509744 -13.809481 -13.809481 -2.0591354 0.038929086 -0.27000017 -5.9463351 -13.809481 0 509800 -13.809502 -13.809502 -0.029678848 -0.047985063 -0.015874136 -0.025177345 -13.809502 0 509900 -13.809502 -13.809502 -0.012366294 -0.017895449 -0.0088271964 -0.010376235 -13.809502 0 510000 -13.809502 -13.809502 -0.014055269 -0.020289156 -0.0065310284 -0.015345622 -13.809502 0 510100 -13.809502 -13.809502 -0.00079537372 -0.018538712 0.012385139 0.0037674517 -13.809502 0 510200 -13.809502 -13.809502 0.004954058 0.0074794419 0.0038373405 0.0035453916 -13.809502 0 510300 -13.809502 -13.809502 -0.0010519587 -0.0013995974 -0.0012867885 -0.00046949035 -13.809502 0 510400 -13.809502 -13.809502 0.00036087852 0.00034124016 0.00068307923 5.8316156e-05 -13.809502 0 510500 -13.809502 -13.809502 -7.9032036e-05 9.6152948e-05 -0.0002189755 -0.00011427356 -13.809502 0 510600 -13.809502 -13.809502 -2.7769441e-05 -7.5904434e-07 -4.9855605e-05 -3.2693674e-05 -13.809502 0 510700 -13.809502 -13.809502 -6.3463932e-06 -8.3750424e-07 -1.5773417e-05 -2.4282586e-06 -13.809502 0 510800 -13.809502 -13.809502 1.7810253e-09 -5.0882319e-07 -5.4526297e-07 1.0594292e-06 -13.809502 0 510801 -13.809502 -13.809502 1.7810253e-09 -5.0882319e-07 -5.4526297e-07 1.0594292e-06 -13.809502 0 Loop time of 46.7601 on 1 procs for 1057 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8094813968 -13.8095023295 -13.8095023295 Force two-norm initial, final = 0.0196622 5.54184e-09 Force max component initial, final = 0.0192286 3.42593e-09 Final line search alpha, max atom move = 0.5 1.71296e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.495 | 45.495 | 45.495 | 0.0 | 97.29 Neigh | 0.029877 | 0.029877 | 0.029877 | 0.0 | 0.06 Comm | 0.46617 | 0.46617 | 0.46617 | 0.0 | 1.00 Output | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.00 Modify | 0.0058951 | 0.0058951 | 0.0058951 | 0.0 | 0.01 Other | | 0.7629 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137350 ave 137350 max 137350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137350 Ave neighs/atom = 1184.05 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510801 -13.807262 -13.807262 3.3695898 -1.0201436 1.2093545 9.9195584 -13.807262 0 510900 -13.807314 -13.807314 0.29103474 0.56032564 0.28478236 0.027996217 -13.807314 0 511000 -13.807317 -13.807317 0.14307478 0.63769505 -0.20030278 -0.0081679325 -13.807317 0 511100 -13.807318 -13.807318 0.051301185 0.037916243 0.21270207 -0.096714761 -13.807318 0 511200 -13.807318 -13.807318 0.026019361 0.014630217 0.017454354 0.045973511 -13.807318 0 511300 -13.807318 -13.807318 -0.0053228853 -0.0085294712 -0.028069906 0.020630721 -13.807318 0 511400 -13.807318 -13.807318 -0.0075555387 -0.0052100575 -0.0087257595 -0.0087307993 -13.807318 0 511500 -13.807318 -13.807318 -0.00031225048 0.0096268302 -0.00035249991 -0.010211082 -13.807318 0 511600 -13.807318 -13.807318 -0.001130188 -0.0026381614 -0.0058506626 0.0050982601 -13.807318 0 511700 -13.807318 -13.807318 -3.7753432e-05 -5.8794093e-05 -7.6903411e-05 2.2437208e-05 -13.807318 0 511800 -13.807318 -13.807318 -5.8859846e-07 -6.8455526e-07 -7.9334513e-07 -2.8789499e-07 -13.807318 0 511900 -13.807318 -13.807318 -1.6486945e-07 -1.6718496e-08 -1.8102066e-07 -2.9686919e-07 -13.807318 0 512000 -13.807318 -13.807318 3.4505005e-09 6.2534367e-09 2.5794506e-09 1.5186141e-09 -13.807318 0 512023 -13.807318 -13.807318 -3.602357e-09 -6.5046843e-09 -6.5687235e-10 -3.6455143e-09 -13.807318 0 Loop time of 44.9225 on 1 procs for 1222 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8072620654 -13.8073179465 -13.8073179465 Force two-norm initial, final = 0.0331669 2.75345e-11 Force max component initial, final = 0.0320746 2.10363e-11 Final line search alpha, max atom move = 1 2.10363e-11 Iterations, force evaluations = 1222 2441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.762 | 43.762 | 43.762 | 0.0 | 97.42 Neigh | 0.032601 | 0.032601 | 0.032601 | 0.0 | 0.07 Comm | 0.35818 | 0.35818 | 0.35818 | 0.0 | 0.80 Output | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.00 Modify | 0.0031981 | 0.0031981 | 0.0031981 | 0.0 | 0.01 Other | | 0.7659 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137318 ave 137318 max 137318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137318 Ave neighs/atom = 1183.78 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 : 512023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512023 -13.801864 -13.801864 8.2700669 -2.0704367 2.5462329 24.334405 -13.801864 0 512100 -13.802177 -13.802177 0.35100337 0.81578484 -0.069034748 0.30626001 -13.802177 0 512200 -13.80218 -13.80218 0.019449094 -0.31191809 -0.086365247 0.45663062 -13.80218 0 512300 -13.802181 -13.802181 -0.089017378 0.052817595 -0.094635766 -0.22523396 -13.802181 0 512400 -13.802181 -13.802181 0.044579772 0.066895637 -0.039788342 0.10663202 -13.802181 0 512500 -13.802181 -13.802181 -0.0013270484 -0.0010960372 0.0055497223 -0.0084348304 -13.802181 0 512598 -13.802181 -13.802181 0.0001222024 -0.00078330946 0.001100005 4.9911615e-05 -13.802181 0 Loop time of 18.3979 on 1 procs for 575 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8018641788 -13.8021813648 -13.8021813648 Force two-norm initial, final = 0.081078 4.38264e-06 Force max component initial, final = 0.078693 3.55792e-06 Final line search alpha, max atom move = 1 3.55792e-06 Iterations, force evaluations = 575 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.882 | 17.882 | 17.882 | 0.0 | 97.19 Neigh | 0.058472 | 0.058472 | 0.058472 | 0.0 | 0.32 Comm | 0.15576 | 0.15576 | 0.15576 | 0.0 | 0.85 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.0015571 | 0.0015571 | 0.0015571 | 0.0 | 0.01 Other | | 0.3001 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137262 ave 137262 max 137262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137262 Ave neighs/atom = 1183.29 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 : 512598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512598 -13.79464 -13.79464 11.497432 -2.8703748 3.3540359 34.008635 -13.79464 0 512600 -13.794673 -13.794673 -0.33062326 1.6683376 1.5344951 -4.1947025 -13.794673 0 512700 -13.795226 -13.795226 -0.36504024 -0.91193743 0.60054729 -0.78373057 -13.795226 0 512800 -13.79523 -13.79523 -0.088422486 -0.31468758 0.18814255 -0.13872242 -13.79523 0 512900 -13.795232 -13.795232 -0.18462171 -0.063369142 -0.048570606 -0.44192537 -13.795232 0 513000 -13.795234 -13.795234 -0.14763445 0.063136215 -0.29998811 -0.20605146 -13.795234 0 513100 -13.795234 -13.795234 0.0052800677 -0.011101324 0.021999815 0.0049417121 -13.795234 0 513200 -13.795234 -13.795234 0.0011875537 -0.0056481167 -0.0068113392 0.016022117 -13.795234 0 513300 -13.795234 -13.795234 -0.0014067421 -0.001322523 -0.0013274826 -0.0015702208 -13.795234 0 513400 -13.795234 -13.795234 -0.00060883497 -0.0018637098 0.00014036295 -0.00010315803 -13.795234 0 513500 -13.795234 -13.795234 -0.00014879354 -0.00018869369 -9.723609e-05 -0.00016045085 -13.795234 0 513600 -13.795234 -13.795234 -1.8172417e-07 -4.1885657e-07 4.4643709e-07 -5.7275304e-07 -13.795234 0 513655 -13.795234 -13.795234 -1.1378952e-09 -1.6322771e-09 -1.9973199e-10 -1.5816767e-09 -13.795234 0 Loop time of 35.2937 on 1 procs for 1057 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7946398514 -13.7952341968 -13.7952341968 Force two-norm initial, final = 0.113244 5.97566e-10 Force max component initial, final = 0.110006 1.19586e-10 Final line search alpha, max atom move = 0.5 5.97929e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.292 | 34.292 | 34.292 | 0.0 | 97.16 Neigh | 0.085123 | 0.085123 | 0.085123 | 0.0 | 0.24 Comm | 0.27011 | 0.27011 | 0.27011 | 0.0 | 0.77 Output | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.00 Modify | 0.0028627 | 0.0028627 | 0.0028627 | 0.0 | 0.01 Other | | 0.6428 | | | 1.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137302 ave 137302 max 137302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137302 Ave neighs/atom = 1183.64 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 : 513655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513655 -13.786875 -13.786875 12.893808 -3.4239625 3.6748579 38.430528 -13.786875 0 513700 -13.787574 -13.787574 -0.1001422 -1.2001418 -1.3695325 2.2692477 -13.787574 0 513800 -13.787608 -13.787608 -0.037787471 -0.091966554 -0.020108426 -0.0012874329 -13.787608 0 513900 -13.787608 -13.787608 0.030879264 -0.027495691 0.035407881 0.084725603 -13.787608 0 514000 -13.787608 -13.787608 -0.032239098 -0.010087325 -0.032667081 -0.053962889 -13.787608 0 514100 -13.787608 -13.787608 -0.0012916847 -0.0017851811 -0.0020063485 -8.3524534e-05 -13.787608 0 514200 -13.787608 -13.787608 -0.0051247338 -0.0099220776 -0.0085167896 0.0030646659 -13.787608 0 514300 -13.787608 -13.787608 -0.00034707358 -0.00058039322 -0.00076881456 0.00030798704 -13.787608 0 514359 -13.787608 -13.787608 2.4342366e-06 -2.1427238e-07 -1.4952624e-08 7.5319349e-06 -13.787608 0 Loop time of 22.5989 on 1 procs for 704 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7868747301 -13.7876081931 -13.7876081931 Force two-norm initial, final = 0.127966 9.32286e-08 Force max component initial, final = 0.124355 2.43705e-08 Final line search alpha, max atom move = 0.5 1.21853e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.007 | 22.007 | 22.007 | 0.0 | 97.38 Neigh | 0.10774 | 0.10774 | 0.10774 | 0.0 | 0.48 Comm | 0.16305 | 0.16305 | 0.16305 | 0.0 | 0.72 Output | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.00 Modify | 0.0018821 | 0.0018821 | 0.0018821 | 0.0 | 0.01 Other | | 0.3192 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137124 ave 137124 max 137124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137124 Ave neighs/atom = 1182.1 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 : 514359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514359 -13.783255 -13.783255 6.8250481 1.5310482 -1.3083157 20.252412 -13.783255 0 514400 -13.783456 -13.783456 0.025389648 0.12338251 -0.050515054 0.0033014901 -13.783456 0 514500 -13.783467 -13.783467 0.018484352 -0.0093143999 0.022202099 0.042565358 -13.783467 0 514600 -13.783467 -13.783467 -0.0022955104 0.0090843558 0.027358922 -0.043329809 -13.783467 0 514700 -13.783467 -13.783467 0.00050682065 -0.0070944701 -0.0046458817 0.013260814 -13.783467 0 514800 -13.783467 -13.783467 -0.003525853 -0.0043288696 0.00086388073 -0.0071125702 -13.783467 0 514900 -13.783467 -13.783467 5.3277794e-05 0.001629031 0.00030048654 -0.0017696841 -13.783467 0 515000 -13.783467 -13.783467 5.1450999e-05 6.9449265e-05 5.7917776e-05 2.6985957e-05 -13.783467 0 515075 -13.783467 -13.783467 5.9340963e-06 3.6646486e-06 6.9923175e-06 7.1453226e-06 -13.783467 0 Loop time of 26.608 on 1 procs for 716 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7832551389 -13.7834668348 -13.7834668348 Force two-norm initial, final = 0.0672103 1.51805e-07 Force max component initial, final = 0.0655607 3.32643e-08 Final line search alpha, max atom move = 0.5 1.66321e-08 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.832 | 25.832 | 25.832 | 0.0 | 97.08 Neigh | 0.080917 | 0.080917 | 0.080917 | 0.0 | 0.30 Comm | 0.20786 | 0.20786 | 0.20786 | 0.0 | 0.78 Output | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.00 Modify | 0.01052 | 0.01052 | 0.01052 | 0.0 | 0.04 Other | | 0.476 | | | 1.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137124 ave 137124 max 137124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137124 Ave neighs/atom = 1182.1 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 : 515075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515075 -13.775058 -13.775058 13.167515 -3.280383 2.8992194 39.88371 -13.775058 0 515100 -13.775748 -13.775748 1.4631476 -0.043545166 3.0259557 1.4070323 -13.775748 0 515200 -13.775817 -13.775817 -0.36607386 -0.34752242 -0.42958466 -0.3211145 -13.775817 0 515300 -13.775824 -13.775824 0.03579712 0.067846159 0.017269492 0.02227571 -13.775824 0 515400 -13.775824 -13.775824 0.0020902887 0.0093212692 0.00038968923 -0.0034400924 -13.775824 0 515500 -13.775824 -13.775824 -0.00024806526 -0.00041893899 -0.00056194706 0.00023669027 -13.775824 0 515600 -13.775824 -13.775824 1.882259e-05 -4.2166973e-05 -5.739613e-05 0.00015603087 -13.775824 0 515700 -13.775824 -13.775824 2.1886743e-08 2.1691139e-08 2.0976498e-08 2.2992592e-08 -13.775824 0 515782 -13.775824 -13.775824 -4.1694602e-10 -4.7399899e-10 -3.599433e-10 -4.1689578e-10 -13.775824 0 Loop time of 22.5566 on 1 procs for 707 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7750576011 -13.7758240569 -13.7758240569 Force two-norm initial, final = 0.132481 9.78344e-12 Force max component initial, final = 0.129141 1.70524e-12 Final line search alpha, max atom move = 0.5 8.52618e-13 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.966 | 21.966 | 21.966 | 0.0 | 97.38 Neigh | 0.096357 | 0.096357 | 0.096357 | 0.0 | 0.43 Comm | 0.15637 | 0.15637 | 0.15637 | 0.0 | 0.69 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 0.0015612 | 0.0015612 | 0.0015612 | 0.0 | 0.01 Other | | 0.3362 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137108 ave 137108 max 137108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137108 Ave neighs/atom = 1181.97 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 : 515782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515782 -13.76833 -13.76833 11.854884 -3.2790181 2.5833921 36.260278 -13.76833 0 515800 -13.768884 -13.768884 0.097771606 0.42825478 0.85598221 -0.99092217 -13.768884 0 515900 -13.768961 -13.768961 -0.082053549 -0.049340479 -0.20272681 0.0059066451 -13.768961 0 516000 -13.768962 -13.768962 0.045078703 0.028823747 0.089774142 0.01663822 -13.768962 0 516100 -13.768962 -13.768962 0.063667603 0.16063236 -0.017645859 0.048016305 -13.768962 0 516200 -13.768962 -13.768962 0.014749886 0.039028419 -0.010765093 0.015986332 -13.768962 0 516300 -13.768962 -13.768962 -0.0049411438 -0.005763854 -0.0055494412 -0.0035101362 -13.768962 0 516400 -13.768962 -13.768962 0.00028920105 -0.00035403062 0.00081005489 0.00041157889 -13.768962 0 516500 -13.768962 -13.768962 0.00050324959 -0.00076382653 0.00047531281 0.0017982625 -13.768962 0 516600 -13.768962 -13.768962 1.7490601e-05 1.390634e-05 1.4591559e-05 2.3973904e-05 -13.768962 0 516700 -13.768962 -13.768962 6.3874923e-09 6.8156167e-09 6.6351735e-09 5.7116868e-09 -13.768962 0 516800 -13.768962 -13.768962 -4.4780584e-10 -1.3898718e-11 1.6386952e-11 -1.3459058e-09 -13.768962 0 516820 -13.768962 -13.768962 -1.1011335e-11 -1.1070646e-10 -1.0876486e-10 1.8643732e-10 -13.768962 0 Loop time of 31.9449 on 1 procs for 1038 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7683302764 -13.7689622152 -13.7689622152 Force two-norm initial, final = 0.120518 9.74753e-13 Force max component initial, final = 0.117461 6.03923e-13 Final line search alpha, max atom move = 1 6.03923e-13 Iterations, force evaluations = 1038 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.003 | 31.003 | 31.003 | 0.0 | 97.05 Neigh | 0.091119 | 0.091119 | 0.091119 | 0.0 | 0.29 Comm | 0.29745 | 0.29745 | 0.29745 | 0.0 | 0.93 Output | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.00 Modify | 0.0031071 | 0.0031071 | 0.0031071 | 0.0 | 0.01 Other | | 0.5493 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137036 ave 137036 max 137036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137036 Ave neighs/atom = 1181.34 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 : 516820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516820 -13.762612 -13.762612 10.144448 -3.0738124 2.2086652 31.29849 -13.762612 0 516900 -13.763073 -13.763073 0.074180718 -0.051443338 -0.13651992 0.41050541 -13.763073 0 517000 -13.763085 -13.763085 0.15124022 0.29483698 0.15376037 0.0051233198 -13.763085 0 517100 -13.763085 -13.763085 0.014860724 0.022617155 0.022950093 -0.00098507641 -13.763085 0 517200 -13.763085 -13.763085 -0.001488657 -0.007844533 0.012191127 -0.0088125646 -13.763085 0 517300 -13.763085 -13.763085 -0.00077760098 -0.016141795 0.010253804 0.0035551882 -13.763085 0 517400 -13.763085 -13.763085 -0.0066651005 -0.0036150107 -0.016372371 -7.9195809e-06 -13.763085 0 517500 -13.763085 -13.763085 -0.00068772949 0.00043834313 -0.0016002546 -0.00090127698 -13.763085 0 517532 -13.763085 -13.763085 2.2181475e-05 1.3080305e-05 2.6656536e-05 2.6807584e-05 -13.763085 0 Loop time of 28.0092 on 1 procs for 712 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7626121762 -13.7630850358 -13.7630850358 Force two-norm initial, final = 0.1041 1.18568e-06 Force max component initial, final = 0.10143 2.9227e-07 Final line search alpha, max atom move = 0.5 1.46135e-07 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.828 | 26.828 | 26.828 | 0.0 | 95.78 Neigh | 0.11763 | 0.11763 | 0.11763 | 0.0 | 0.42 Comm | 0.4188 | 0.4188 | 0.4188 | 0.0 | 1.50 Output | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.00 Modify | 0.015601 | 0.015601 | 0.015601 | 0.0 | 0.06 Other | | 0.6289 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136957 ave 136957 max 136957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136957 Ave neighs/atom = 1180.66 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 : 517532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517532 -13.757952 -13.757952 8.3190394 -2.6304761 1.8035383 25.784056 -13.757952 0 517600 -13.758265 -13.758265 -0.91667784 -1.021135 -1.2058876 -0.52301084 -13.758265 0 517700 -13.758274 -13.758274 -0.0064371847 -0.0178764 -0.021684297 0.020249142 -13.758274 0 517800 -13.758274 -13.758274 -0.096298393 -0.094576183 -0.089080487 -0.10523851 -13.758274 0 517900 -13.758275 -13.758275 0.0040028928 0.0046543562 0.0091309684 -0.0017766461 -13.758275 0 518000 -13.758275 -13.758275 0.0058459538 0.0017976863 0.0061307296 0.0096094455 -13.758275 0 518100 -13.758275 -13.758275 0.0067869477 0.0065497683 0.01180742 0.0020036549 -13.758275 0 518200 -13.758275 -13.758275 0.00069293448 -0.00038485982 0.00075760401 0.0017060592 -13.758275 0 518263 -13.758275 -13.758275 -1.8972405e-06 -4.976438e-06 -7.0593262e-06 6.3440426e-06 -13.758275 0 Loop time of 23.8691 on 1 procs for 731 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7579519932 -13.7582745171 -13.7582745171 Force two-norm initial, final = 0.0857837 2.19945e-07 Force max component initial, final = 0.0835894 4.90278e-08 Final line search alpha, max atom move = 0.5 2.45139e-08 Iterations, force evaluations = 731 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.815 | 22.815 | 22.815 | 0.0 | 95.58 Neigh | 0.1361 | 0.1361 | 0.1361 | 0.0 | 0.57 Comm | 0.28722 | 0.28722 | 0.28722 | 0.0 | 1.20 Output | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.00 Modify | 0.003505 | 0.003505 | 0.003505 | 0.0 | 0.01 Other | | 0.6264 | | | 2.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136925 ave 136925 max 136925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136925 Ave neighs/atom = 1180.39 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 : 518263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518263 -13.754354 -13.754354 6.3886083 -2.1812515 1.3638918 19.983185 -13.754354 0 518300 -13.75454 -13.75454 -0.12080601 0.53813032 -0.1450073 -0.75554104 -13.75454 0 518400 -13.75455 -13.75455 -0.0003256685 0.0019898178 0.000834239 -0.0038010623 -13.75455 0 518500 -13.75455 -13.75455 -0.0080412723 -0.010398956 0.0014959142 -0.015220775 -13.75455 0 518600 -13.75455 -13.75455 0.0001236808 0.00060396343 -0.001378701 0.00114578 -13.75455 0 518618 -13.75455 -13.75455 3.8400493e-07 -4.64082e-07 3.6162428e-06 -2.000146e-06 -13.75455 0 Loop time of 10.2673 on 1 procs for 355 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.754354251 -13.7545499265 -13.7545499265 Force two-norm initial, final = 0.0665263 4.363e-07 Force max component initial, final = 0.0648036 8.9075e-08 Final line search alpha, max atom move = 0.5 4.45375e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8371 | 9.8371 | 9.8371 | 0.0 | 95.81 Neigh | 0.01638 | 0.01638 | 0.01638 | 0.0 | 0.16 Comm | 0.15034 | 0.15034 | 0.15034 | 0.0 | 1.46 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.0016093 | 0.0016093 | 0.0016093 | 0.0 | 0.02 Other | | 0.2616 | | | 2.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136877 ave 136877 max 136877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136877 Ave neighs/atom = 1179.97 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 : 518618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518618 -13.751803 -13.751803 4.5494167 -1.5382582 0.97830807 14.2082 -13.751803 0 518700 -13.751902 -13.751902 0.088451518 -0.44438496 1.1512324 -0.44149293 -13.751902 0 518800 -13.751903 -13.751903 -0.0031808703 -0.0087550663 -0.0033483288 0.002560784 -13.751903 0 518900 -13.751903 -13.751903 -0.011100122 -0.0019531532 -0.029580327 -0.0017668852 -13.751903 0 518979 -13.751903 -13.751903 3.3916491e-06 5.4076699e-06 4.2079494e-06 5.5932801e-07 -13.751903 0 Loop time of 14.3302 on 1 procs for 361 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7518031078 -13.7519029244 -13.7519029244 Force two-norm initial, final = 0.0472952 2.95814e-07 Force max component initial, final = 0.0460871 6.05645e-08 Final line search alpha, max atom move = 0.5 3.02823e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.643 | 13.643 | 13.643 | 0.0 | 95.21 Neigh | 0.041403 | 0.041403 | 0.041403 | 0.0 | 0.29 Comm | 0.21859 | 0.21859 | 0.21859 | 0.0 | 1.53 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0017707 | 0.0017707 | 0.0017707 | 0.0 | 0.01 Other | | 0.4247 | | | 2.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136901 ave 136901 max 136901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136901 Ave neighs/atom = 1180.18 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 : 518979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518979 -13.750281 -13.750281 2.7108326 -0.93397991 0.60514039 8.4613372 -13.750281 0 519000 -13.750313 -13.750313 0.049566886 -0.26921605 0.25555494 0.16236177 -13.750313 0 519100 -13.750316 -13.750316 -0.12417522 -0.40662126 -0.061134313 0.09522991 -13.750316 0 519200 -13.750317 -13.750317 0.043117239 -0.024663409 0.057712381 0.096302746 -13.750317 0 519300 -13.750317 -13.750317 0.016326335 0.0014921166 0.11103246 -0.063545572 -13.750317 0 519400 -13.750317 -13.750317 0.0058501853 0.0026502094 0.0018566297 0.013043717 -13.750317 0 519500 -13.750317 -13.750317 -0.017041219 -0.016075772 -0.028801335 -0.0062465497 -13.750317 0 519600 -13.750317 -13.750317 7.471521e-05 9.4824057e-05 1.277822e-06 0.00012804375 -13.750317 0 519700 -13.750317 -13.750317 -2.0951127e-06 9.1847035e-06 -1.0461971e-06 -1.4423844e-05 -13.750317 0 519722 -13.750317 -13.750317 -4.4655683e-07 -1.5083501e-06 5.1378352e-07 -3.4510393e-07 -13.750317 0 Loop time of 21.311 on 1 procs for 743 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7502809246 -13.7503168756 -13.7503168756 Force two-norm initial, final = 0.0281776 8.79395e-09 Force max component initial, final = 0.0274509 4.89407e-09 Final line search alpha, max atom move = 0.5 2.44704e-09 Iterations, force evaluations = 743 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.473 | 20.473 | 20.473 | 0.0 | 96.07 Neigh | 0.049389 | 0.049389 | 0.049389 | 0.0 | 0.23 Comm | 0.23511 | 0.23511 | 0.23511 | 0.0 | 1.10 Output | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.00 Modify | 0.016874 | 0.016874 | 0.016874 | 0.0 | 0.08 Other | | 0.5356 | | | 2.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136925 ave 136925 max 136925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136925 Ave neighs/atom = 1180.39 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 : 519722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519722 -13.749774 -13.749774 0.88635664 -0.32730224 0.18156442 2.8048077 -13.749774 0 519800 -13.749778 -13.749778 0.0086465179 0.018534036 0.020812129 -0.013406611 -13.749778 0 519900 -13.749778 -13.749778 0.00037188939 -0.00045817213 0.0006192098 0.00095463051 -13.749778 0 520000 -13.749778 -13.749778 -4.5058273e-06 -2.9990207e-05 -9.2517401e-06 2.5724465e-05 -13.749778 0 520085 -13.749778 -13.749778 -1.2621912e-07 1.7485519e-07 -2.8044849e-07 -2.7306405e-07 -13.749778 0 Loop time of 10.4306 on 1 procs for 363 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7497736713 -13.7497778015 -13.7497778015 Force two-norm initial, final = 0.00934748 1.34278e-08 Force max component initial, final = 0.00910054 3.10672e-09 Final line search alpha, max atom move = 0.5 1.55336e-09 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.009 | 10.009 | 10.009 | 0.0 | 95.96 Neigh | 0.011674 | 0.011674 | 0.011674 | 0.0 | 0.11 Comm | 0.10889 | 0.10889 | 0.10889 | 0.0 | 1.04 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.0017602 | 0.0017602 | 0.0017602 | 0.0 | 0.02 Other | | 0.2993 | | | 2.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136851 ave 136851 max 136851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136851 Ave neighs/atom = 1179.75 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520085 -13.750278 -13.750278 -0.83731029 0.34753091 -0.19528384 -2.6641779 -13.750278 0 520100 -13.750281 -13.750281 0.0023225971 0.15677535 -0.22344196 0.073634405 -13.750281 0 520200 -13.750281 -13.750281 -0.01603605 -0.030436135 0.0030212198 -0.020693233 -13.750281 0 520300 -13.750281 -13.750281 -0.0070504156 -0.0014683523 -0.016355378 -0.0033275164 -13.750281 0 520400 -13.750281 -13.750281 -0.00043330692 -0.0012148843 1.1472081e-05 -9.6508508e-05 -13.750281 0 520500 -13.750281 -13.750281 6.5537096e-06 0.00019219486 9.313899e-05 -0.00026567272 -13.750281 0 520589 -13.750281 -13.750281 -5.4848479e-05 -4.4859522e-05 -5.5522177e-05 -6.4163739e-05 -13.750281 0 Loop time of 18.3213 on 1 procs for 504 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 = -13.7502776026 -13.7502811851 -13.7502811851 Force two-norm initial, final = 0.0088885 3.21993e-07 Force max component initial, final = 0.00864456 2.08195e-07 Final line search alpha, max atom move = 1 2.08195e-07 Iterations, force evaluations = 504 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.672 | 17.672 | 17.672 | 0.0 | 96.46 Neigh | 0.0057991 | 0.0057991 | 0.0057991 | 0.0 | 0.03 Comm | 0.23226 | 0.23226 | 0.23226 | 0.0 | 1.27 Output | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.00 Modify | 0.0027261 | 0.0027261 | 0.0027261 | 0.0 | 0.01 Other | | 0.4081 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136731 ave 136731 max 136731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136731 Ave neighs/atom = 1178.72 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520589 -13.751798 -13.751798 -2.5046308 0.92594827 -0.53860822 -7.9012326 -13.751798 0 520600 -13.751825 -13.751825 1.2072113 0.47900695 1.0180807 2.1245462 -13.751825 0 520700 -13.751831 -13.751831 -0.025096893 0.028490151 -0.011736336 -0.092044492 -13.751831 0 520800 -13.751831 -13.751831 -0.0011682283 -0.0018133681 -0.019571784 0.017880467 -13.751831 0 520900 -13.751831 -13.751831 0.0036541835 0.016358986 0.0091605657 -0.014557001 -13.751831 0 521000 -13.751832 -13.751832 0.0061999424 0.0079311944 0.0085798332 0.0020887996 -13.751832 0 521100 -13.751832 -13.751832 -0.0018174572 -0.0017237338 -0.00030163448 -0.0034270033 -13.751832 0 521200 -13.751832 -13.751832 -1.9310845e-05 -2.436124e-05 -7.8178807e-05 4.4607511e-05 -13.751832 0 521295 -13.751832 -13.751832 -5.7379765e-09 -4.369498e-09 -6.3206919e-09 -6.5237395e-09 -13.751832 0 Loop time of 22.0625 on 1 procs for 706 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7517982279 -13.7518315115 -13.7518315115 Force two-norm initial, final = 0.0263301 9.53811e-10 Force max component initial, final = 0.0256366 1.95775e-10 Final line search alpha, max atom move = 0.5 9.78874e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.109 | 21.109 | 21.109 | 0.0 | 95.68 Neigh | 0.033576 | 0.033576 | 0.033576 | 0.0 | 0.15 Comm | 0.31202 | 0.31202 | 0.31202 | 0.0 | 1.41 Output | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.00 Modify | 0.0035224 | 0.0035224 | 0.0035224 | 0.0 | 0.02 Other | | 0.6033 | | | 2.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136779 ave 136779 max 136779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136779 Ave neighs/atom = 1179.13 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 : 521295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521295 -13.754351 -13.754351 -4.2042484 1.4411433 -0.8948501 -13.159038 -13.754351 0 521300 -13.754412 -13.754412 -1.7682656 -0.088827218 0.56239388 -5.7783635 -13.754412 0 521400 -13.754441 -13.754441 0.34867418 0.4748225 -0.10484972 0.67604976 -13.754441 0 521500 -13.754443 -13.754443 -0.21913877 -0.31535669 -0.015347056 -0.32671258 -13.754443 0 521600 -13.754443 -13.754443 -0.008325153 -0.050148184 -0.048083672 0.073256397 -13.754443 0 521700 -13.754443 -13.754443 -0.0030398977 -0.0043212433 -0.0016389025 -0.0031595471 -13.754443 0 521800 -13.754443 -13.754443 0.00074198948 0.0011812924 0.00031467204 0.00073000396 -13.754443 0 521900 -13.754443 -13.754443 -0.00058713719 -0.0013865371 7.7062532e-05 -0.00045193699 -13.754443 0 522000 -13.754443 -13.754443 -3.1311358e-09 -5.8790529e-08 -2.5556842e-08 7.4953964e-08 -13.754443 0 522006 -13.754443 -13.754443 1.5724404e-10 -1.7895677e-07 2.5044528e-06 -2.3250243e-06 -13.754443 0 Loop time of 24.6496 on 1 procs for 711 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.754350625 -13.7544434528 -13.7544434528 Force two-norm initial, final = 0.0438012 1.60468e-08 Force max component initial, final = 0.0426917 8.12388e-09 Final line search alpha, max atom move = 0.5 4.06194e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.666 | 23.666 | 23.666 | 0.0 | 96.01 Neigh | 0.10139 | 0.10139 | 0.10139 | 0.0 | 0.41 Comm | 0.30192 | 0.30192 | 0.30192 | 0.0 | 1.22 Output | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.00 Modify | 0.0037463 | 0.0037463 | 0.0037463 | 0.0 | 0.02 Other | | 0.5756 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136803 ave 136803 max 136803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136803 Ave neighs/atom = 1179.34 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 : 522006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522006 -13.757951 -13.757951 -5.7958365 1.9187525 -1.2524253 -18.053837 -13.757951 0 522100 -13.758131 -13.758131 -0.052960965 -0.074484579 -0.047989248 -0.036409068 -13.758131 0 522200 -13.758131 -13.758131 -0.003075107 0.0048923544 -0.019575713 0.0054580371 -13.758131 0 522300 -13.758131 -13.758131 0.0095598297 0.014989056 0.018763972 -0.005073539 -13.758131 0 522361 -13.758131 -13.758131 -1.4258732e-06 1.5906452e-05 -2.0069425e-05 -1.1464724e-07 -13.758131 0 Loop time of 9.43773 on 1 procs for 355 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7579512503 -13.7581314482 -13.7581314482 Force two-norm initial, final = 0.0600905 3.8715e-07 Force max component initial, final = 0.0585617 8.96508e-08 Final line search alpha, max atom move = 0.5 4.48254e-08 Iterations, force evaluations = 355 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9988 | 8.9988 | 8.9988 | 0.0 | 95.35 Neigh | 0.035517 | 0.035517 | 0.035517 | 0.0 | 0.38 Comm | 0.13309 | 0.13309 | 0.13309 | 0.0 | 1.41 Output | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.01 Modify | 0.0019109 | 0.0019109 | 0.0019109 | 0.0 | 0.02 Other | | 0.2679 | | | 2.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136795 ave 136795 max 136795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136795 Ave neighs/atom = 1179.27 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 : 522361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522361 -13.762612 -13.762612 -7.3023789 2.3555053 -1.5520066 -22.710635 -13.762612 0 522400 -13.762883 -13.762883 -1.349976 0.48253609 -4.9520875 0.41962323 -13.762883 0 522500 -13.762904 -13.762904 0.023054674 0.013831549 0.020801436 0.034531037 -13.762904 0 522600 -13.762905 -13.762905 0.064610296 0.022306075 -0.032682102 0.20420691 -13.762905 0 522700 -13.762905 -13.762905 0.00025728311 0.00035765241 0.00031709851 9.7098419e-05 -13.762905 0 522800 -13.762905 -13.762905 1.2042592e-05 5.6621646e-06 -2.7910895e-05 5.8376507e-05 -13.762905 0 522900 -13.762905 -13.762905 -4.3246902e-06 3.2787058e-08 7.9053746e-06 -2.0912232e-05 -13.762905 0 523000 -13.762905 -13.762905 1.4032801e-05 -5.7977116e-06 8.692759e-06 3.9203356e-05 -13.762905 0 523072 -13.762905 -13.762905 9.8843785e-07 9.9676478e-07 9.9043622e-07 9.7811255e-07 -13.762905 0 Loop time of 27.0825 on 1 procs for 711 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7626121796 -13.7629048412 -13.7629048412 Force two-norm initial, final = 0.0755714 9.14763e-09 Force max component initial, final = 0.0736492 3.23133e-09 Final line search alpha, max atom move = 1 3.23133e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.898 | 25.898 | 25.898 | 0.0 | 95.63 Neigh | 0.15313 | 0.15313 | 0.15313 | 0.0 | 0.57 Comm | 0.38437 | 0.38437 | 0.38437 | 0.0 | 1.42 Output | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.00 Modify | 0.0036244 | 0.0036244 | 0.0036244 | 0.0 | 0.01 Other | | 0.6428 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136939 ave 136939 max 136939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136939 Ave neighs/atom = 1180.51 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 : 523072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523072 -13.768321 -13.768321 -8.818927 2.5542832 -1.8749256 -27.136138 -13.768321 0 523100 -13.768705 -13.768705 4.7718685 5.8629556 8.0948512 0.35779862 -13.768705 0 523200 -13.76874 -13.76874 -0.43298137 -0.80476481 -0.16729289 -0.32688641 -13.76874 0 523300 -13.768742 -13.768742 0.029728246 -0.20006487 0.18887315 0.10037646 -13.768742 0 523400 -13.768744 -13.768744 -0.19597535 -0.38743049 -0.0038714617 -0.1966241 -13.768744 0 523500 -13.768746 -13.768746 0.0046834472 0.0033709502 0.0056447767 0.0050346146 -13.768746 0 523600 -13.768746 -13.768746 0.0096924549 0.0065650871 0.016471375 0.0060409025 -13.768746 0 523700 -13.768746 -13.768746 8.1593893e-05 0.00020509747 -0.00012426192 0.00016394613 -13.768746 0 523800 -13.768746 -13.768746 6.2616048e-05 0.00017288777 -7.389363e-05 8.8854005e-05 -13.768746 0 523900 -13.768746 -13.768746 1.9826909e-06 9.7708801e-07 4.7247095e-06 2.4627528e-07 -13.768746 0 524000 -13.768746 -13.768746 2.9918662e-06 1.0652607e-06 4.6431126e-06 3.2672255e-06 -13.768746 0 524100 -13.768746 -13.768746 2.283048e-07 3.8056075e-07 1.1500787e-07 1.8934579e-07 -13.768746 0 524135 -13.768746 -13.768746 -1.8029813e-09 -1.6934943e-09 1.1642319e-09 -4.8796816e-09 -13.768746 0 Loop time of 38.5671 on 1 procs for 1063 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7683210734 -13.7687459249 -13.7687459249 Force two-norm initial, final = 0.0902073 2.20873e-10 Force max component initial, final = 0.087974 4.84271e-11 Final line search alpha, max atom move = 0.5 2.42135e-11 Iterations, force evaluations = 1063 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.176 | 37.176 | 37.176 | 0.0 | 96.39 Neigh | 0.12608 | 0.12608 | 0.12608 | 0.0 | 0.33 Comm | 0.441 | 0.441 | 0.441 | 0.0 | 1.14 Output | 0.0012238 | 0.0012238 | 0.0012238 | 0.0 | 0.00 Modify | 0.0044491 | 0.0044491 | 0.0044491 | 0.0 | 0.01 Other | | 0.8182 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137034 ave 137034 max 137034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137034 Ave neighs/atom = 1181.33 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 : 524135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524135 -13.775014 -13.775014 -10.120872 2.6817829 -2.194891 -30.849508 -13.775014 0 524200 -13.775554 -13.775554 -1.2783497 -1.3800246 -0.72825932 -1.7267651 -13.775554 0 524300 -13.775572 -13.775572 0.40144861 0.42687195 0.51838675 0.25908714 -13.775572 0 524400 -13.775573 -13.775573 -0.21479723 -0.24444606 -0.10426303 -0.29568259 -13.775573 0 524500 -13.775575 -13.775575 0.082091419 -0.1197213 0.38002745 -0.014031891 -13.775575 0 524600 -13.775576 -13.775576 0.0072185318 -0.00048007312 0.0084648522 0.013670816 -13.775576 0 524700 -13.775576 -13.775576 0.00013828779 5.8133176e-05 7.3507869e-05 0.00028322234 -13.775576 0 524800 -13.775576 -13.775576 2.7323368e-05 3.0969574e-05 -7.8431166e-06 5.8843645e-05 -13.775576 0 524841 -13.775576 -13.775576 -2.1989737e-09 1.8332096e-10 -2.153371e-08 1.4753468e-08 -13.775576 0 Loop time of 20.791 on 1 procs for 706 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7750143465 -13.7755758835 -13.7755758835 Force two-norm initial, final = 0.1025 8.60331e-09 Force max component initial, final = 0.0999761 2.00665e-09 Final line search alpha, max atom move = 0.5 1.00333e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.852 | 19.852 | 19.852 | 0.0 | 95.48 Neigh | 0.16061 | 0.16061 | 0.16061 | 0.0 | 0.77 Comm | 0.26207 | 0.26207 | 0.26207 | 0.0 | 1.26 Output | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.00 Modify | 0.0031028 | 0.0031028 | 0.0031028 | 0.0 | 0.01 Other | | 0.5128 | | | 2.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137098 ave 137098 max 137098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137098 Ave neighs/atom = 1181.88 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 : 524841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524841 -13.78252 -13.78252 -11.050156 2.6792285 -2.3645248 -33.46517 -13.78252 0 524900 -13.783176 -13.783176 0.035553751 -0.55096234 1.1197261 -0.46210252 -13.783176 0 525000 -13.783196 -13.783196 -0.087365536 -0.04942893 -0.1379793 -0.074688379 -13.783196 0 525100 -13.783196 -13.783196 0.0014908442 -0.0022230006 -0.011308904 0.018004437 -13.783196 0 525200 -13.783196 -13.783196 -0.0022299128 -0.0057128993 -0.0016806563 0.00070381712 -13.783196 0 525300 -13.783196 -13.783196 0.004453799 -0.0016864761 0.0022548526 0.01279302 -13.783196 0 525400 -13.783196 -13.783196 0.0037472048 0.0032944326 0.0072263345 0.00072084711 -13.783196 0 525500 -13.783196 -13.783196 -0.00039207409 5.0729044e-05 -0.00013025322 -0.0010966981 -13.783196 0 525553 -13.783196 -13.783196 -7.8567086e-06 -7.268946e-06 -8.2361629e-06 -8.0650169e-06 -13.783196 0 Loop time of 20.4333 on 1 procs for 712 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7825203421 -13.7831963309 -13.7831963309 Force two-norm initial, final = 0.111129 3.2348e-07 Force max component initial, final = 0.108408 7.31284e-08 Final line search alpha, max atom move = 0.5 3.65642e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.574 | 19.574 | 19.574 | 0.0 | 95.80 Neigh | 0.17987 | 0.17987 | 0.17987 | 0.0 | 0.88 Comm | 0.21589 | 0.21589 | 0.21589 | 0.0 | 1.06 Output | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.00 Modify | 0.0031104 | 0.0031104 | 0.0031104 | 0.0 | 0.02 Other | | 0.4596 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137088 ave 137088 max 137088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137088 Ave neighs/atom = 1181.79 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 : 525553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525553 -13.790478 -13.790478 -11.456828 2.429574 -2.4509658 -34.349093 -13.790478 0 525600 -13.791166 -13.791166 5.7300147 8.3539822 2.0555407 6.7805212 -13.791166 0 525700 -13.791203 -13.791203 0.064919176 0.064531409 0.05152453 0.07870159 -13.791203 0 525800 -13.791204 -13.791204 0.022559881 0.0088365099 0.042307427 0.016535706 -13.791204 0 525900 -13.791204 -13.791204 0.014005323 0.057423152 0.00040296486 -0.015810149 -13.791204 0 526000 -13.791204 -13.791204 -2.400036e-05 -0.0010975139 0.0026522055 -0.0016266927 -13.791204 0 526100 -13.791204 -13.791204 -0.0024849069 -0.0022625702 -0.0051033575 -8.879299e-05 -13.791204 0 526200 -13.791204 -13.791204 -1.5508056e-06 -2.5547989e-06 1.6020132e-06 -3.6996312e-06 -13.791204 0 526300 -13.791204 -13.791204 -5.6676131e-08 9.3197599e-08 1.3063671e-07 -3.9386271e-07 -13.791204 0 526400 -13.791204 -13.791204 2.8277794e-07 2.1754732e-07 1.9443188e-07 4.3635463e-07 -13.791204 0 526500 -13.791204 -13.791204 -3.4558165e-08 -4.8725602e-08 -4.8439092e-08 -6.5098e-09 -13.791204 0 526526 -13.791204 -13.791204 -8.9846933e-09 3.0353313e-08 3.4286648e-08 -9.1594041e-08 -13.791204 0 Loop time of 33.8007 on 1 procs for 973 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7904776553 -13.7912037387 -13.7912037387 Force two-norm initial, final = 0.113995 3.3803e-10 Force max component initial, final = 0.111222 2.96599e-10 Final line search alpha, max atom move = 1 2.96599e-10 Iterations, force evaluations = 973 1941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.343 | 32.343 | 32.343 | 0.0 | 95.69 Neigh | 0.16244 | 0.16244 | 0.16244 | 0.0 | 0.48 Comm | 0.47237 | 0.47237 | 0.47237 | 0.0 | 1.40 Output | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.00 Modify | 0.0053577 | 0.0053577 | 0.0053577 | 0.0 | 0.02 Other | | 0.8168 | | | 2.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137174 ave 137174 max 137174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137174 Ave neighs/atom = 1182.53 Neighbor list builds = 40 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526526 -13.79824 -13.79824 -10.953941 1.9064334 -2.2579144 -32.510341 -13.79824 0 526600 -13.798894 -13.798894 0.0013973527 -0.10378344 0.014578909 0.093396588 -13.798894 0 526700 -13.798897 -13.798897 -0.0058570933 -0.014278343 0.0057250064 -0.0090179432 -13.798897 0 526800 -13.798898 -13.798898 -0.013455127 -0.036366222 0.017952295 -0.021951454 -13.798898 0 526900 -13.798898 -13.798898 -0.00094881047 0.00069218108 0.0044965647 -0.0080351772 -13.798898 0 527000 -13.798898 -13.798898 -9.4858763e-05 -0.00015550528 -0.00026473792 0.00013566692 -13.798898 0 527100 -13.798898 -13.798898 2.1038207e-06 2.7430129e-06 3.6561522e-06 -8.7702989e-08 -13.798898 0 527200 -13.798898 -13.798898 -4.5762716e-07 -4.6627342e-07 -5.6584037e-07 -3.4076767e-07 -13.798898 0 527239 -13.798898 -13.798898 3.585883e-10 4.3144809e-09 -6.5970212e-09 3.3583052e-09 -13.798898 0 Loop time of 22.8716 on 1 procs for 713 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7982402725 -13.7988976606 -13.7988976606 Force two-norm initial, final = 0.107801 3.81099e-10 Force max component initial, final = 0.105221 7.39839e-11 Final line search alpha, max atom move = 0.5 3.6992e-11 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.988 | 21.988 | 21.988 | 0.0 | 96.14 Neigh | 0.14205 | 0.14205 | 0.14205 | 0.0 | 0.62 Comm | 0.29422 | 0.29422 | 0.29422 | 0.0 | 1.29 Output | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.00 Modify | 0.0028501 | 0.0028501 | 0.0028501 | 0.0 | 0.01 Other | | 0.4439 | | | 1.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137262 ave 137262 max 137262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137262 Ave neighs/atom = 1183.29 Neighbor list builds = 30 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 : 527239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527239 -13.804795 -13.804795 -9.1114658 1.1333347 -1.7131181 -26.754614 -13.804795 0 527300 -13.805225 -13.805225 -0.029273841 0.042709931 -0.31527617 0.18474472 -13.805225 0 527400 -13.805238 -13.805238 -0.005552865 -0.0098781147 -0.0028929495 -0.0038875306 -13.805238 0 527500 -13.805238 -13.805238 -0.050131519 -0.042483634 -0.018158376 -0.089752548 -13.805238 0 527600 -13.805238 -13.805238 -0.0011927382 -0.0054630033 -0.00088932041 0.0027741092 -13.805238 0 527700 -13.805238 -13.805238 -0.014153026 -0.0087767849 -0.030884224 -0.0027980691 -13.805238 0 527800 -13.805238 -13.805238 -7.8724341e-05 5.7514044e-05 -0.00030126323 7.5761667e-06 -13.805238 0 527900 -13.805238 -13.805238 -1.1613728e-06 1.7162518e-08 -2.3645075e-06 -1.1367736e-06 -13.805238 0 527941 -13.805238 -13.805238 2.014173e-07 2.3990395e-07 1.5849572e-07 2.0585224e-07 -13.805238 0 Loop time of 20.836 on 1 procs for 702 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 = -13.8047946257 -13.805238268 -13.805238268 Force two-norm initial, final = 0.0886147 1.53953e-09 Force max component initial, final = 0.086557 7.7579e-10 Final line search alpha, max atom move = 1 7.7579e-10 Iterations, force evaluations = 702 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.096 | 20.096 | 20.096 | 0.0 | 96.45 Neigh | 0.098786 | 0.098786 | 0.098786 | 0.0 | 0.47 Comm | 0.19368 | 0.19368 | 0.19368 | 0.0 | 0.93 Output | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.00 Modify | 0.0040164 | 0.0040164 | 0.0040164 | 0.0 | 0.02 Other | | 0.4429 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137302 ave 137302 max 137302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137302 Ave neighs/atom = 1183.64 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 : 527941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527941 -13.808865 -13.808865 -5.5750557 0.15959201 -0.68392798 -16.200831 -13.808865 0 528000 -13.809021 -13.809021 0.85772852 0.37949493 0.93589333 1.2577973 -13.809021 0 528100 -13.809024 -13.809024 0.10954905 0.19354187 0.15525104 -0.020145771 -13.809024 0 528200 -13.809024 -13.809024 -0.0016748469 0.016472441 -0.014631917 -0.0068650644 -13.809024 0 528300 -13.809024 -13.809024 -0.0002236198 0.00055152629 0.00067895727 -0.001901343 -13.809024 0 528400 -13.809024 -13.809024 0.00019491334 0.0007314154 -0.00054274014 0.00039606476 -13.809024 0 528500 -13.809024 -13.809024 -7.9090403e-05 0.00041553766 -0.0005879423 -6.4866569e-05 -13.809024 0 528600 -13.809024 -13.809024 -3.4627182e-06 0.00010003419 -8.7809618e-05 -2.2612725e-05 -13.809024 0 528611 -13.809024 -13.809024 3.7374008e-05 -0.00020922317 0.00032329346 -1.9482628e-06 -13.809024 0 Loop time of 20.4153 on 1 procs for 670 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 = -13.8088649537 -13.8090241395 -13.8090241395 Force two-norm initial, final = 0.0535581 1.25399e-06 Force max component initial, final = 0.0523961 1.04541e-06 Final line search alpha, max atom move = 1 1.04541e-06 Iterations, force evaluations = 670 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.729 | 19.729 | 19.729 | 0.0 | 96.64 Neigh | 0.070126 | 0.070126 | 0.070126 | 0.0 | 0.34 Comm | 0.21291 | 0.21291 | 0.21291 | 0.0 | 1.04 Output | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.00 Modify | 0.0023489 | 0.0023489 | 0.0023489 | 0.0 | 0.01 Other | | 0.4004 | | | 1.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137302 ave 137302 max 137302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137302 Ave neighs/atom = 1183.64 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 : 528611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528611 -13.809384 -13.809384 -0.57608398 -0.9037014 0.70859492 -1.5331455 -13.809384 0 528700 -13.809386 -13.809386 0.0143919 0.018148198 0.019284055 0.0057434479 -13.809386 0 528800 -13.809386 -13.809386 0.00044123823 0.00098014567 0.0015591033 -0.0012155343 -13.809386 0 528900 -13.809386 -13.809386 0.00069482713 0.0033118773 -0.0018771996 0.00064980375 -13.809386 0 529000 -13.809386 -13.809386 -1.8066524e-05 -6.858172e-05 -5.9685108e-05 7.4067256e-05 -13.809386 0 529100 -13.809386 -13.809386 -4.0209775e-06 -5.4881316e-06 -6.50786e-06 -6.694095e-08 -13.809386 0 529200 -13.809386 -13.809386 -3.1978161e-05 -4.070412e-05 -3.706368e-05 -1.8166683e-05 -13.809386 0 529300 -13.809386 -13.809386 -1.6574318e-06 -1.6693265e-06 -1.8513113e-06 -1.4516577e-06 -13.809386 0 529317 -13.809386 -13.809386 1.2705622e-09 -3.2790133e-08 3.1611313e-08 4.9905066e-09 -13.809386 0 Loop time of 19.7536 on 1 procs for 706 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8093841943 -13.8093856129 -13.8093856129 Force two-norm initial, final = 0.00628139 9.37297e-10 Force max component initial, final = 0.0049575 1.73716e-10 Final line search alpha, max atom move = 0.5 8.68579e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.153 | 19.153 | 19.153 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21648 | 0.21648 | 0.21648 | 0.0 | 1.10 Output | 0.016902 | 0.016902 | 0.016902 | 0.0 | 0.09 Modify | 0.0023346 | 0.0023346 | 0.0023346 | 0.0 | 0.01 Other | | 0.3653 | | | 1.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137326 ave 137326 max 137326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137326 Ave neighs/atom = 1183.84 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529317 -13.806189 -13.806189 4.7893792 -1.9793955 2.1760612 14.171472 -13.806189 0 529400 -13.806302 -13.806302 0.010128495 0.034198405 -0.018831155 0.015018236 -13.806302 0 529500 -13.806302 -13.806302 -0.0065451986 -0.0011008191 -0.0048883401 -0.013646437 -13.806302 0 529600 -13.806302 -13.806302 -0.0012274785 -0.002102084 -0.0012204337 -0.00035991784 -13.806302 0 529693 -13.806302 -13.806302 6.565617e-06 5.7234209e-06 5.5790915e-06 8.3943385e-06 -13.806302 0 Loop time of 9.63025 on 1 procs for 376 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 = -13.8061891448 -13.806301912 -13.806301912 Force two-norm initial, final = 0.0477751 4.40214e-08 Force max component initial, final = 0.0458232 2.71418e-08 Final line search alpha, max atom move = 1 2.71418e-08 Iterations, force evaluations = 376 747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2868 | 9.2868 | 9.2868 | 0.0 | 96.43 Neigh | 0.014568 | 0.014568 | 0.014568 | 0.0 | 0.15 Comm | 0.14316 | 0.14316 | 0.14316 | 0.0 | 1.49 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.0012765 | 0.0012765 | 0.0012765 | 0.0 | 0.01 Other | | 0.1841 | | | 1.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137326 ave 137326 max 137326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137326 Ave neighs/atom = 1183.84 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 : 529693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529693 -13.800222 -13.800222 9.2313053 -2.878845 3.3571257 27.215635 -13.800222 0 529700 -13.800488 -13.800488 1.0459919 -1.2382903 1.0689495 3.3073165 -13.800488 0 529800 -13.800609 -13.800609 0.56880561 1.4830455 0.26273673 -0.039365381 -13.800609 0 529900 -13.800614 -13.800614 0.090485347 -0.025857137 0.065679172 0.231634 -13.800614 0 530000 -13.800614 -13.800614 0.00014670255 -0.0029123195 0.039058795 -0.035706368 -13.800614 0 530100 -13.800614 -13.800614 0.00055956408 -0.00191229 -0.00071352727 0.0043045095 -13.800614 0 530200 -13.800614 -13.800614 0.001050714 -0.004391006 0.006527081 0.001016067 -13.800614 0 530300 -13.800614 -13.800614 0.00051485143 0.00096906368 5.2678001e-05 0.0005228126 -13.800614 0 530400 -13.800614 -13.800614 5.7943283e-05 8.9283767e-06 7.6136389e-05 8.8765082e-05 -13.800614 0 530500 -13.800614 -13.800614 -1.5184002e-06 -4.7002629e-06 4.4038496e-06 -4.2587873e-06 -13.800614 0 530600 -13.800614 -13.800614 -8.2225316e-08 1.1009235e-06 -2.1370773e-06 7.8947787e-07 -13.800614 0 530700 -13.800614 -13.800614 8.2157682e-08 8.2756832e-08 8.8836578e-08 7.4879636e-08 -13.800614 0 530800 -13.800614 -13.800614 1.9313445e-09 2.0624382e-09 6.3676612e-10 3.0948293e-09 -13.800614 0 530879 -13.800614 -13.800614 7.4647263e-10 2.6200601e-09 2.3212939e-09 -2.7019361e-09 -13.800614 0 Loop time of 30.7143 on 1 procs for 1186 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8002222798 -13.8006143507 -13.8006143507 Force two-norm initial, final = 0.0910276 1.50102e-11 Force max component initial, final = 0.0880148 8.7374e-12 Final line search alpha, max atom move = 1 8.7374e-12 Iterations, force evaluations = 1186 2367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.702 | 29.702 | 29.702 | 0.0 | 96.70 Neigh | 0.14126 | 0.14126 | 0.14126 | 0.0 | 0.46 Comm | 0.26045 | 0.26045 | 0.26045 | 0.0 | 0.85 Output | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.00 Modify | 0.0031869 | 0.0031869 | 0.0031869 | 0.0 | 0.01 Other | | 0.6064 | | | 1.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137278 ave 137278 max 137278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137278 Ave neighs/atom = 1183.43 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 : 530879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530879 -13.792886 -13.792886 11.802968 -3.509289 3.9101272 35.008066 -13.792886 0 530900 -13.79343 -13.79343 -1.116941 1.1493902 -2.4728414 -2.0273718 -13.79343 0 531000 -13.79351 -13.79351 0.014879847 0.12894565 0.010660539 -0.09496665 -13.79351 0 531100 -13.793511 -13.793511 0.041603235 0.02867859 -0.013464768 0.10959588 -13.793511 0 531200 -13.793511 -13.793511 -0.047066448 -0.13798288 -0.081472068 0.078255602 -13.793511 0 531300 -13.793511 -13.793511 -0.0023806547 0.00063778638 -0.0046097757 -0.0031699748 -13.793511 0 531400 -13.793511 -13.793511 0.00017536874 3.3957666e-05 -0.0010658609 0.0015580095 -13.793511 0 531500 -13.793511 -13.793511 -0.00055573363 -0.00022831482 -0.00023265582 -0.0012062303 -13.793511 0 531600 -13.793511 -13.793511 -0.00043037625 -0.00025367363 -0.00024406051 -0.0007933946 -13.793511 0 531700 -13.793511 -13.793511 0.00011320469 0.00020644119 0.00020615165 -7.2978776e-05 -13.793511 0 531718 -13.793511 -13.793511 5.5188874e-05 -0.00010774263 -0.00010944057 0.00038274983 -13.793511 0 Loop time of 19.6451 on 1 procs for 839 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7928864779 -13.7935109857 -13.7935109857 Force two-norm initial, final = 0.116879 1.34085e-06 Force max component initial, final = 0.113248 1.23808e-06 Final line search alpha, max atom move = 1 1.23808e-06 Iterations, force evaluations = 839 1675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.074 | 19.074 | 19.074 | 0.0 | 97.09 Neigh | 0.057482 | 0.057482 | 0.057482 | 0.0 | 0.29 Comm | 0.15902 | 0.15902 | 0.15902 | 0.0 | 0.81 Output | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.00 Modify | 0.0024095 | 0.0024095 | 0.0024095 | 0.0 | 0.01 Other | | 0.3521 | | | 1.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137278 ave 137278 max 137278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137278 Ave neighs/atom = 1183.43 Neighbor list builds = 25 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 : 531718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531718 -13.785331 -13.785331 12.630121 -3.850445 3.9724832 37.768324 -13.785331 0 531800 -13.786015 -13.786015 -1.5358497 -1.6173031 -1.2867304 -1.7035157 -13.786015 0 531900 -13.786025 -13.786025 0.17357792 0.47130492 -0.23270869 0.28213754 -13.786025 0 532000 -13.786032 -13.786032 -0.19517837 -0.78759461 0.68794793 -0.48588843 -13.786032 0 532100 -13.786037 -13.786037 -0.036568971 -0.02949191 -0.043523478 -0.036691525 -13.786037 0 532200 -13.786038 -13.786038 -0.012768103 -0.01674578 -0.012313198 -0.0092453301 -13.786038 0 532300 -13.786038 -13.786038 -0.0057483674 -0.0080086848 -0.026845056 0.017608639 -13.786038 0 532400 -13.786038 -13.786038 0.0016726391 -0.00072566486 0.0017683305 0.0039752515 -13.786038 0 532500 -13.786038 -13.786038 -2.9329058e-05 1.8995923e-05 -1.5037655e-05 -9.1945441e-05 -13.786038 0 532600 -13.786038 -13.786038 -1.6124406e-05 -1.4476e-06 -3.1738851e-05 -1.5186766e-05 -13.786038 0 532700 -13.786038 -13.786038 -4.1002057e-06 -1.0981079e-05 -1.0647969e-05 9.3284301e-06 -13.786038 0 532775 -13.786038 -13.786038 -1.4543129e-09 -1.9552603e-09 -1.381653e-09 -1.0260253e-09 -13.786038 0 Loop time of 31.6928 on 1 procs for 1057 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7853314535 -13.7860377831 -13.7860377831 Force two-norm initial, final = 0.126019 1.57597e-09 Force max component initial, final = 0.122223 3.65178e-10 Final line search alpha, max atom move = 0.5 1.82589e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.748 | 30.748 | 30.748 | 0.0 | 97.02 Neigh | 0.11559 | 0.11559 | 0.11559 | 0.0 | 0.36 Comm | 0.26456 | 0.26456 | 0.26456 | 0.0 | 0.83 Output | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.00 Modify | 0.0028882 | 0.0028882 | 0.0028882 | 0.0 | 0.01 Other | | 0.5611 | | | 1.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137115 ave 137115 max 137115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137115 Ave neighs/atom = 1182.03 Neighbor list builds = 24 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 : 532775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532775 -13.778252 -13.778252 12.126088 -3.8866261 3.6854741 36.579417 -13.778252 0 532800 -13.77884 -13.77884 -1.0423712 -0.71384171 -1.2889692 -1.1243028 -13.77884 0 532900 -13.778907 -13.778907 0.016143503 -0.039620602 0.083391612 0.0046594992 -13.778907 0 533000 -13.778907 -13.778907 0.031619389 -0.039130805 0.18160027 -0.047611296 -13.778907 0 533100 -13.778907 -13.778907 -0.0025213293 -0.0026033887 -0.00017057911 -0.0047900201 -13.778907 0 533200 -13.778907 -13.778907 -0.00032728794 -0.0011931545 -0.0016118385 0.0018231292 -13.778907 0 533300 -13.778907 -13.778907 -2.1692944e-05 2.8240992e-05 2.3554914e-05 -0.00011687474 -13.778907 0 533400 -13.778907 -13.778907 -5.4596784e-06 1.144843e-06 9.6277202e-08 -1.7620155e-05 -13.778907 0 533500 -13.778907 -13.778907 -2.598811e-06 -1.5982564e-06 -6.948619e-06 7.5044251e-07 -13.778907 0 533600 -13.778907 -13.778907 -2.068606e-06 -1.770336e-06 -3.1888508e-06 -1.2466313e-06 -13.778907 0 533691 -13.778907 -13.778907 -6.734093e-08 -2.3765641e-07 1.2777114e-07 -9.213752e-08 -13.778907 0 Loop time of 21.3243 on 1 procs for 916 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 = -13.7782518556 -13.7789073673 -13.7789073673 Force two-norm initial, final = 0.122055 1.14419e-09 Force max component initial, final = 0.118424 7.69796e-10 Final line search alpha, max atom move = 1 7.69796e-10 Iterations, force evaluations = 916 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.637 | 20.637 | 20.637 | 0.0 | 96.78 Neigh | 0.059646 | 0.059646 | 0.059646 | 0.0 | 0.28 Comm | 0.17074 | 0.17074 | 0.17074 | 0.0 | 0.80 Output | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.00 Modify | 0.022551 | 0.022551 | 0.022551 | 0.0 | 0.11 Other | | 0.434 | | | 2.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137091 ave 137091 max 137091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137091 Ave neighs/atom = 1181.82 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 : 533691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533691 -13.772002 -13.772002 10.966162 -3.5779463 3.2432398 33.233191 -13.772002 0 533700 -13.772367 -13.772367 3.357188 6.6642436 4.2961855 -0.88886505 -13.772367 0 533800 -13.772528 -13.772528 0.6947977 -0.74997196 1.2201912 1.6141739 -13.772528 0 533900 -13.772535 -13.772535 0.1075129 -0.064006738 0.019992235 0.3665532 -13.772535 0 534000 -13.772536 -13.772536 0.082723269 0.17917031 -0.043910325 0.11290982 -13.772536 0 534100 -13.772537 -13.772537 -0.0028832731 0.030268972 -0.080054005 0.041135214 -13.772537 0 534200 -13.772537 -13.772537 0.0029763026 0.01039395 -0.0054649486 0.0039999069 -13.772537 0 534300 -13.772537 -13.772537 0.00065643969 -0.00018586214 -0.00073027332 0.0028854545 -13.772537 0 534400 -13.772537 -13.772537 -0.00075515762 -0.0010322596 -0.00079607967 -0.00043713363 -13.772537 0 534500 -13.772537 -13.772537 -0.0003158422 -0.00052707403 -0.00038105143 -3.9401146e-05 -13.772537 0 534600 -13.772537 -13.772537 -1.2973366e-05 -4.7075707e-05 -2.6041288e-05 3.4196896e-05 -13.772537 0 534700 -13.772537 -13.772537 -3.2752695e-08 -8.220044e-08 -6.3610749e-08 4.7553103e-08 -13.772537 0 534784 -13.772537 -13.772537 -7.6905271e-10 -1.897429e-09 -2.5631908e-10 -1.5341e-10 -13.772537 0 Loop time of 23.9689 on 1 procs for 1093 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7720021619 -13.7725367797 -13.7725367797 Force two-norm initial, final = 0.110852 2.24437e-11 Force max component initial, final = 0.107635 6.14815e-12 Final line search alpha, max atom move = 0.5 3.07408e-12 Iterations, force evaluations = 1093 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.362 | 23.362 | 23.362 | 0.0 | 97.47 Neigh | 0.061184 | 0.061184 | 0.061184 | 0.0 | 0.26 Comm | 0.15776 | 0.15776 | 0.15776 | 0.0 | 0.66 Output | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.00 Modify | 0.0024941 | 0.0024941 | 0.0024941 | 0.0 | 0.01 Other | | 0.3844 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137075 ave 137075 max 137075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137075 Ave neighs/atom = 1181.68 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 : 534784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534784 -13.766745 -13.766745 9.2618102 -3.1765876 2.6820677 28.27995 -13.766745 0 534800 -13.767075 -13.767075 -2.1760135 8.9711736 -9.347354 -6.1518602 -13.767075 0 534900 -13.767133 -13.767133 -0.90282013 -1.0988542 -0.23253064 -1.3770756 -13.767133 0 535000 -13.767135 -13.767135 0.014593471 0.0051357047 0.0037733222 0.034871386 -13.767135 0 535100 -13.767135 -13.767135 0.0043284238 -0.0036685024 -0.0022764956 0.018930269 -13.767135 0 535200 -13.767135 -13.767135 -0.0025031289 -0.0073222845 -0.0052397035 0.0050526012 -13.767135 0 535300 -13.767135 -13.767135 -5.396191e-05 -4.8189131e-05 1.8018702e-05 -0.0001317153 -13.767135 0 535400 -13.767135 -13.767135 -1.9910237e-06 -1.8760774e-06 -3.6293185e-06 -4.6767512e-07 -13.767135 0 535500 -13.767135 -13.767135 -1.5593095e-06 -1.2007861e-06 -1.0130319e-06 -2.4641107e-06 -13.767135 0 535582 -13.767135 -13.767135 -2.0320484e-09 -1.9407569e-08 -1.2281691e-09 1.4539593e-08 -13.767135 0 Loop time of 21.2334 on 1 procs for 798 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 = -13.7667449728 -13.7671352401 -13.7671352401 Force two-norm initial, final = 0.0943633 9.80044e-11 Force max component initial, final = 0.0916272 6.29049e-11 Final line search alpha, max atom move = 1 6.29049e-11 Iterations, force evaluations = 798 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.73 | 20.73 | 20.73 | 0.0 | 97.63 Neigh | 0.057883 | 0.057883 | 0.057883 | 0.0 | 0.27 Comm | 0.1306 | 0.1306 | 0.1306 | 0.0 | 0.62 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.0018804 | 0.0018804 | 0.0018804 | 0.0 | 0.01 Other | | 0.3125 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137047 ave 137047 max 137047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137047 Ave neighs/atom = 1181.44 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 : 535582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535582 -13.762539 -13.762539 7.4007024 -2.674729 2.0979196 22.778917 -13.762539 0 535600 -13.76276 -13.76276 -0.67571077 -0.67244506 -0.71633752 -0.63834973 -13.76276 0 535700 -13.762791 -13.762791 -0.31765152 0.065693456 -0.72535231 -0.29329571 -13.762791 0 535800 -13.762792 -13.762792 -0.22353971 -0.23678353 -0.31734769 -0.11648793 -13.762792 0 535900 -13.762793 -13.762793 -0.071468778 -0.090112026 -0.068250528 -0.05604378 -13.762793 0 536000 -13.762795 -13.762795 -0.0051912155 -0.0024874588 -0.0083165405 -0.004769647 -13.762795 0 536100 -13.762795 -13.762795 -0.00012442776 0.00021574831 -8.2718242e-05 -0.00050631336 -13.762795 0 536200 -13.762795 -13.762795 -1.0535048e-05 -4.8864336e-06 -1.5097517e-05 -1.1621193e-05 -13.762795 0 536293 -13.762795 -13.762795 -5.9620998e-09 -1.0815149e-06 1.5288735e-06 -4.6524498e-07 -13.762795 0 Loop time of 16.1719 on 1 procs for 711 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7625392113 -13.7627946754 -13.7627946754 Force two-norm initial, final = 0.0760344 9.55604e-09 Force max component initial, final = 0.0738283 4.95641e-09 Final line search alpha, max atom move = 0.5 2.47821e-09 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.777 | 15.777 | 15.777 | 0.0 | 97.56 Neigh | 0.046244 | 0.046244 | 0.046244 | 0.0 | 0.29 Comm | 0.11109 | 0.11109 | 0.11109 | 0.0 | 0.69 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.0016203 | 0.0016203 | 0.0016203 | 0.0 | 0.01 Other | | 0.2355 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136983 ave 136983 max 136983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136983 Ave neighs/atom = 1180.89 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 : 536293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536293 -13.759397 -13.759397 5.5091071 -2.0395744 1.5280919 17.038804 -13.759397 0 536300 -13.759493 -13.759493 -0.086052079 -0.66109814 0.0060686855 0.39687322 -13.759493 0 536400 -13.75954 -13.75954 -0.12858775 -0.19844456 -0.00017843948 -0.18714025 -13.75954 0 536500 -13.759541 -13.759541 0.010531821 -0.044376662 -0.044385337 0.12035746 -13.759541 0 536600 -13.759541 -13.759541 0.13576848 0.12266072 0.23946533 0.045179401 -13.759541 0 536700 -13.759542 -13.759542 0.0020682225 -0.00381958 0.0065945643 0.0034296832 -13.759542 0 536800 -13.759542 -13.759542 -0.00064146711 -0.0021241373 -0.00033268732 0.00053242325 -13.759542 0 536900 -13.759542 -13.759542 -0.00046979962 -0.00032779084 0.0013172021 -0.0023988101 -13.759542 0 536999 -13.759542 -13.759542 -1.0710077e-06 5.6651372e-06 9.8971095e-07 -9.8678714e-06 -13.759542 0 Loop time of 14.2955 on 1 procs for 706 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.759397206 -13.7595418984 -13.7595418984 Force two-norm initial, final = 0.0568801 4.72197e-07 Force max component initial, final = 0.0552392 9.67763e-08 Final line search alpha, max atom move = 0.5 4.83882e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.921 | 13.921 | 13.921 | 0.0 | 97.38 Neigh | 0.045147 | 0.045147 | 0.045147 | 0.0 | 0.32 Comm | 0.10591 | 0.10591 | 0.10591 | 0.0 | 0.74 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.0015137 | 0.0015137 | 0.0015137 | 0.0 | 0.01 Other | | 0.2211 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136927 ave 136927 max 136927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136927 Ave neighs/atom = 1180.41 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 : 536999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536999 -13.757313 -13.757313 3.6558558 -1.3544265 1.0013502 11.320644 -13.757313 0 537000 -13.757317 -13.757317 -2.2212591 -3.0037735 -2.3193779 -1.340626 -13.757317 0 537100 -13.757374 -13.757374 -0.080052992 0.16185724 -0.30481791 -0.097198305 -13.757374 0 537200 -13.757377 -13.757377 0.13059559 0.053739832 -0.00098981049 0.33903676 -13.757377 0 537300 -13.757378 -13.757378 0.052780649 0.013442436 -0.0079207344 0.15282024 -13.757378 0 537400 -13.757378 -13.757378 0.0083889892 0.0131305 0.028810027 -0.01677356 -13.757378 0 537500 -13.757378 -13.757378 -0.011105012 -0.011159107 -0.012480138 -0.0096757906 -13.757378 0 537600 -13.757378 -13.757378 0.0014204116 0.0010787246 -0.0029390103 0.0061215204 -13.757378 0 537700 -13.757378 -13.757378 0.0026027421 0.0027282849 0.0046834736 0.00039646773 -13.757378 0 537800 -13.757378 -13.757378 -0.00010975057 -0.00035189507 -0.00015762954 0.00018027291 -13.757378 0 537900 -13.757378 -13.757378 -3.3064697e-06 2.7478981e-05 -2.7668796e-05 -9.7295944e-06 -13.757378 0 538000 -13.757378 -13.757378 -1.8949963e-07 -5.910763e-07 8.2499782e-07 -8.024204e-07 -13.757378 0 538013 -13.757378 -13.757378 8.625566e-08 -1.7586844e-07 2.4600822e-07 1.886272e-07 -13.757378 0 Loop time of 22.372 on 1 procs for 1014 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 = -13.7573132648 -13.7573777253 -13.7573777253 Force two-norm initial, final = 0.0377847 1.31151e-09 Force max component initial, final = 0.0367087 7.97818e-10 Final line search alpha, max atom move = 1 7.97818e-10 Iterations, force evaluations = 1014 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.794 | 21.794 | 21.794 | 0.0 | 97.42 Neigh | 0.01702 | 0.01702 | 0.01702 | 0.0 | 0.08 Comm | 0.13961 | 0.13961 | 0.13961 | 0.0 | 0.62 Output | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.00 Modify | 0.0023484 | 0.0023484 | 0.0023484 | 0.0 | 0.01 Other | | 0.4182 | | | 1.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136967 ave 136967 max 136967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136967 Ave neighs/atom = 1180.75 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538013 -13.756276 -13.756276 1.812995 -0.69032313 0.51144499 5.617863 -13.756276 0 538100 -13.756292 -13.756292 -0.10528244 -0.12287833 -0.091805082 -0.10116392 -13.756292 0 538200 -13.756292 -13.756292 -0.059438583 -0.037148252 -0.069069329 -0.072098168 -13.756292 0 538300 -13.756292 -13.756292 -0.014846173 -0.013763626 -0.021959438 -0.0088154553 -13.756292 0 538400 -13.756292 -13.756292 0.011060573 0.017864256 0.011704269 0.003613195 -13.756292 0 538500 -13.756292 -13.756292 0.0019763202 0.0013980194 0.00078878505 0.0037421563 -13.756292 0 538600 -13.756292 -13.756292 -0.00018361512 -0.00080193791 -0.00070594173 0.00095703429 -13.756292 0 538700 -13.756292 -13.756292 -0.0011982926 -0.0012238057 -0.0014259267 -0.00094514538 -13.756292 0 538717 -13.756292 -13.756292 3.4014389e-05 6.4479759e-05 7.639234e-05 -3.8828933e-05 -13.756292 0 Loop time of 18.947 on 1 procs for 704 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7562759541 -13.7562921544 -13.7562921544 Force two-norm initial, final = 0.0187636 9.79238e-07 Force max component initial, final = 0.0182193 2.56707e-07 Final line search alpha, max atom move = 0.5 1.28353e-07 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.387 | 18.387 | 18.387 | 0.0 | 97.05 Neigh | 0.012886 | 0.012886 | 0.012886 | 0.0 | 0.07 Comm | 0.19071 | 0.19071 | 0.19071 | 0.0 | 1.01 Output | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.00 Modify | 0.001704 | 0.001704 | 0.001704 | 0.0 | 0.01 Other | | 0.3541 | | | 1.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136943 ave 136943 max 136943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136943 Ave neighs/atom = 1180.54 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538717 -13.75628 -13.75628 0.03302469 0.017638749 0.014368113 0.067067209 -13.75628 0 538800 -13.75628 -13.75628 -0.0035435902 -0.0050910158 -0.0035890103 -0.0019507447 -13.75628 0 538900 -13.75628 -13.75628 0.00018382707 0.00029218438 4.9232339e-05 0.00021006449 -13.75628 0 539000 -13.75628 -13.75628 -0.00012016527 -0.00016573306 -4.7724844e-05 -0.00014703791 -13.75628 0 539072 -13.75628 -13.75628 -6.0362624e-07 -7.1378279e-07 -6.5381351e-07 -4.4328241e-07 -13.75628 0 Loop time of 9.39689 on 1 procs for 355 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7562795151 -13.7562795175 -13.7562795175 Force two-norm initial, final = 0.000233786 1.07138e-07 Force max component initial, final = 0.000217521 2.84663e-08 Final line search alpha, max atom move = 0.5 1.42331e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2275 | 9.2275 | 9.2275 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052114 | 0.052114 | 0.052114 | 0.0 | 0.55 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.00 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.01 Other | | 0.1163 | | | 1.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136961 ave 136961 max 136961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136961 Ave neighs/atom = 1180.7 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539072 -13.757325 -13.757325 -1.7119428 0.6886644 -0.43924479 -5.3852479 -13.757325 0 539100 -13.757339 -13.757339 0.271019 0.24390173 0.35446165 0.21469362 -13.757339 0 539200 -13.757341 -13.757341 0.063115123 0.023144526 -0.088506047 0.25470689 -13.757341 0 539300 -13.757341 -13.757341 -0.00072596204 0.0041001143 -0.009639937 0.0033619366 -13.757341 0 539400 -13.757341 -13.757341 0.00066817619 0.018942819 -0.015283255 -0.0016550357 -13.757341 0 539500 -13.757341 -13.757341 9.4180659e-05 -0.0022762652 -0.003947921 0.0065067281 -13.757341 0 539600 -13.757341 -13.757341 6.6221894e-06 1.7861335e-05 -2.0267602e-06 4.0319931e-06 -13.757341 0 539700 -13.757341 -13.757341 2.02656e-06 4.6517268e-06 -5.8645702e-08 1.4865989e-06 -13.757341 0 539789 -13.757341 -13.757341 6.9468606e-13 8.4108256e-10 1.8937744e-11 -8.5793625e-10 -13.757341 0 Loop time of 16.5463 on 1 procs for 717 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7573254656 -13.7573406489 -13.7573406489 Force two-norm initial, final = 0.0179777 2.86255e-11 Force max component initial, final = 0.0174661 4.87597e-12 Final line search alpha, max atom move = 0.5 2.43798e-12 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.168 | 16.168 | 16.168 | 0.0 | 97.72 Neigh | 0.0085318 | 0.0085318 | 0.0085318 | 0.0 | 0.05 Comm | 0.11014 | 0.11014 | 0.11014 | 0.0 | 0.67 Output | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.00 Modify | 0.0016623 | 0.0016623 | 0.0016623 | 0.0 | 0.01 Other | | 0.2573 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136849 ave 136849 max 136849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136849 Ave neighs/atom = 1179.73 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539789 -13.759421 -13.759421 -3.3727417 1.3231591 -0.91175119 -10.529633 -13.759421 0 539800 -13.75947 -13.75947 0.552835 1.0183258 0.41627937 0.22389986 -13.75947 0 539900 -13.75948 -13.75948 0.59683105 0.75370385 0.42038541 0.6164039 -13.75948 0 540000 -13.759481 -13.759481 0.11820079 0.15713433 0.10394203 0.093525996 -13.759481 0 540100 -13.759481 -13.759481 0.020067769 0.012351872 0.036890984 0.010960449 -13.759481 0 540200 -13.759481 -13.759481 -0.011042895 -0.0075751427 -0.018907214 -0.0066463285 -13.759481 0 540300 -13.759481 -13.759481 -0.005224436 0.00040539949 -0.0064616653 -0.0096170422 -13.759481 0 540400 -13.759481 -13.759481 -0.00068540741 0.0055821098 -0.0020655958 -0.0055727363 -13.759481 0 540500 -13.759481 -13.759481 0.0024846523 0.0034598138 -0.00022385421 0.0042179974 -13.759481 0 540600 -13.759481 -13.759481 -9.385314e-06 0.00014522603 0.0019068978 -0.0020802798 -13.759481 0 540700 -13.759481 -13.759481 -4.8024827e-05 -6.6271756e-05 -8.1752715e-05 3.9499907e-06 -13.759481 0 540800 -13.759481 -13.759481 2.5070053e-07 3.4316958e-07 3.2637634e-08 3.7629436e-07 -13.759481 0 540900 -13.759481 -13.759481 -2.2695469e-08 -8.9119337e-08 7.7221011e-08 -5.6188082e-08 -13.759481 0 541000 -13.759481 -13.759481 -5.6096761e-09 -8.2473171e-08 -3.3717473e-08 9.9361616e-08 -13.759481 0 541100 -13.759481 -13.759481 -1.1548064e-09 -2.0448671e-08 2.0976986e-08 -3.9927342e-09 -13.759481 0 541200 -13.759481 -13.759481 -2.0171608e-10 -1.0802892e-09 1.6211815e-10 3.1302286e-10 -13.759481 0 541282 -13.759481 -13.759481 1.4106861e-10 1.7933742e-11 1.6111559e-10 2.4415648e-10 -13.759481 0 Loop time of 28.8635 on 1 procs for 1493 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7594209367 -13.7594814223 -13.7594814223 Force two-norm initial, final = 0.0351723 1.28105e-12 Force max component initial, final = 0.0341487 7.91827e-13 Final line search alpha, max atom move = 0.5 3.95914e-13 Iterations, force evaluations = 1493 2982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.189 | 28.189 | 28.189 | 0.0 | 97.66 Neigh | 0.048232 | 0.048232 | 0.048232 | 0.0 | 0.17 Comm | 0.16569 | 0.16569 | 0.16569 | 0.0 | 0.57 Output | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.00 Modify | 0.0028331 | 0.0028331 | 0.0028331 | 0.0 | 0.01 Other | | 0.4572 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136897 ave 136897 max 136897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136897 Ave neighs/atom = 1180.15 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 : 541282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541282 -13.762575 -13.762575 -5.0557874 1.8498755 -1.3852256 -15.632012 -13.762575 0 541300 -13.762692 -13.762692 0.16620057 0.45984084 0.45195842 -0.41319755 -13.762692 0 541400 -13.762709 -13.762709 -0.032596097 -0.0079273804 -0.0053093238 -0.084551588 -13.762709 0 541500 -13.76271 -13.76271 0.066003008 0.086913827 0.056618582 0.054476614 -13.76271 0 541600 -13.76271 -13.76271 0.010765347 0.040972229 0.0054161509 -0.014092341 -13.76271 0 541700 -13.76271 -13.76271 -0.00056045549 0.0032403934 -0.0073379964 0.0024162364 -13.76271 0 541800 -13.76271 -13.76271 0.00016659327 0.00039524821 -0.00011944487 0.00022397648 -13.76271 0 541852 -13.76271 -13.76271 5.8350799e-05 -3.7868713e-05 0.00020130038 1.1620728e-05 -13.76271 0 Loop time of 10.5378 on 1 procs for 570 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 = -13.7625750369 -13.7627099683 -13.7627099683 Force two-norm initial, final = 0.0521711 7.25379e-07 Force max component initial, final = 0.0506893 6.52626e-07 Final line search alpha, max atom move = 1 6.52626e-07 Iterations, force evaluations = 570 1139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.283 | 10.283 | 10.283 | 0.0 | 97.58 Neigh | 0.032072 | 0.032072 | 0.032072 | 0.0 | 0.30 Comm | 0.064225 | 0.064225 | 0.064225 | 0.0 | 0.61 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0010614 | 0.0010614 | 0.0010614 | 0.0 | 0.01 Other | | 0.1573 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136905 ave 136905 max 136905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136905 Ave neighs/atom = 1180.22 Neighbor list builds = 15 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 : 541852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541852 -13.766791 -13.766791 -6.6312035 2.3817842 -1.8751807 -20.400214 -13.766791 0 541900 -13.767017 -13.767017 -0.2827666 -0.23842976 -0.27192768 -0.33794237 -13.767017 0 542000 -13.767022 -13.767022 0.1121903 -0.30893838 0.51804384 0.12746543 -13.767022 0 542100 -13.767024 -13.767024 0.026316655 0.16363834 -0.10100302 0.016314646 -13.767024 0 542200 -13.767025 -13.767025 -0.20919289 -0.36841105 -0.15008433 -0.10908329 -13.767025 0 542300 -13.767026 -13.767026 0.032003891 0.051775608 0.037617075 0.0066189895 -13.767026 0 542400 -13.767026 -13.767026 -0.030221566 -0.014431868 -0.037721663 -0.038511168 -13.767026 0 542500 -13.767026 -13.767026 -0.0043844882 -0.016239603 -0.0035507927 0.0066369311 -13.767026 0 542600 -13.767026 -13.767026 -0.0052097924 0.0013043586 -0.0026793561 -0.01425438 -13.767026 0 542700 -13.767026 -13.767026 -0.00026139495 0.00024523069 -0.0011069777 7.7562148e-05 -13.767026 0 542800 -13.767026 -13.767026 -1.4633648e-05 -4.0047852e-05 8.951887e-06 -1.280498e-05 -13.767026 0 542900 -13.767026 -13.767026 -1.6725577e-05 1.2524687e-05 -1.7039308e-06 -6.0997487e-05 -13.767026 0 542914 -13.767026 -13.767026 -2.8159976e-09 4.1380006e-07 -3.3151607e-06 2.8929127e-06 -13.767026 0 Loop time of 19.7617 on 1 procs for 1062 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7667905971 -13.7670256648 -13.7670256648 Force two-norm initial, final = 0.0680924 1.61808e-08 Force max component initial, final = 0.0661373 1.07451e-08 Final line search alpha, max atom move = 0.5 5.37255e-09 Iterations, force evaluations = 1062 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.286 | 19.286 | 19.286 | 0.0 | 97.60 Neigh | 0.057839 | 0.057839 | 0.057839 | 0.0 | 0.29 Comm | 0.11791 | 0.11791 | 0.11791 | 0.0 | 0.60 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.00 Modify | 0.0019484 | 0.0019484 | 0.0019484 | 0.0 | 0.01 Other | | 0.2971 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136961 ave 136961 max 136961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136961 Ave neighs/atom = 1180.7 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 : 542914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542914 -13.772049 -13.772049 -8.1155178 2.7542075 -2.3024365 -24.798325 -13.772049 0 543000 -13.772399 -13.772399 -2.0723921 -0.74217257 -1.1194904 -4.3555133 -13.772399 0 543100 -13.772402 -13.772402 -0.036349822 -0.10088483 -0.10675789 0.098593256 -13.772402 0 543200 -13.772403 -13.772403 -0.0054817847 0.044764109 -0.016779557 -0.044429906 -13.772403 0 543300 -13.772403 -13.772403 0.021112368 0.0020583062 0.030859268 0.030419529 -13.772403 0 543400 -13.772404 -13.772404 0.00049385192 -0.0004261127 0.00055449321 0.0013531752 -13.772404 0 543449 -13.772404 -13.772404 -0.00044687202 0.00022817374 0.00073520152 -0.0023039913 -13.772404 0 Loop time of 10.11 on 1 procs for 535 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 = -13.772049041 -13.7724035057 -13.7724035057 Force two-norm initial, final = 0.0827245 8.77091e-06 Force max component initial, final = 0.0803741 7.46762e-06 Final line search alpha, max atom move = 1 7.46762e-06 Iterations, force evaluations = 535 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8352 | 9.8352 | 9.8352 | 0.0 | 97.28 Neigh | 0.05811 | 0.05811 | 0.05811 | 0.0 | 0.57 Comm | 0.063022 | 0.063022 | 0.063022 | 0.0 | 0.62 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 0.01 Other | | 0.1524 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137021 ave 137021 max 137021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137021 Ave neighs/atom = 1181.22 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 : 543449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543449 -13.778274 -13.778274 -9.4118058 3.022225 -2.7112636 -28.546379 -13.778274 0 543500 -13.778731 -13.778731 0.55216666 -0.20085316 1.1632807 0.69407248 -13.778731 0 543600 -13.778754 -13.778754 0.04945419 0.10915398 0.1225716 -0.083363004 -13.778754 0 543700 -13.778754 -13.778754 0.0053992317 -0.0067692771 0.0043604975 0.018606475 -13.778754 0 543800 -13.778754 -13.778754 0.0010930919 0.00033309871 0.0025113862 0.00043479088 -13.778754 0 543900 -13.778754 -13.778754 -0.0023429498 0.0097661357 -0.013748241 -0.0030467447 -13.778754 0 544000 -13.778754 -13.778754 0.0023271969 0.0051670105 0.00041355646 0.0014010239 -13.778754 0 544100 -13.778754 -13.778754 0.00041041212 0.0018105934 -0.0011963911 0.00061703403 -13.778754 0 544153 -13.778754 -13.778754 -5.6138425e-05 -8.4329833e-05 -2.3393404e-05 -6.0692038e-05 -13.778754 0 Loop time of 13.1183 on 1 procs for 704 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7782741481 -13.778753976 -13.778753976 Force two-norm initial, final = 0.0951912 6.01708e-07 Force max component initial, final = 0.0924916 2.73109e-07 Final line search alpha, max atom move = 0.5 1.36554e-07 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.772 | 12.772 | 12.772 | 0.0 | 97.36 Neigh | 0.064712 | 0.064712 | 0.064712 | 0.0 | 0.49 Comm | 0.083584 | 0.083584 | 0.083584 | 0.0 | 0.64 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.0012674 | 0.0012674 | 0.0012674 | 0.0 | 0.01 Other | | 0.1964 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137061 ave 137061 max 137061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137061 Ave neighs/atom = 1181.56 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544153 -13.785285 -13.785285 -10.32625 3.2160216 -3.0422046 -31.152566 -13.785285 0 544200 -13.785835 -13.785835 -1.0788922 1.0371735 -2.6521852 -1.6216647 -13.785835 0 544300 -13.78587 -13.78587 0.0050788505 0.026497683 0.0092162361 -0.020477368 -13.78587 0 544400 -13.78587 -13.78587 -0.052314528 -0.028409423 -0.04284963 -0.08568453 -13.78587 0 544500 -13.78587 -13.78587 -0.0083561777 -0.015341462 -0.014262414 0.0045353424 -13.78587 0 544600 -13.78587 -13.78587 -0.007930604 -0.014947572 -0.0058701436 -0.0029740959 -13.78587 0 544700 -13.78587 -13.78587 -0.00034291656 -0.00030713113 -0.0005432705 -0.00017834804 -13.78587 0 544800 -13.78587 -13.78587 -0.00036819785 -0.00029832435 -0.00072446387 -8.1805324e-05 -13.78587 0 544900 -13.78587 -13.78587 -3.7556705e-05 -5.9131618e-05 -5.8025852e-05 4.4873542e-06 -13.78587 0 545000 -13.78587 -13.78587 -2.4146223e-07 -2.8495842e-07 -2.4392895e-07 -1.9549931e-07 -13.78587 0 545100 -13.78587 -13.78587 -7.4594335e-08 4.8836804e-08 -1.1782936e-07 -1.5479045e-07 -13.78587 0 545162 -13.78587 -13.78587 -7.6890423e-10 -1.0991517e-09 -3.8363958e-10 -8.239214e-10 -13.78587 0 Loop time of 19.0205 on 1 procs for 1009 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7852851244 -13.7858699082 -13.7858699082 Force two-norm initial, final = 0.103885 1.14171e-11 Force max component initial, final = 0.100898 3.55815e-12 Final line search alpha, max atom move = 1 3.55815e-12 Iterations, force evaluations = 1009 2015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.494 | 18.494 | 18.494 | 0.0 | 97.23 Neigh | 0.11195 | 0.11195 | 0.11195 | 0.0 | 0.59 Comm | 0.12118 | 0.12118 | 0.12118 | 0.0 | 0.64 Output | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.00 Modify | 0.0019732 | 0.0019732 | 0.0019732 | 0.0 | 0.01 Other | | 0.2913 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137093 ave 137093 max 137093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137093 Ave neighs/atom = 1181.84 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 : 545162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545162 -13.792712 -13.792712 -10.733582 3.1979855 -3.3317411 -32.066992 -13.792712 0 545200 -13.79331 -13.79331 1.1049805 2.2077841 4.207757 -3.1005995 -13.79331 0 545300 -13.793341 -13.793341 -0.010808996 -0.030445084 0.04501464 -0.046996546 -13.793341 0 545400 -13.793342 -13.793342 0.010146875 0.023103835 0.023855769 -0.016518979 -13.793342 0 545500 -13.793342 -13.793342 0.028408199 0.063863853 -0.0086944195 0.030055165 -13.793342 0 545600 -13.793342 -13.793342 0.030962941 0.034605701 0.032990173 0.02529295 -13.793342 0 545700 -13.793342 -13.793342 -0.00088903712 0.0017014611 0.0016402789 -0.0060088513 -13.793342 0 545800 -13.793342 -13.793342 -0.0012337944 -0.0034508738 -0.0039583407 0.0037078313 -13.793342 0 545900 -13.793342 -13.793342 -0.0019391682 -0.0024464051 -0.0024256318 -0.00094546756 -13.793342 0 546000 -13.793342 -13.793342 0.0019494658 0.0028004595 0.002768289 0.00027964908 -13.793342 0 546100 -13.793342 -13.793342 -0.00026204215 -0.00031578512 -0.00031643759 -0.00015390374 -13.793342 0 546200 -13.793342 -13.793342 5.9312845e-05 8.8383397e-05 9.2863653e-05 -3.3085166e-06 -13.793342 0 546217 -13.793342 -13.793342 -7.3931748e-07 -1.6775858e-06 -1.534914e-06 9.9454739e-07 -13.793342 0 Loop time of 19.7061 on 1 procs for 1055 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7927116663 -13.7933416553 -13.7933416553 Force two-norm initial, final = 0.106958 3.17524e-08 Force max component initial, final = 0.103817 6.34559e-09 Final line search alpha, max atom move = 0.5 3.1728e-09 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.207 | 19.207 | 19.207 | 0.0 | 97.47 Neigh | 0.072472 | 0.072472 | 0.072472 | 0.0 | 0.37 Comm | 0.12525 | 0.12525 | 0.12525 | 0.0 | 0.64 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.00 Modify | 0.0021145 | 0.0021145 | 0.0021145 | 0.0 | 0.01 Other | | 0.2984 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137230 ave 137230 max 137230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137230 Ave neighs/atom = 1183.02 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546217 -13.799899 -13.799899 -10.181531 2.9527017 -3.2912809 -30.206015 -13.799899 0 546300 -13.800454 -13.800454 -0.35840295 1.0529633 -0.51043849 -1.6177337 -13.800454 0 546400 -13.800463 -13.800463 0.029875422 0.10182933 -0.027770228 0.01556716 -13.800463 0 546500 -13.800464 -13.800464 0.0149701 -0.020758294 0.051510237 0.014158357 -13.800464 0 546600 -13.800464 -13.800464 -0.00063883012 -0.00033689932 -0.0006331493 -0.00094644176 -13.800464 0 546700 -13.800464 -13.800464 -0.00029283062 0.00071614228 -0.00097672279 -0.00061791135 -13.800464 0 546800 -13.800464 -13.800464 -6.0824711e-07 1.1438314e-07 -6.3344981e-07 -1.3056747e-06 -13.800464 0 546900 -13.800464 -13.800464 -9.2184327e-07 -1.1107915e-06 4.0935067e-07 -2.064089e-06 -13.800464 0 546923 -13.800464 -13.800464 -1.5847949e-09 -1.9942209e-09 -1.157266e-09 -1.6028978e-09 -13.800464 0 Loop time of 13.0178 on 1 procs for 706 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7998994716 -13.8004635795 -13.8004635795 Force two-norm initial, final = 0.100782 3.97838e-10 Force max component initial, final = 0.0977518 9.71886e-11 Final line search alpha, max atom move = 0.5 4.85943e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.681 | 12.681 | 12.681 | 0.0 | 97.41 Neigh | 0.05862 | 0.05862 | 0.05862 | 0.0 | 0.45 Comm | 0.081156 | 0.081156 | 0.081156 | 0.0 | 0.62 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.0013189 | 0.0013189 | 0.0013189 | 0.0 | 0.01 Other | | 0.1955 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137294 ave 137294 max 137294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137294 Ave neighs/atom = 1183.57 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 : 546923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546923 -13.805833 -13.805833 -8.2573922 2.4746649 -2.9370274 -24.309814 -13.805833 0 547000 -13.806188 -13.806188 0.60634714 -0.0041354172 -0.31935133 2.1425282 -13.806188 0 547100 -13.806197 -13.806197 -0.24516791 -0.27849809 -0.10905672 -0.34794891 -13.806197 0 547200 -13.806198 -13.806198 0.0036129484 -0.043655392 0.069067766 -0.014573529 -13.806198 0 547300 -13.806199 -13.806199 0.01455277 0.039408142 0.0085229012 -0.0042727326 -13.806199 0 547400 -13.806199 -13.806199 0.016451953 0.029843183 0.0077871602 0.011725516 -13.806199 0 547500 -13.806199 -13.806199 1.8114172e-05 0.00011082815 -0.00018560886 0.00012912323 -13.806199 0 547600 -13.806199 -13.806199 9.4278024e-05 0.00014300602 0.00025587567 -0.00011604763 -13.806199 0 547634 -13.806199 -13.806199 -3.4812648e-08 3.5695303e-06 1.4481311e-05 -1.8155279e-05 -13.806199 0 Loop time of 13.2846 on 1 procs for 711 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8058333169 -13.8061989854 -13.8061989854 Force two-norm initial, final = 0.0812503 1.04053e-07 Force max component initial, final = 0.078641 5.87354e-08 Final line search alpha, max atom move = 0.5 2.93677e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.916 | 12.916 | 12.916 | 0.0 | 97.22 Neigh | 0.085205 | 0.085205 | 0.085205 | 0.0 | 0.64 Comm | 0.084081 | 0.084081 | 0.084081 | 0.0 | 0.63 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0013344 | 0.0013344 | 0.0013344 | 0.0 | 0.01 Other | | 0.1978 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137342 ave 137342 max 137342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137342 Ave neighs/atom = 1183.98 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 : 547634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547634 -13.809243 -13.809243 -4.632407 1.8329999 -2.0555071 -13.674714 -13.809243 0 547700 -13.809355 -13.809355 -0.033849562 0.0032491365 -0.058970335 -0.045827489 -13.809355 0 547800 -13.809356 -13.809356 0.036985195 0.034496362 0.053632101 0.022827123 -13.809356 0 547900 -13.809356 -13.809356 -0.058787459 -0.14147919 -0.061351708 0.026468525 -13.809356 0 548000 -13.809356 -13.809356 -0.077612281 -0.20683201 0.036646422 -0.06265126 -13.809356 0 548100 -13.809356 -13.809356 0.00045025402 3.2951565e-05 0.00046001894 0.00085779155 -13.809356 0 548200 -13.809356 -13.809356 4.8422583e-05 6.7470787e-05 0.00025078203 -0.00017298507 -13.809356 0 548300 -13.809356 -13.809356 -2.2620381e-06 -1.0973675e-06 -1.1204932e-06 -4.5682535e-06 -13.809356 0 548352 -13.809356 -13.809356 -4.9790096e-10 -1.1095355e-07 -1.9886876e-08 1.2934672e-07 -13.809356 0 Loop time of 13.5093 on 1 procs for 718 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8092434121 -13.8093564814 -13.8093564814 Force two-norm initial, final = 0.0460345 1.93797e-09 Force max component initial, final = 0.044224 4.18326e-10 Final line search alpha, max atom move = 0.5 2.09163e-10 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.188 | 13.188 | 13.188 | 0.0 | 97.62 Neigh | 0.034255 | 0.034255 | 0.034255 | 0.0 | 0.25 Comm | 0.082193 | 0.082193 | 0.082193 | 0.0 | 0.61 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.00142 | 0.00142 | 0.00142 | 0.0 | 0.01 Other | | 0.2027 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137422 ave 137422 max 137422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137422 Ave neighs/atom = 1184.67 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 : 548352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548352 -13.809079 -13.809079 0.423299 0.8736886 -0.74497834 1.1411867 -13.809079 0 548400 -13.80908 -13.80908 -0.0073250862 -0.011214073 -0.019678972 0.0089177861 -13.80908 0 548500 -13.80908 -13.80908 -0.00011217853 0.00049873515 -0.00018402417 -0.00065124657 -13.80908 0 548600 -13.80908 -13.80908 -0.000125928 -9.9743232e-05 -8.4419573e-05 -0.00019362118 -13.80908 0 548615 -13.80908 -13.80908 1.7657419e-05 0.00028999789 0.00032333984 -0.00056036547 -13.80908 0 Loop time of 4.88046 on 1 procs for 263 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 = -13.8090792869 -13.8090800989 -13.8090800989 Force two-norm initial, final = 0.00529275 2.36473e-06 Force max component initial, final = 0.00369002 1.81193e-06 Final line search alpha, max atom move = 1 1.81193e-06 Iterations, force evaluations = 263 525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7765 | 4.7765 | 4.7765 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029308 | 0.029308 | 0.029308 | 0.0 | 0.60 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.00 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.01 Other | | 0.07399 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137382 ave 137382 max 137382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137382 Ave neighs/atom = 1184.33 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548615 -13.805206 -13.805206 5.897029 -0.19468207 0.76581402 17.119955 -13.805206 0 548700 -13.805366 -13.805366 -0.018396903 0.02396215 -0.042522231 -0.036630629 -13.805366 0 548800 -13.805367 -13.805367 -0.012782207 -0.016309945 0.0095195265 -0.031556202 -13.805367 0 548900 -13.805367 -13.805367 -7.9849262e-05 0.0083845577 0.0034643645 -0.01208847 -13.805367 0 549000 -13.805367 -13.805367 -0.00091655645 -2.2699373e-05 -0.00016304026 -0.0025639297 -13.805367 0 549100 -13.805367 -13.805367 -8.8759048e-07 -1.6174483e-06 3.5113471e-06 -4.5566702e-06 -13.805367 0 549200 -13.805367 -13.805367 -3.6536849e-09 -1.1218519e-09 -3.4511415e-09 -6.3880612e-09 -13.805367 0 549300 -13.805367 -13.805367 -3.1018609e-12 3.8058863e-11 -1.4489851e-11 -3.2874595e-11 -13.805367 0 549349 -13.805367 -13.805367 1.9104107e-10 6.2965756e-11 1.0323411e-10 4.0692336e-10 -13.805367 0 Loop time of 13.6133 on 1 procs for 734 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8052056479 -13.8053672833 -13.8053672833 Force two-norm initial, final = 0.0566118 1.38039e-12 Force max component initial, final = 0.055358 1.31574e-12 Final line search alpha, max atom move = 1 1.31574e-12 Iterations, force evaluations = 734 1467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.277 | 13.277 | 13.277 | 0.0 | 97.53 Neigh | 0.04586 | 0.04586 | 0.04586 | 0.0 | 0.34 Comm | 0.083877 | 0.083877 | 0.083877 | 0.0 | 0.62 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0013638 | 0.0013638 | 0.0013638 | 0.0 | 0.01 Other | | 0.2053 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137342 ave 137342 max 137342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137342 Ave neighs/atom = 1183.98 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 : 549349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549349 -13.798593 -13.798593 10.283325 -1.3365673 1.957041 30.229503 -13.798593 0 549400 -13.799059 -13.799059 -0.20239258 0.54925479 -2.0886194 0.9321869 -13.799059 0 549500 -13.799073 -13.799073 0.14718655 0.16566976 0.2945745 -0.018684603 -13.799073 0 549600 -13.799073 -13.799073 -0.0016955991 0.027348489 -0.0019832519 -0.030452035 -13.799073 0 549700 -13.799073 -13.799073 -0.0010530487 -0.00077329243 -0.001724596 -0.00066125774 -13.799073 0 549776 -13.799073 -13.799073 9.4851247e-06 -0.00014383581 -3.7248852e-05 0.00020954003 -13.799073 0 Loop time of 8.10041 on 1 procs for 427 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.798592634 -13.7990727035 -13.7990727035 Force two-norm initial, final = 0.100157 9.91791e-07 Force max component initial, final = 0.0977664 6.77633e-07 Final line search alpha, max atom move = 0.5 3.38816e-07 Iterations, force evaluations = 427 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8693 | 7.8693 | 7.8693 | 0.0 | 97.15 Neigh | 0.054225 | 0.054225 | 0.054225 | 0.0 | 0.67 Comm | 0.052379 | 0.052379 | 0.052379 | 0.0 | 0.65 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.01 Other | | 0.1235 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137318 ave 137318 max 137318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137318 Ave neighs/atom = 1183.78 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 : 549776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549776 -13.790661 -13.790661 12.891625 -2.2854172 2.7186868 38.241605 -13.790661 0 549800 -13.791332 -13.791332 0.2796598 -1.3740546 -0.93645499 3.149489 -13.791332 0 549900 -13.791395 -13.791395 -0.24379131 -0.40494148 -0.28221633 -0.044216117 -13.791395 0 550000 -13.791396 -13.791396 0.018228749 0.14013579 -0.14757414 0.062124591 -13.791396 0 550100 -13.791396 -13.791396 0.011563347 0.021115187 0.0070579529 0.0065169016 -13.791396 0 550200 -13.791396 -13.791396 -0.00093764383 -0.0010581684 -0.0013640755 -0.00039068759 -13.791396 0 550300 -13.791396 -13.791396 -0.00045455306 -0.0012546225 -0.00050009859 0.00039106189 -13.791396 0 550400 -13.791396 -13.791396 -8.3534179e-06 -3.9828232e-06 -0.00014111664 0.00012003921 -13.791396 0 550500 -13.791396 -13.791396 -1.3775861e-05 -1.3776769e-05 -4.9027004e-06 -2.2648115e-05 -13.791396 0 550600 -13.791396 -13.791396 -7.8041921e-07 -1.228349e-06 -1.6541925e-07 -9.4748935e-07 -13.791396 0 550694 -13.791396 -13.791396 -4.9960774e-08 1.7729248e-08 -1.5667348e-07 -1.0938094e-08 -13.791396 0 Loop time of 16.9928 on 1 procs for 918 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 = -13.7906608603 -13.7913960006 -13.7913960006 Force two-norm initial, final = 0.126836 5.77125e-10 Force max component initial, final = 0.123719 5.07041e-10 Final line search alpha, max atom move = 1 5.07041e-10 Iterations, force evaluations = 918 1833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.554 | 16.554 | 16.554 | 0.0 | 97.42 Neigh | 0.071932 | 0.071932 | 0.071932 | 0.0 | 0.42 Comm | 0.10728 | 0.10728 | 0.10728 | 0.0 | 0.63 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.0017738 | 0.0017738 | 0.0017738 | 0.0 | 0.01 Other | | 0.2577 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137230 ave 137230 max 137230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137230 Ave neighs/atom = 1183.02 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 : 550694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550694 -13.782563 -13.782563 13.668919 -2.9568027 2.9840568 40.979502 -13.782563 0 550700 -13.783116 -13.783116 -8.103966 -13.670707 -11.226793 0.58560096 -13.783116 0 550800 -13.783382 -13.783382 -0.09821909 0.086343162 -0.089523906 -0.29147652 -13.783382 0 550900 -13.783384 -13.783384 -0.020387199 -0.11220776 0.16649759 -0.11545142 -13.783384 0 551000 -13.783384 -13.783384 0.089543334 0.17823214 0.045817842 0.04458002 -13.783384 0 551100 -13.783384 -13.783384 0.0053200219 0.0023143619 0.01539312 -0.0017474159 -13.783384 0 551200 -13.783384 -13.783384 0.0063913569 -0.00046169959 0.0078693175 0.011766453 -13.783384 0 551300 -13.783384 -13.783384 -0.00072143306 0.0041691903 -0.00095864159 -0.0053748478 -13.783384 0 551400 -13.783384 -13.783384 -0.016291788 -0.016996462 -0.019334122 -0.01254478 -13.783384 0 551500 -13.783384 -13.783384 -0.0027987182 -0.0021349924 -0.00068455566 -0.0055766066 -13.783384 0 551600 -13.783384 -13.783384 -0.0011519357 -0.0016264968 -0.001475573 -0.0003537374 -13.783384 0 551700 -13.783384 -13.783384 0.00042842429 0.00011189341 8.7076099e-05 0.0010863034 -13.783384 0 551787 -13.783384 -13.783384 4.6747445e-05 0.00010527536 -3.2454913e-05 6.7421885e-05 -13.783384 0 Loop time of 20.2881 on 1 procs for 1093 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7825628248 -13.7833844459 -13.7833844459 Force two-norm initial, final = 0.136031 7.26251e-07 Force max component initial, final = 0.132631 3.4092e-07 Final line search alpha, max atom move = 0.5 1.7046e-07 Iterations, force evaluations = 1093 2183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.779 | 19.779 | 19.779 | 0.0 | 97.49 Neigh | 0.0739 | 0.0739 | 0.0739 | 0.0 | 0.36 Comm | 0.12552 | 0.12552 | 0.12552 | 0.0 | 0.62 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.00 Modify | 0.0020132 | 0.0020132 | 0.0020132 | 0.0 | 0.01 Other | | 0.3076 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137124 ave 137124 max 137124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137124 Ave neighs/atom = 1182.1 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 : 551787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551787 -13.779375 -13.779375 6.3247502 1.4447679 -1.4138606 18.943343 -13.779375 0 551800 -13.779522 -13.779522 -0.066671536 0.4041925 -0.26015104 -0.34405607 -13.779522 0 551900 -13.779556 -13.779556 -0.3330639 -0.57745712 -0.11976073 -0.30197383 -13.779556 0 552000 -13.779558 -13.779558 0.10918777 0.015787537 0.10431606 0.20745971 -13.779558 0 552100 -13.779558 -13.779558 -0.11086404 -0.26695978 0.033036408 -0.098668762 -13.779558 0 552200 -13.779559 -13.779559 -0.0088775329 -0.022467641 0.0013779308 -0.0055428887 -13.779559 0 552300 -13.779559 -13.779559 -0.0051545982 -0.014847496 -0.0006719078 5.5608853e-05 -13.779559 0 552400 -13.779559 -13.779559 -0.0013676945 -0.0026255357 -0.00016538055 -0.0013121672 -13.779559 0 552493 -13.779559 -13.779559 -4.8584987e-09 -2.2840904e-06 -2.1464564e-06 4.4159714e-06 -13.779559 0 Loop time of 13.2997 on 1 procs for 706 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7793748637 -13.779558713 -13.779558713 Force two-norm initial, final = 0.0629034 3.6822e-08 Force max component initial, final = 0.0613377 1.42984e-08 Final line search alpha, max atom move = 0.5 7.1492e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.969 | 12.969 | 12.969 | 0.0 | 97.51 Neigh | 0.043445 | 0.043445 | 0.043445 | 0.0 | 0.33 Comm | 0.082984 | 0.082984 | 0.082984 | 0.0 | 0.62 Output | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.00 Modify | 0.0014012 | 0.0014012 | 0.0014012 | 0.0 | 0.01 Other | | 0.2026 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137100 ave 137100 max 137100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137100 Ave neighs/atom = 1181.9 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 : 552493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552493 -13.771001 -13.771001 13.445722 -2.938165 2.3222778 40.953054 -13.771001 0 552500 -13.771547 -13.771547 1.001002 -0.91353141 -0.22932674 4.1458641 -13.771547 0 552600 -13.771791 -13.771791 0.045758922 1.5300743 -0.69275333 -0.7000442 -13.771791 0 552700 -13.771796 -13.771796 -0.13643795 -0.16713393 -0.3114519 0.069271991 -13.771796 0 552800 -13.771803 -13.771803 -0.033631095 -0.037988089 -0.02680631 -0.036098884 -13.771803 0 552900 -13.771804 -13.771804 -0.0096638753 -0.0036270163 0.0099412435 -0.035305853 -13.771804 0 553000 -13.771804 -13.771804 -0.0013909613 -0.0012537574 0.0038309278 -0.0067500543 -13.771804 0 553100 -13.771804 -13.771804 -0.00023766252 0.00029540246 0.0010568749 -0.002065265 -13.771804 0 553200 -13.771804 -13.771804 0.00049328346 0.00049981174 0.00048747194 0.00049256669 -13.771804 0 553300 -13.771804 -13.771804 0.00026384004 0.00071671275 0.00028700927 -0.00021220189 -13.771804 0 553400 -13.771804 -13.771804 0.00024741457 0.00062973469 0.00017268599 -6.0176969e-05 -13.771804 0 553500 -13.771804 -13.771804 5.0238099e-05 -3.1570442e-05 0.00023421829 -5.1933546e-05 -13.771804 0 553600 -13.771804 -13.771804 0.00012530664 8.6541565e-05 0.0002743204 1.5057948e-05 -13.771804 0 553617 -13.771804 -13.771804 -7.1472469e-06 -0.00030744868 0.00019455423 9.1452716e-05 -13.771804 0 Loop time of 20.8311 on 1 procs for 1124 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 = -13.7710014414 -13.7718037161 -13.7718037161 Force two-norm initial, final = 0.135804 1.21891e-06 Force max component initial, final = 0.132633 9.96277e-07 Final line search alpha, max atom move = 1 9.96277e-07 Iterations, force evaluations = 1124 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.312 | 20.312 | 20.312 | 0.0 | 97.51 Neigh | 0.0678 | 0.0678 | 0.0678 | 0.0 | 0.33 Comm | 0.13041 | 0.13041 | 0.13041 | 0.0 | 0.63 Output | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.00 Modify | 0.0022252 | 0.0022252 | 0.0022252 | 0.0 | 0.01 Other | | 0.3179 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137004 ave 137004 max 137004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137004 Ave neighs/atom = 1181.07 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 : 553617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553617 -13.76429 -13.76429 11.975436 -3.0169307 2.1123393 36.830899 -13.76429 0 553700 -13.764927 -13.764927 0.17918899 0.14440931 0.14419284 0.24896481 -13.764927 0 553800 -13.764935 -13.764935 -0.033361465 -0.12304675 -0.0086270254 0.031589379 -13.764935 0 553900 -13.764935 -13.764935 0.0093557449 0.048784955 -0.011929949 -0.0087877711 -13.764935 0 554000 -13.764935 -13.764935 -0.0094455517 0.0064961595 -0.018270214 -0.0165626 -13.764935 0 554100 -13.764935 -13.764935 0.0023994249 0.0083013708 -0.016420556 0.01531746 -13.764935 0 554200 -13.764935 -13.764935 0.011837725 0.0012792046 0.024974088 0.0092598838 -13.764935 0 554300 -13.764935 -13.764935 -0.010545544 -0.016503144 -0.0044546488 -0.01067884 -13.764935 0 554400 -13.764935 -13.764935 1.0328984e-05 -6.280938e-05 3.5408228e-05 5.8388105e-05 -13.764935 0 554500 -13.764935 -13.764935 -8.0567908e-07 1.8027811e-07 1.9754979e-06 -4.5728133e-06 -13.764935 0 554579 -13.764935 -13.764935 -1.0020429e-07 -2.080417e-07 9.4541625e-08 -1.8711281e-07 -13.764935 0 Loop time of 17.8672 on 1 procs for 962 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 = -13.7642900452 -13.7649351693 -13.7649351693 Force two-norm initial, final = 0.122221 1.78096e-09 Force max component initial, final = 0.119338 6.74422e-10 Final line search alpha, max atom move = 1 6.74422e-10 Iterations, force evaluations = 962 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.443 | 17.443 | 17.443 | 0.0 | 97.63 Neigh | 0.043322 | 0.043322 | 0.043322 | 0.0 | 0.24 Comm | 0.10862 | 0.10862 | 0.10862 | 0.0 | 0.61 Output | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.00 Modify | 0.0018919 | 0.0018919 | 0.0018919 | 0.0 | 0.01 Other | | 0.2697 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136917 ave 136917 max 136917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136917 Ave neighs/atom = 1180.32 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 : 554579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554579 -13.758627 -13.758627 10.150351 -2.8736997 1.7837093 31.541043 -13.758627 0 554600 -13.759053 -13.759053 -2.4286534 -2.0132527 -2.1384676 -3.1342399 -13.759053 0 554700 -13.759102 -13.759102 0.1723769 0.54027118 0.23326915 -0.25640962 -13.759102 0 554800 -13.759102 -13.759102 -0.002411455 0.037909666 -0.036047591 -0.0090964401 -13.759102 0 554900 -13.759102 -13.759102 0.010698057 0.010192762 -0.063663803 0.085565212 -13.759102 0 555000 -13.759102 -13.759102 0.0028353787 0.002372755 0.0027993303 0.0033340507 -13.759102 0 555100 -13.759102 -13.759102 0.00041783135 -0.0010741599 0.0020954153 0.00023223869 -13.759102 0 555200 -13.759102 -13.759102 0.0051237981 0.0053756131 0.0070376582 0.0029581231 -13.759102 0 555295 -13.759102 -13.759102 -1.1579043e-05 -8.7251353e-05 6.7223659e-05 -1.4709437e-05 -13.759102 0 Loop time of 13.12 on 1 procs for 716 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7586267923 -13.759102126 -13.759102126 Force two-norm initial, final = 0.104746 4.50238e-07 Force max component initial, final = 0.102241 2.82948e-07 Final line search alpha, max atom move = 0.5 1.41474e-07 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.783 | 12.783 | 12.783 | 0.0 | 97.43 Neigh | 0.053261 | 0.053261 | 0.053261 | 0.0 | 0.41 Comm | 0.08288 | 0.08288 | 0.08288 | 0.0 | 0.63 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.0014336 | 0.0014336 | 0.0014336 | 0.0 | 0.01 Other | | 0.1995 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136893 ave 136893 max 136893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136893 Ave neighs/atom = 1180.11 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 : 555295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555295 -13.754033 -13.754033 8.2769098 -2.4889597 1.4651666 25.854522 -13.754033 0 555300 -13.754203 -13.754203 -31.188307 -37.253957 -36.452764 -19.858199 -13.754203 0 555400 -13.754351 -13.754351 -0.078624043 -0.11311382 -0.11184465 -0.010913656 -13.754351 0 555500 -13.754352 -13.754352 0.0014765743 0.11778076 0.0028420566 -0.11619309 -13.754352 0 555600 -13.754353 -13.754353 -0.028889128 -0.072605576 -0.0803948 0.066332994 -13.754353 0 555700 -13.754354 -13.754354 0.014545014 0.012410778 0.026816586 0.0044076787 -13.754354 0 555800 -13.754354 -13.754354 0.00079938959 0.0018846615 0.0050624826 -0.0045489754 -13.754354 0 555900 -13.754354 -13.754354 5.3688538e-05 7.787908e-05 -6.5732028e-05 0.00014891856 -13.754354 0 556000 -13.754354 -13.754354 1.4617451e-08 -7.5119033e-07 4.9478329e-07 3.0025939e-07 -13.754354 0 556001 -13.754354 -13.754354 1.4617451e-08 -7.5119033e-07 4.9478329e-07 3.0025939e-07 -13.754354 0 Loop time of 13.0401 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.75403334 -13.7543542481 -13.7543542481 Force two-norm initial, final = 0.0858975 3.74417e-08 Force max component initial, final = 0.0838392 8.00593e-09 Final line search alpha, max atom move = 0.5 4.00297e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.721 | 12.721 | 12.721 | 0.0 | 97.56 Neigh | 0.042997 | 0.042997 | 0.042997 | 0.0 | 0.33 Comm | 0.0782 | 0.0782 | 0.0782 | 0.0 | 0.60 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.00 Modify | 0.0012515 | 0.0012515 | 0.0012515 | 0.0 | 0.01 Other | | 0.1959 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136837 ave 136837 max 136837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136837 Ave neighs/atom = 1179.63 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 : 556001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556001 -13.750499 -13.750499 6.3508093 -2.0247434 1.1290213 19.94815 -13.750499 0 556100 -13.750691 -13.750691 -0.1803881 -0.26546684 -0.25105043 -0.024647043 -13.750691 0 556200 -13.750692 -13.750692 -0.022708335 -0.035321908 -0.035228703 0.0024256065 -13.750692 0 556300 -13.750692 -13.750692 -0.064018267 -0.08728782 -0.091770181 -0.012996798 -13.750692 0 556400 -13.750692 -13.750692 -0.0030383261 0.0014278021 -0.011716779 0.0011739985 -13.750692 0 556500 -13.750692 -13.750692 -0.00037525451 -0.00010707875 -0.00049066515 -0.00052801965 -13.750692 0 556600 -13.750692 -13.750692 -0.00020318917 -0.00018932621 -0.0002356347 -0.0001846066 -13.750692 0 556700 -13.750692 -13.750692 -8.6031123e-06 -7.0539045e-06 -9.6755402e-06 -9.0798923e-06 -13.750692 0 556711 -13.750692 -13.750692 2.0725771e-07 3.4276543e-07 3.1266958e-07 -3.3661873e-08 -13.750692 0 Loop time of 13.1308 on 1 procs for 710 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7504987263 -13.7506922073 -13.7506922073 Force two-norm initial, final = 0.0663108 1.98578e-08 Force max component initial, final = 0.0647066 4.16822e-09 Final line search alpha, max atom move = 0.5 2.08411e-09 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.812 | 12.812 | 12.812 | 0.0 | 97.57 Neigh | 0.035673 | 0.035673 | 0.035673 | 0.0 | 0.27 Comm | 0.082145 | 0.082145 | 0.082145 | 0.0 | 0.63 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.0014741 | 0.0014741 | 0.0014741 | 0.0 | 0.01 Other | | 0.1993 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136861 ave 136861 max 136861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136861 Ave neighs/atom = 1179.84 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 : 556711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556711 -13.748 -13.748 4.4676222 -1.4846011 0.80172738 14.08574 -13.748 0 556800 -13.748097 -13.748097 -0.052204768 -0.29199987 0.23603662 -0.10065106 -13.748097 0 556900 -13.748098 -13.748098 -0.088347836 -0.065855431 -0.027586417 -0.17160166 -13.748098 0 557000 -13.748098 -13.748098 -0.0040438257 0.035352195 -0.011441568 -0.036042104 -13.748098 0 557100 -13.748098 -13.748098 0.0077724613 0.0077723605 -0.00035710978 0.015902133 -13.748098 0 557200 -13.748098 -13.748098 0.0061799392 0.015874735 -0.0060608812 0.0087259637 -13.748098 0 557300 -13.748098 -13.748098 0.00052142502 0.00022453517 7.7424653e-05 0.0012623152 -13.748098 0 557400 -13.748098 -13.748098 0.00024342494 0.00016891253 -0.00013859803 0.00069996031 -13.748098 0 557500 -13.748098 -13.748098 -6.9581349e-05 3.8859214e-06 -2.4936452e-05 -0.00018769352 -13.748098 0 557600 -13.748098 -13.748098 1.1716912e-05 -8.7892051e-07 -3.5506904e-06 3.9580346e-05 -13.748098 0 557700 -13.748098 -13.748098 -2.1063088e-06 7.286568e-07 3.8888228e-06 -1.0936406e-05 -13.748098 0 557800 -13.748098 -13.748098 2.7862165e-05 3.8936259e-05 1.5289513e-05 2.9360722e-05 -13.748098 0 557900 -13.748098 -13.748098 -1.7415425e-06 -4.6201891e-06 2.2008059e-06 -2.8052443e-06 -13.748098 0 558000 -13.748098 -13.748098 -4.8285233e-09 1.1430281e-07 -2.7861062e-07 1.4982224e-07 -13.748098 0 558100 -13.748098 -13.748098 3.1677734e-09 2.0088383e-09 1.891865e-08 -1.1424168e-08 -13.748098 0 558129 -13.748098 -13.748098 -2.2175169e-11 -1.8814191e-10 4.8930252e-10 -3.6768611e-10 -13.748098 0 Loop time of 26.1592 on 1 procs for 1418 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7480003435 -13.7480982852 -13.7480982852 Force two-norm initial, final = 0.0468449 2.2382e-11 Force max component initial, final = 0.0457017 5.76713e-12 Final line search alpha, max atom move = 0.5 2.88356e-12 Iterations, force evaluations = 1418 2830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.571 | 25.571 | 25.571 | 0.0 | 97.75 Neigh | 0.022317 | 0.022317 | 0.022317 | 0.0 | 0.09 Comm | 0.16151 | 0.16151 | 0.16151 | 0.0 | 0.62 Output | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.00 Modify | 0.002897 | 0.002897 | 0.002897 | 0.0 | 0.01 Other | | 0.4009 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136893 ave 136893 max 136893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136893 Ave neighs/atom = 1180.11 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 : 558129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558129 -13.746515 -13.746515 2.6447108 -0.90264597 0.48036151 8.3564169 -13.746515 0 558200 -13.746549 -13.746549 -0.089961135 0.08596983 -0.75650012 0.40064689 -13.746549 0 558300 -13.74655 -13.74655 -0.028290186 -0.29855802 0.060034732 0.15365273 -13.74655 0 558400 -13.74655 -13.74655 -0.0047814614 0.0021544467 -0.047109537 0.030610706 -13.74655 0 558500 -13.74655 -13.74655 -0.038724472 -0.024848346 -0.030212414 -0.061112656 -13.74655 0 558600 -13.74655 -13.74655 -0.019562265 -0.01509335 -0.0093611046 -0.034232339 -13.74655 0 558700 -13.74655 -13.74655 -0.00021934778 -0.00014945255 -0.0001021021 -0.00040648871 -13.74655 0 558800 -13.74655 -13.74655 -2.4887364e-06 -1.4152048e-06 -2.0324048e-06 -4.0185996e-06 -13.74655 0 558833 -13.74655 -13.74655 -8.9027853e-07 -1.41906e-06 -1.4786332e-06 2.2685767e-07 -13.74655 0 Loop time of 12.9749 on 1 procs for 704 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7465150596 -13.7465500668 -13.7465500668 Force two-norm initial, final = 0.0278001 8.80553e-09 Force max component initial, final = 0.0271175 4.79879e-09 Final line search alpha, max atom move = 0.5 2.3994e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.677 | 12.677 | 12.677 | 0.0 | 97.70 Neigh | 0.017009 | 0.017009 | 0.017009 | 0.0 | 0.13 Comm | 0.080527 | 0.080527 | 0.080527 | 0.0 | 0.62 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.0013936 | 0.0013936 | 0.0013936 | 0.0 | 0.01 Other | | 0.199 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136845 ave 136845 max 136845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136845 Ave neighs/atom = 1179.7 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 : 558833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558833 -13.746027 -13.746027 0.86482595 -0.30683011 0.14588404 2.7554239 -13.746027 0 558900 -13.746031 -13.746031 -0.035714705 -0.055875717 -0.092094761 0.040826364 -13.746031 0 559000 -13.746031 -13.746031 -0.0028732795 -0.0018551992 -0.0019723945 -0.0047922449 -13.746031 0 559100 -13.746031 -13.746031 -0.010870381 -0.020974949 -0.0077065112 -0.0039296823 -13.746031 0 559200 -13.746031 -13.746031 -0.0037092612 -0.0026037273 -0.0051408037 -0.0033832526 -13.746031 0 559238 -13.746031 -13.746031 -4.6470306e-07 -2.4240662e-05 -1.0309501e-05 3.3156054e-05 -13.746031 0 Loop time of 7.37715 on 1 procs for 405 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.746027143 -13.7460310533 -13.7460310533 Force two-norm initial, final = 0.0091701 3.67835e-07 Force max component initial, final = 0.00894261 1.07607e-07 Final line search alpha, max atom move = 0.5 5.38033e-08 Iterations, force evaluations = 405 803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2106 | 7.2106 | 7.2106 | 0.0 | 97.74 Neigh | 0.007925 | 0.007925 | 0.007925 | 0.0 | 0.11 Comm | 0.046355 | 0.046355 | 0.046355 | 0.0 | 0.63 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.01 Other | | 0.1112 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136771 ave 136771 max 136771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136771 Ave neighs/atom = 1179.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559238 -13.746532 -13.746532 -0.80954129 0.34436513 -0.13961121 -2.6333778 -13.746532 0 559300 -13.746535 -13.746535 -0.056240635 -0.038329379 -0.074043655 -0.05634887 -13.746535 0 559400 -13.746535 -13.746535 -0.0015870651 0.0076229994 -0.008049672 -0.0043345225 -13.746535 0 559500 -13.746535 -13.746535 0.00015219607 0.00015287864 0.0039623251 -0.0036586155 -13.746535 0 559549 -13.746535 -13.746535 0.00055217308 0.00048487842 0.00030055669 0.00087108412 -13.746535 0 Loop time of 5.70324 on 1 procs for 311 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 = -13.7465318096 -13.74653545 -13.74653545 Force two-norm initial, final = 0.00878376 3.85583e-06 Force max component initial, final = 0.00854681 2.82717e-06 Final line search alpha, max atom move = 1 2.82717e-06 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5784 | 5.5784 | 5.5784 | 0.0 | 97.81 Neigh | 0.003967 | 0.003967 | 0.003967 | 0.0 | 0.07 Comm | 0.034529 | 0.034529 | 0.034529 | 0.0 | 0.61 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.01 Other | | 0.08561 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136707 ave 136707 max 136707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136707 Ave neighs/atom = 1178.51 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559549 -13.748036 -13.748036 -2.4952615 0.89386216 -0.46007263 -7.9195741 -13.748036 0 559600 -13.748068 -13.748068 -0.3603978 -0.61672582 -0.075356215 -0.38911135 -13.748068 0 559700 -13.748069 -13.748069 -0.011727987 -0.012238113 -0.010445786 -0.012500064 -13.748069 0 559800 -13.748069 -13.748069 -0.0034055469 -0.0038971796 -0.0010999261 -0.0052195349 -13.748069 0 559900 -13.748069 -13.748069 -0.0007379633 -0.00046938843 -0.0010139064 -0.00073059505 -13.748069 0 560000 -13.748069 -13.748069 3.7356928e-05 -0.00059042135 0.00098063814 -0.000278146 -13.748069 0 560100 -13.748069 -13.748069 0.0004976213 0.00063376717 0.0012958271 -0.00043673041 -13.748069 0 560200 -13.748069 -13.748069 5.8993693e-06 -0.00014660663 1.0831812e-05 0.00015347293 -13.748069 0 560255 -13.748069 -13.748069 -1.4243836e-07 8.0652016e-07 -1.8855296e-06 6.516944e-07 -13.748069 0 Loop time of 13.0075 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7480356085 -13.7480689433 -13.7480689433 Force two-norm initial, final = 0.0263643 3.08715e-07 Force max component initial, final = 0.0257027 7.59713e-08 Final line search alpha, max atom move = 0.5 3.79856e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.711 | 12.711 | 12.711 | 0.0 | 97.72 Neigh | 0.013351 | 0.013351 | 0.013351 | 0.0 | 0.10 Comm | 0.081113 | 0.081113 | 0.081113 | 0.0 | 0.62 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.00 Modify | 0.0014355 | 0.0014355 | 0.0014355 | 0.0 | 0.01 Other | | 0.2007 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136731 ave 136731 max 136731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136731 Ave neighs/atom = 1178.72 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 : 560255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560255 -13.750556 -13.750556 -4.1844201 1.3553828 -0.75889489 -13.149748 -13.750556 0 560300 -13.750645 -13.750645 0.26407765 0.031633591 0.86465032 -0.10405095 -13.750645 0 560400 -13.750648 -13.750648 0.097606086 0.19945161 0.12364426 -0.030277612 -13.750648 0 560500 -13.750649 -13.750649 0.030558117 0.0064019386 0.09268835 -0.0074159383 -13.750649 0 560600 -13.750649 -13.750649 0.075506395 -0.056025856 0.15854871 0.12399633 -13.750649 0 560700 -13.750649 -13.750649 0.0024512586 0.0022149237 0.00162414 0.0035147122 -13.750649 0 560800 -13.750649 -13.750649 0.00010452956 0.00030750633 -0.000557694 0.00056377636 -13.750649 0 560900 -13.750649 -13.750649 -0.00057637624 -0.00036834426 -0.0016020821 0.0002412976 -13.750649 0 560978 -13.750649 -13.750649 -2.9039306e-05 -7.012483e-05 1.2293631e-05 -2.9286718e-05 -13.750649 0 Loop time of 13.5985 on 1 procs for 723 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7505562959 -13.7506489434 -13.7506489434 Force two-norm initial, final = 0.0437191 2.91067e-07 Force max component initial, final = 0.0426725 2.27519e-07 Final line search alpha, max atom move = 0.5 1.1376e-07 Iterations, force evaluations = 723 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.28 | 13.28 | 13.28 | 0.0 | 97.66 Neigh | 0.026239 | 0.026239 | 0.026239 | 0.0 | 0.19 Comm | 0.083719 | 0.083719 | 0.083719 | 0.0 | 0.62 Output | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.00 Modify | 0.0013945 | 0.0013945 | 0.0013945 | 0.0 | 0.01 Other | | 0.2067 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136739 ave 136739 max 136739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136739 Ave neighs/atom = 1178.78 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 : 560978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560978 -13.754116 -13.754116 -5.770972 1.8232641 -1.0234312 -18.112749 -13.754116 0 561000 -13.754279 -13.754279 1.4478076 1.8899628 1.1490928 1.3043673 -13.754279 0 561100 -13.754296 -13.754296 0.0040860583 -0.038003379 0.090520014 -0.040258461 -13.754296 0 561200 -13.754296 -13.754296 -0.039892082 -0.062662489 -0.04594452 -0.011069237 -13.754296 0 561300 -13.754296 -13.754296 0.016963738 0.0071682952 0.0028653201 0.040857598 -13.754296 0 561400 -13.754296 -13.754296 0.0031156222 0.0041893944 0.0018773605 0.0032801117 -13.754296 0 561500 -13.754296 -13.754296 -7.5048588e-05 -9.7692205e-05 -0.0002326659 0.00010521234 -13.754296 0 561600 -13.754296 -13.754296 -1.0691939e-05 0.00011536264 -2.9595324e-05 -0.00011784313 -13.754296 0 561699 -13.754296 -13.754296 1.7466956e-08 3.0164678e-07 -1.4387591e-07 -1.0537e-07 -13.754296 0 Loop time of 13.5613 on 1 procs for 721 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7541163584 -13.7542963888 -13.7542963888 Force two-norm initial, final = 0.0602049 2.27152e-09 Force max component initial, final = 0.0587676 9.78442e-10 Final line search alpha, max atom move = 0.5 4.89221e-10 Iterations, force evaluations = 721 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.225 | 13.225 | 13.225 | 0.0 | 97.52 Neigh | 0.047573 | 0.047573 | 0.047573 | 0.0 | 0.35 Comm | 0.083816 | 0.083816 | 0.083816 | 0.0 | 0.62 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.0014093 | 0.0014093 | 0.0014093 | 0.0 | 0.01 Other | | 0.2033 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136811 ave 136811 max 136811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136811 Ave neighs/atom = 1179.41 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 : 561699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561699 -13.758735 -13.758735 -7.2961459 2.2005389 -1.2701682 -22.818809 -13.758735 0 561700 -13.758748 -13.758748 3.1145666 5.4777801 4.1371495 -0.27122984 -13.758748 0 561800 -13.759022 -13.759022 -0.0082815864 0.96635379 -0.30491516 -0.68628339 -13.759022 0 561900 -13.759026 -13.759026 -0.078278702 -0.21739777 0.22256384 -0.24000218 -13.759026 0 562000 -13.759027 -13.759027 -0.044819 0.10684658 -0.13444426 -0.10685932 -13.759027 0 562100 -13.759029 -13.759029 0.0013817599 -0.0074804163 0.0044795266 0.0071461693 -13.759029 0 562200 -13.759029 -13.759029 0.014673539 0.011498734 0.015936634 0.016585249 -13.759029 0 562300 -13.759029 -13.759029 0.002652375 0.0029987393 0.0040517129 0.00090667271 -13.759029 0 562400 -13.759029 -13.759029 -7.960062e-07 3.6832568e-05 8.4184523e-05 -0.00012340511 -13.759029 0 562410 -13.759029 -13.759029 -6.828305e-07 9.0612141e-06 2.6491389e-05 -3.7601094e-05 -13.759029 0 Loop time of 12.7292 on 1 procs for 711 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7587349462 -13.7590285606 -13.7590285606 Force two-norm initial, final = 0.0758207 2.72523e-07 Force max component initial, final = 0.0740186 1.2197e-07 Final line search alpha, max atom move = 0.5 6.09848e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.392 | 12.392 | 12.392 | 0.0 | 97.35 Neigh | 0.074858 | 0.074858 | 0.074858 | 0.0 | 0.59 Comm | 0.073322 | 0.073322 | 0.073322 | 0.0 | 0.58 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.01 Other | | 0.1878 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136883 ave 136883 max 136883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136883 Ave neighs/atom = 1180.03 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 : 562410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562410 -13.764416 -13.764416 -8.8141194 2.4084919 -1.5368909 -27.313959 -13.764416 0 562500 -13.764827 -13.764827 -0.06346469 -0.1340807 0.84660733 -0.90292069 -13.764827 0 562600 -13.764843 -13.764843 -0.20534295 -0.38821392 0.075553781 -0.3033687 -13.764843 0 562700 -13.764845 -13.764845 -0.1515333 -0.17598429 -0.21100557 -0.067610047 -13.764845 0 562800 -13.764846 -13.764846 -0.0060221351 -0.014958681 0.012486791 -0.015594516 -13.764846 0 562900 -13.764846 -13.764846 0.0012887545 0.00494285 0.0050779677 -0.0061545543 -13.764846 0 562960 -13.764846 -13.764846 -0.00053392509 -0.00026394447 6.6227753e-06 -0.0013444536 -13.764846 0 Loop time of 11.0413 on 1 procs for 550 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7644164379 -13.7648455998 -13.7648455998 Force two-norm initial, final = 0.090686 6.83691e-06 Force max component initial, final = 0.0885724 4.35979e-06 Final line search alpha, max atom move = 1 4.35979e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.729 | 10.729 | 10.729 | 0.0 | 97.17 Neigh | 0.087451 | 0.087451 | 0.087451 | 0.0 | 0.79 Comm | 0.06138 | 0.06138 | 0.06138 | 0.0 | 0.56 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.01 Other | | 0.1623 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136947 ave 136947 max 136947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136947 Ave neighs/atom = 1180.58 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 : 562960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562960 -13.771125 -13.771125 -10.213244 2.4541084 -1.7941909 -31.299649 -13.771125 0 563000 -13.771656 -13.771656 3.2142594 1.006215 5.1038527 3.5327104 -13.771656 0 563100 -13.771699 -13.771699 -0.005188583 -0.10658786 0.03131664 0.059705474 -13.771699 0 563200 -13.771699 -13.771699 0.0031463325 -0.022010222 0.022973197 0.0084760225 -13.771699 0 563300 -13.771699 -13.771699 0.0082642145 0.016752239 -0.0020801618 0.010120566 -13.771699 0 563400 -13.771699 -13.771699 1.3498442e-05 0.0013705802 0.0038604143 -0.0051904991 -13.771699 0 563500 -13.771699 -13.771699 0.00041821991 0.00064024257 0.00029180587 0.0003226113 -13.771699 0 563600 -13.771699 -13.771699 2.381975e-06 3.1390534e-06 5.4325584e-07 3.4636158e-06 -13.771699 0 563700 -13.771699 -13.771699 -2.7679824e-09 -6.4525373e-07 3.7638281e-07 2.6056696e-07 -13.771699 0 563800 -13.771699 -13.771699 7.6156506e-08 6.1299007e-08 6.9780482e-08 9.7390028e-08 -13.771699 0 563900 -13.771699 -13.771699 -1.786759e-09 -1.7452559e-09 6.0413181e-10 -4.2191527e-09 -13.771699 0 563943 -13.771699 -13.771699 1.820858e-09 2.7971433e-09 2.6631269e-09 2.3038082e-12 -13.771699 0 Loop time of 19.372 on 1 procs for 983 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7711246052 -13.7716994442 -13.7716994442 Force two-norm initial, final = 0.103836 1.25667e-11 Force max component initial, final = 0.101459 9.0626e-12 Final line search alpha, max atom move = 1 9.0626e-12 Iterations, force evaluations = 983 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.903 | 18.903 | 18.903 | 0.0 | 97.58 Neigh | 0.079974 | 0.079974 | 0.079974 | 0.0 | 0.41 Comm | 0.10467 | 0.10467 | 0.10467 | 0.0 | 0.54 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.0013752 | 0.0013752 | 0.0013752 | 0.0 | 0.01 Other | | 0.2827 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137010 ave 137010 max 137010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137010 Ave neighs/atom = 1181.12 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563943 -13.778735 -13.778735 -11.273747 2.3806507 -1.9080369 -34.293854 -13.778735 0 564000 -13.779403 -13.779403 -1.3720346 -2.3181331 -3.6900729 1.8921021 -13.779403 0 564100 -13.779442 -13.779442 -0.31158904 -0.40976044 -0.13022702 -0.39477966 -13.779442 0 564200 -13.779442 -13.779442 -0.001903692 -0.003005599 -0.0021099231 -0.00059555399 -13.779442 0 564298 -13.779442 -13.779442 -4.5667748e-07 -8.4844255e-07 3.0795872e-07 -8.2954862e-07 -13.779442 0 Loop time of 6.77749 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7787350526 -13.7794423633 -13.7794423633 Force two-norm initial, final = 0.113691 2.16331e-07 Force max component initial, final = 0.111118 5.86972e-08 Final line search alpha, max atom move = 0.5 2.93486e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5431 | 6.5431 | 6.5431 | 0.0 | 96.54 Neigh | 0.095378 | 0.095378 | 0.095378 | 0.0 | 1.41 Comm | 0.040418 | 0.040418 | 0.040418 | 0.0 | 0.60 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.01 Other | | 0.09807 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137056 ave 137056 max 137056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137056 Ave neighs/atom = 1181.52 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564298 -13.786962 -13.786962 -11.889172 2.0809277 -1.9355081 -35.812936 -13.786962 0 564300 -13.787 -13.787 -3.5636874 -4.8304535 -4.8488475 -1.0117612 -13.787 0 564400 -13.787747 -13.787747 0.51700136 0.97444771 -0.13481822 0.71137458 -13.787747 0 564500 -13.78775 -13.78775 0.012899996 -0.11609921 0.14480847 0.0099907306 -13.78775 0 564600 -13.78775 -13.78775 0.044294097 0.078247895 0.0034111108 0.051223285 -13.78775 0 564700 -13.787751 -13.787751 0.0064418979 -0.020754801 0.007462119 0.032618376 -13.787751 0 564800 -13.787751 -13.787751 -0.011018443 -0.011914871 -0.017272893 -0.0038675634 -13.787751 0 564900 -13.787751 -13.787751 0.0021965505 0.0034896052 0.0022176259 0.00088242025 -13.787751 0 565000 -13.787751 -13.787751 -6.8576634e-05 -5.2235705e-05 -9.7623981e-05 -5.5870217e-05 -13.787751 0 565004 -13.787751 -13.787751 1.6648965e-07 9.1282136e-07 -9.9262887e-07 5.7927645e-07 -13.787751 0 Loop time of 13.1545 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7869624496 -13.7877507378 -13.7877507378 Force two-norm initial, final = 0.118639 3.40831e-07 Force max component initial, final = 0.115987 6.94789e-08 Final line search alpha, max atom move = 0.5 3.47394e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.828 | 12.828 | 12.828 | 0.0 | 97.52 Neigh | 0.059189 | 0.059189 | 0.059189 | 0.0 | 0.45 Comm | 0.072283 | 0.072283 | 0.072283 | 0.0 | 0.55 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.01 Other | | 0.1939 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137166 ave 137166 max 137166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137166 Ave neighs/atom = 1182.47 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 : 565004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565004 -13.795266 -13.795266 -11.798361 1.4304118 -1.7433672 -35.082128 -13.795266 0 565100 -13.796029 -13.796029 0.25225597 0.18325002 -0.15297915 0.72649705 -13.796029 0 565200 -13.79603 -13.79603 0.19610195 0.025896896 0.39909981 0.16330915 -13.79603 0 565300 -13.79603 -13.79603 0.0073744299 0.027720747 -0.013781257 0.0081837994 -13.79603 0 565400 -13.79603 -13.79603 0.0010196363 0.001665466 0.00053919114 0.00085425174 -13.79603 0 565500 -13.79603 -13.79603 -0.00025825781 0.00040664577 -0.0016826599 0.00050124068 -13.79603 0 565600 -13.79603 -13.79603 -0.00013261062 -0.00026521928 0.00052287238 -0.00065548495 -13.79603 0 565700 -13.79603 -13.79603 0.00046999755 0.00026601634 6.0159321e-05 0.001083817 -13.79603 0 565800 -13.79603 -13.79603 -4.1358976e-05 -9.090251e-05 -4.439995e-05 1.1225534e-05 -13.79603 0 565900 -13.79603 -13.79603 2.5709538e-05 -5.3712044e-06 9.3799764e-05 -1.1299945e-05 -13.79603 0 566000 -13.79603 -13.79603 -5.224907e-06 -1.6910058e-05 -5.4999806e-06 6.7353175e-06 -13.79603 0 566073 -13.79603 -13.79603 1.4624908e-09 -2.856414e-08 -1.7802366e-07 2.1097527e-07 -13.79603 0 Loop time of 20.1649 on 1 procs for 1069 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7952663359 -13.7960302301 -13.7960302301 Force two-norm initial, final = 0.116089 3.45787e-09 Force max component initial, final = 0.113567 9.8437e-10 Final line search alpha, max atom move = 0.5 4.92185e-10 Iterations, force evaluations = 1069 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.666 | 19.666 | 19.666 | 0.0 | 97.53 Neigh | 0.089875 | 0.089875 | 0.089875 | 0.0 | 0.45 Comm | 0.11082 | 0.11082 | 0.11082 | 0.0 | 0.55 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.0013554 | 0.0013554 | 0.0013554 | 0.0 | 0.01 Other | | 0.2964 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137278 ave 137278 max 137278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137278 Ave neighs/atom = 1183.43 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566073 -13.802754 -13.802754 -10.442993 0.53139391 -1.1989125 -30.661459 -13.802754 0 566100 -13.803291 -13.803291 0.7018165 -3.0802131 -4.5407489 9.7264115 -13.803291 0 566200 -13.803335 -13.803335 -0.07478145 -0.25080188 0.23368805 -0.20723052 -13.803335 0 566300 -13.803338 -13.803338 0.019467531 -0.046643966 0.0030473495 0.10199921 -13.803338 0 566400 -13.80334 -13.80334 -0.15229571 -0.10964847 -0.24157108 -0.10566758 -13.80334 0 566500 -13.80334 -13.80334 0.00036426958 -0.0046486314 -0.00024772133 0.0059891615 -13.80334 0 566600 -13.80334 -13.80334 0.00070323573 0.00088927373 0.00048995681 0.00073047663 -13.80334 0 566700 -13.80334 -13.80334 2.9664452e-05 0.00010820281 2.7975346e-05 -4.7184798e-05 -13.80334 0 566800 -13.80334 -13.80334 -3.5680369e-06 5.5663968e-06 1.3425949e-05 -2.9696456e-05 -13.80334 0 566900 -13.80334 -13.80334 3.2357192e-06 6.0658739e-06 -2.6715759e-06 6.3128597e-06 -13.80334 0 567000 -13.80334 -13.80334 -2.4991498e-06 1.2989107e-06 -5.5849406e-06 -3.2114193e-06 -13.80334 0 567100 -13.80334 -13.80334 3.1934255e-07 7.4525316e-07 -1.3733244e-07 3.5010691e-07 -13.80334 0 567136 -13.80334 -13.80334 -1.5802024e-08 -1.5427867e-08 -1.4791094e-08 -1.7187111e-08 -13.80334 0 Loop time of 20.109 on 1 procs for 1063 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8027535802 -13.8033404005 -13.8033404005 Force two-norm initial, final = 0.101358 3.10141e-10 Force max component initial, final = 0.0992115 6.8205e-11 Final line search alpha, max atom move = 0.5 3.41025e-11 Iterations, force evaluations = 1063 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.601 | 19.601 | 19.601 | 0.0 | 97.47 Neigh | 0.10821 | 0.10821 | 0.10821 | 0.0 | 0.54 Comm | 0.10883 | 0.10883 | 0.10883 | 0.0 | 0.54 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.0013885 | 0.0013885 | 0.0013885 | 0.0 | 0.01 Other | | 0.2895 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137366 ave 137366 max 137366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137366 Ave neighs/atom = 1184.19 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 : 567136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567136 -13.808194 -13.808194 -7.4927073 -0.55777681 -0.21097088 -21.709374 -13.808194 0 567200 -13.808476 -13.808476 -0.099787687 -0.006978518 -0.34492692 0.05254238 -13.808476 0 567300 -13.808484 -13.808484 -0.05359154 0.058296296 -0.20395547 -0.015115442 -13.808484 0 567400 -13.808484 -13.808484 -0.013104338 -0.00099805791 -0.030000401 -0.0083145547 -13.808484 0 567500 -13.808484 -13.808484 -0.0037522925 -0.00043306925 0.0012509217 -0.01207473 -13.808484 0 567597 -13.808484 -13.808484 1.1756071e-05 -2.9188709e-05 -3.1874313e-05 9.6331236e-05 -13.808484 0 Loop time of 8.7298 on 1 procs for 461 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8081941045 -13.8084840598 -13.8084840598 Force two-norm initial, final = 0.071731 5.6982e-07 Force max component initial, final = 0.0702184 3.116e-07 Final line search alpha, max atom move = 0.5 1.558e-07 Iterations, force evaluations = 461 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4937 | 8.4937 | 8.4937 | 0.0 | 97.30 Neigh | 0.059798 | 0.059798 | 0.059798 | 0.0 | 0.68 Comm | 0.048616 | 0.048616 | 0.048616 | 0.0 | 0.56 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.01 Other | | 0.1269 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137326 ave 137326 max 137326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137326 Ave neighs/atom = 1183.84 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 : 567597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567597 -13.810368 -13.810368 -2.9163856 -1.7207225 1.178141 -8.2065753 -13.810368 0 567600 -13.810371 -13.810371 1.3519868 1.492117 -2.2422321 4.8060754 -13.810371 0 567700 -13.810409 -13.810409 -0.0030918663 0.038737112 0.093718664 -0.14173138 -13.810409 0 567800 -13.810409 -13.810409 -0.019309488 -0.0059102569 -0.023023347 -0.028994859 -13.810409 0 567900 -13.810409 -13.810409 -0.013792119 -0.013728273 -0.011386469 -0.016261616 -13.810409 0 568000 -13.810409 -13.810409 -0.0015362461 -0.0025748766 0.00024228487 -0.0022761464 -13.810409 0 568100 -13.810409 -13.810409 3.1165956e-06 9.5995908e-06 -4.7951762e-06 4.5453721e-06 -13.810409 0 568200 -13.810409 -13.810409 -3.0550895e-06 -6.435798e-06 1.0303751e-06 -3.7598458e-06 -13.810409 0 568300 -13.810409 -13.810409 -6.9906787e-10 -1.1181624e-09 -1.2183523e-09 2.3931104e-10 -13.810409 0 568362 -13.810409 -13.810409 -1.6410906e-09 7.8253178e-09 -1.334279e-08 5.9420048e-10 -13.810409 0 Loop time of 15.3023 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 = -13.8103683817 -13.8104087621 -13.8104087621 Force two-norm initial, final = 0.0279388 5.05903e-11 Force max component initial, final = 0.026537 4.31404e-11 Final line search alpha, max atom move = 1 4.31404e-11 Iterations, force evaluations = 765 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.98 | 14.98 | 14.98 | 0.0 | 97.89 Neigh | 0.018258 | 0.018258 | 0.018258 | 0.0 | 0.12 Comm | 0.078741 | 0.078741 | 0.078741 | 0.0 | 0.51 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.0012124 | 0.0012124 | 0.0012124 | 0.0 | 0.01 Other | | 0.2236 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137270 ave 137270 max 137270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137270 Ave neighs/atom = 1183.36 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 : 568362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568362 -13.808746 -13.808746 2.439183 -2.8426425 2.7253266 7.4348649 -13.808746 0 568400 -13.808775 -13.808775 -0.19035958 -0.076827165 -0.04494883 -0.44930275 -13.808775 0 568500 -13.808778 -13.808778 -0.1409066 -0.10754267 -0.14738975 -0.16778737 -13.808778 0 568600 -13.808779 -13.808779 -0.051334455 -0.073033575 -0.060659859 -0.020309931 -13.808779 0 568700 -13.808779 -13.808779 -0.016503984 -0.04661808 -0.035342703 0.03244883 -13.808779 0 568800 -13.808779 -13.808779 0.0010413386 -0.0022649344 0.00022253857 0.0051664117 -13.808779 0 568900 -13.808779 -13.808779 0.00013895446 0.00087590531 0.00018915545 -0.00064819738 -13.808779 0 569000 -13.808779 -13.808779 2.3120115e-07 -2.7373984e-06 -2.522542e-06 5.9535438e-06 -13.808779 0 569100 -13.808779 -13.808779 1.3894965e-06 3.411103e-06 7.2716056e-07 3.0225979e-08 -13.808779 0 569200 -13.808779 -13.808779 7.1051396e-08 2.7525871e-07 -4.5597696e-08 -1.6506828e-08 -13.808779 0 569257 -13.808779 -13.808779 -2.4996059e-09 1.5948812e-09 -4.6809161e-09 -4.4127829e-09 -13.808779 0 Loop time of 18.1356 on 1 procs for 895 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8087463816 -13.8087788743 -13.8087788743 Force two-norm initial, final = 0.0276681 2.95184e-11 Force max component initial, final = 0.0240393 1.51351e-11 Final line search alpha, max atom move = 1 1.51351e-11 Iterations, force evaluations = 895 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.76 | 17.76 | 17.76 | 0.0 | 97.93 Neigh | 0.014767 | 0.014767 | 0.014767 | 0.0 | 0.08 Comm | 0.093439 | 0.093439 | 0.093439 | 0.0 | 0.52 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.0012774 | 0.0012774 | 0.0012774 | 0.0 | 0.01 Other | | 0.2657 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137310 ave 137310 max 137310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137310 Ave neighs/atom = 1183.71 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 : 569257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569257 -13.803939 -13.803939 7.3024206 -3.6530261 3.9722317 21.588056 -13.803939 0 569300 -13.804183 -13.804183 0.11438177 -1.0719281 1.1657859 0.24928751 -13.804183 0 569400 -13.804191 -13.804191 0.079673241 0.075549818 0.17390617 -0.010436262 -13.804191 0 569500 -13.804191 -13.804191 0.059405726 -0.025597265 0.20118765 0.002626796 -13.804191 0 569600 -13.804191 -13.804191 0.046427655 0.1296187 -0.084179748 0.093844018 -13.804191 0 569700 -13.804192 -13.804192 -0.0028303621 -0.0014642749 -0.0041788169 -0.0028479945 -13.804192 0 569800 -13.804192 -13.804192 0.00027600774 -0.00065759399 0.0010677506 0.00041786661 -13.804192 0 569900 -13.804192 -13.804192 0.00010286002 0.00024004531 0.00014052518 -7.1990426e-05 -13.804192 0 569969 -13.804192 -13.804192 4.1942713e-07 -1.6115162e-06 2.1217854e-06 7.480122e-07 -13.804192 0 Loop time of 14.3858 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.803938501 -13.8041918893 -13.8041918893 Force two-norm initial, final = 0.0734145 1.35144e-07 Force max component initial, final = 0.0698065 3.07367e-08 Final line search alpha, max atom move = 0.5 1.53684e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.055 | 14.055 | 14.055 | 0.0 | 97.70 Neigh | 0.043027 | 0.043027 | 0.043027 | 0.0 | 0.30 Comm | 0.075841 | 0.075841 | 0.075841 | 0.0 | 0.53 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.01 Other | | 0.2111 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137270 ave 137270 max 137270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137270 Ave neighs/atom = 1183.36 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 : 569969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569969 -13.797284 -13.797284 10.500924 -4.1674427 4.6424424 31.027771 -13.797284 0 570000 -13.79773 -13.79773 0.089857321 -1.8314604 2.0529732 0.04805919 -13.79773 0 570100 -13.797782 -13.797782 0.080794222 0.37645311 -0.31221959 0.17814915 -13.797782 0 570200 -13.797785 -13.797785 -0.013260853 -0.26400201 0.12058775 0.10363171 -13.797785 0 570300 -13.797785 -13.797785 0.18936019 0.32165883 0.014611279 0.23181045 -13.797785 0 570400 -13.797786 -13.797786 -0.026014085 -0.030289656 -0.02652437 -0.02122823 -13.797786 0 570500 -13.797786 -13.797786 -0.00037704234 0.00023865015 0.00081430987 -0.002184087 -13.797786 0 570600 -13.797786 -13.797786 3.4032225e-05 6.8726374e-05 9.4030403e-05 -6.0660102e-05 -13.797786 0 570603 -13.797786 -13.797786 1.6085728e-05 1.215564e-05 1.7038721e-05 1.9062822e-05 -13.797786 0 Loop time of 12.6888 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 = -13.7972840497 -13.797785693 -13.797785693 Force two-norm initial, final = 0.104461 1.12325e-07 Force max component initial, final = 0.100354 6.16508e-08 Final line search alpha, max atom move = 1 6.16508e-08 Iterations, force evaluations = 634 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.358 | 12.358 | 12.358 | 0.0 | 97.39 Neigh | 0.07545 | 0.07545 | 0.07545 | 0.0 | 0.59 Comm | 0.069079 | 0.069079 | 0.069079 | 0.0 | 0.54 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.01 Other | | 0.1853 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137326 ave 137326 max 137326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137326 Ave neighs/atom = 1183.84 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 : 570603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570603 -13.79006 -13.79006 11.854523 -4.4133333 4.7257411 35.25116 -13.79006 0 570700 -13.790682 -13.790682 0.17647481 0.3578245 0.023373908 0.14822602 -13.790682 0 570800 -13.790686 -13.790686 0.041957002 0.047376244 0.048709253 0.029785508 -13.790686 0 570900 -13.790686 -13.790686 0.029665423 0.041399303 0.042346856 0.005250109 -13.790686 0 571000 -13.790687 -13.790687 0.022281094 0.035623017 0.05311723 -0.021896964 -13.790687 0 571100 -13.790687 -13.790687 0.0057414561 0.016100941 0.0079626582 -0.0068392313 -13.790687 0 571200 -13.790687 -13.790687 0.001643018 0.0018236475 0.0056570247 -0.0025516183 -13.790687 0 571300 -13.790687 -13.790687 0.00082277566 0.003665743 0.000656261 -0.001853677 -13.790687 0 571400 -13.790687 -13.790687 -6.6053341e-05 -5.5726328e-05 -1.151749e-05 -0.0001309162 -13.790687 0 571426 -13.790687 -13.790687 3.7695014e-05 5.5229864e-05 -8.4197646e-05 0.00014205283 -13.790687 0 Loop time of 16.7511 on 1 procs for 823 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7900597306 -13.7906866755 -13.7906866755 Force two-norm initial, final = 0.118298 6.14229e-07 Force max component initial, final = 0.114051 4.59567e-07 Final line search alpha, max atom move = 1 4.59567e-07 Iterations, force evaluations = 823 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.37 | 16.37 | 16.37 | 0.0 | 97.72 Neigh | 0.045915 | 0.045915 | 0.045915 | 0.0 | 0.27 Comm | 0.087522 | 0.087522 | 0.087522 | 0.0 | 0.52 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0011759 | 0.0011759 | 0.0011759 | 0.0 | 0.01 Other | | 0.2466 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137163 ave 137163 max 137163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137163 Ave neighs/atom = 1182.44 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571426 -13.783106 -13.783106 11.739609 -4.3291439 4.3992528 35.148717 -13.783106 0 571500 -13.783701 -13.783701 -3.4210672 -3.5510177 -4.8052659 -1.906918 -13.783701 0 571600 -13.783718 -13.783718 -0.017784484 -0.089343468 0.031874611 0.0041154048 -13.783718 0 571700 -13.783719 -13.783719 -0.034789297 0.091666438 -0.074288539 -0.12174579 -13.783719 0 571800 -13.78372 -13.78372 0.054355493 0.017984919 0.068969917 0.076111642 -13.78372 0 571900 -13.78372 -13.78372 0.0025231002 0.0034788863 0.0020044701 0.0020859441 -13.78372 0 572000 -13.78372 -13.78372 0.0038867367 -0.0048869867 0.006338161 0.010209036 -13.78372 0 572100 -13.78372 -13.78372 7.5771353e-05 3.4906923e-05 -2.0185703e-05 0.00021259284 -13.78372 0 572147 -13.78372 -13.78372 6.1608225e-07 -1.2627131e-05 5.5323708e-06 8.9430065e-06 -13.78372 0 Loop time of 14.3708 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7831061065 -13.7837199253 -13.7837199253 Force two-norm initial, final = 0.117802 3.47778e-07 Force max component initial, final = 0.113763 1.0088e-07 Final line search alpha, max atom move = 0.5 5.04398e-08 Iterations, force evaluations = 721 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.007 | 14.007 | 14.007 | 0.0 | 97.47 Neigh | 0.074208 | 0.074208 | 0.074208 | 0.0 | 0.52 Comm | 0.07766 | 0.07766 | 0.07766 | 0.0 | 0.54 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.01 Other | | 0.2112 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137115 ave 137115 max 137115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137115 Ave neighs/atom = 1182.03 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 : 572147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572147 -13.776876 -13.776876 10.765487 -3.9234829 3.8348148 32.38513 -13.776876 0 572200 -13.777366 -13.777366 0.2074651 -3.282731 1.9405589 1.9645674 -13.777366 0 572300 -13.777391 -13.777391 -0.081984211 -0.35314267 -0.15503982 0.26222985 -13.777391 0 572400 -13.777392 -13.777392 -0.021520758 -0.062484888 0.0048657077 -0.006943093 -13.777392 0 572500 -13.777392 -13.777392 0.014921702 0.091171599 -0.089919978 0.043513486 -13.777392 0 572600 -13.777392 -13.777392 1.6484808e-05 -2.5363907e-05 1.5157806e-05 5.9660524e-05 -13.777392 0 572700 -13.777392 -13.777392 6.7022946e-06 8.5936476e-06 6.4857688e-06 5.0274673e-06 -13.777392 0 572800 -13.777392 -13.777392 -5.8288055e-06 -1.0346777e-05 -3.0654098e-06 -4.0742295e-06 -13.777392 0 572853 -13.777392 -13.777392 -6.503172e-09 -4.6630222e-08 -1.7098432e-08 4.4219138e-08 -13.777392 0 Loop time of 14.2008 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7768759844 -13.777391901 -13.777391901 Force two-norm initial, final = 0.108419 2.02931e-08 Force max component initial, final = 0.104859 3.89936e-09 Final line search alpha, max atom move = 0.5 1.94968e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.852 | 13.852 | 13.852 | 0.0 | 97.54 Neigh | 0.066488 | 0.066488 | 0.066488 | 0.0 | 0.47 Comm | 0.075426 | 0.075426 | 0.075426 | 0.0 | 0.53 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.00 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.01 Other | | 0.2058 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137115 ave 137115 max 137115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137115 Ave neighs/atom = 1182.03 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 : 572853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572853 -13.771591 -13.771591 9.2022082 -3.4599199 3.1788162 27.887728 -13.771591 0 572900 -13.771957 -13.771957 -1.2292946 1.827564 -6.0955175 0.58006964 -13.771957 0 573000 -13.771971 -13.771971 0.025953416 -0.23733131 0.15902858 0.15616298 -13.771971 0 573100 -13.771973 -13.771973 -0.089262398 -0.10023535 -0.37361038 0.20605854 -13.771973 0 573200 -13.771974 -13.771974 0.09725828 0.24213307 -0.012822499 0.062464274 -13.771974 0 573300 -13.771975 -13.771975 -0.0019363044 -0.0033715211 0.013265939 -0.015703331 -13.771975 0 573400 -13.771975 -13.771975 -0.00019610595 7.2974247e-05 0.00060740941 -0.0012687015 -13.771975 0 573500 -13.771975 -13.771975 -7.8603004e-05 -0.00015999072 -6.4493391e-05 -1.1324899e-05 -13.771975 0 573576 -13.771975 -13.771975 -7.284485e-08 -6.8684114e-06 7.1342136e-06 -4.8433667e-07 -13.771975 0 Loop time of 14.327 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7715912438 -13.7719747828 -13.7719747828 Force two-norm initial, final = 0.0933526 5.09668e-08 Force max component initial, final = 0.0903303 2.31148e-08 Final line search alpha, max atom move = 0.5 1.15574e-08 Iterations, force evaluations = 723 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.003 | 14.003 | 14.003 | 0.0 | 97.74 Neigh | 0.038816 | 0.038816 | 0.038816 | 0.0 | 0.27 Comm | 0.074559 | 0.074559 | 0.074559 | 0.0 | 0.52 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.01 Other | | 0.2095 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137139 ave 137139 max 137139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137139 Ave neighs/atom = 1182.23 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 : 573576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573576 -13.767343 -13.767343 7.4156757 -2.8706419 2.5135634 22.604106 -13.767343 0 573600 -13.767569 -13.767569 0.23324177 0.1611098 0.91703937 -0.37842387 -13.767569 0 573700 -13.767596 -13.767596 -0.016186951 -0.008529774 -0.017569064 -0.022462016 -13.767596 0 573800 -13.767597 -13.767597 -0.037732473 0.011352335 -0.14198724 0.017437481 -13.767597 0 573900 -13.767597 -13.767597 -0.0010496541 -0.0010585587 -0.00064173761 -0.0014486661 -13.767597 0 574000 -13.767597 -13.767597 -0.00030824441 8.8869313e-05 -0.00028888883 -0.00072471372 -13.767597 0 574100 -13.767597 -13.767597 2.4222165e-05 0.00016543598 2.2571986e-05 -0.00011534147 -13.767597 0 574200 -13.767597 -13.767597 4.1503827e-06 6.1799672e-06 3.6271839e-06 2.6439969e-06 -13.767597 0 574259 -13.767597 -13.767597 2.9876707e-08 -7.9314725e-09 1.3949311e-08 8.3612281e-08 -13.767597 0 Loop time of 13.7381 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 = -13.7673431926 -13.7675968355 -13.7675968355 Force two-norm initial, final = 0.075671 3.99882e-10 Force max component initial, final = 0.0732399 2.7091e-10 Final line search alpha, max atom move = 1 2.7091e-10 Iterations, force evaluations = 683 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.407 | 13.407 | 13.407 | 0.0 | 97.59 Neigh | 0.056986 | 0.056986 | 0.056986 | 0.0 | 0.41 Comm | 0.072401 | 0.072401 | 0.072401 | 0.0 | 0.53 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.01 Other | | 0.2008 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137003 ave 137003 max 137003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137003 Ave neighs/atom = 1181.06 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 : 574259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574259 -13.764161 -13.764161 5.5741963 -2.157141 1.8480052 17.031725 -13.764161 0 574300 -13.764298 -13.764298 -0.23034332 -0.53281236 -0.067065451 -0.091152145 -13.764298 0 574400 -13.764304 -13.764304 -0.19901634 -0.39200122 0.20226852 -0.40731632 -13.764304 0 574500 -13.764305 -13.764305 0.093195079 0.024308446 0.11257896 0.14269783 -13.764305 0 574600 -13.764305 -13.764305 -0.02339325 -0.02141934 -0.1665554 0.11779499 -13.764305 0 574700 -13.764306 -13.764306 0.00086029481 -0.00012109547 -3.3793532e-05 0.0027357734 -13.764306 0 574800 -13.764306 -13.764306 0.00029020651 0.00066791996 0.00029857559 -9.5876026e-05 -13.764306 0 574900 -13.764306 -13.764306 3.070408e-05 3.6556497e-05 -4.2710649e-05 9.8266393e-05 -13.764306 0 574965 -13.764306 -13.764306 -4.1553225e-07 -7.1944012e-07 -2.4920143e-07 -2.7795521e-07 -13.764306 0 Loop time of 14.2055 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7641611827 -13.7643059239 -13.7643059239 Force two-norm initial, final = 0.0569928 1.89997e-07 Force max component initial, final = 0.0551996 3.61921e-08 Final line search alpha, max atom move = 0.5 1.80961e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.879 | 13.879 | 13.879 | 0.0 | 97.70 Neigh | 0.041766 | 0.041766 | 0.041766 | 0.0 | 0.29 Comm | 0.075033 | 0.075033 | 0.075033 | 0.0 | 0.53 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.01 Other | | 0.2082 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136959 ave 136959 max 136959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136959 Ave neighs/atom = 1180.68 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 : 574965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574965 -13.76205 -13.76205 3.6822264 -1.4460069 1.213969 11.278717 -13.76205 0 575000 -13.762107 -13.762107 0.3880071 0.19145545 0.26327576 0.70929008 -13.762107 0 575100 -13.762113 -13.762113 -0.17391342 -0.40200325 -0.12434862 0.0046116209 -13.762113 0 575200 -13.762114 -13.762114 -0.013173967 0.10085984 -0.10682556 -0.033556183 -13.762114 0 575300 -13.762115 -13.762115 0.095846773 0.09082039 0.15735779 0.039362136 -13.762115 0 575400 -13.762115 -13.762115 0.0016239382 -0.017545838 -0.022280556 0.044698209 -13.762115 0 575500 -13.762115 -13.762115 -0.0094158745 -0.016132229 -0.013356977 0.0012415829 -13.762115 0 575600 -13.762115 -13.762115 -0.0065537072 -0.0073558896 -0.0048845684 -0.0074206637 -13.762115 0 575700 -13.762115 -13.762115 -0.0011306273 -0.0031119224 0.0010575432 -0.0013375026 -13.762115 0 575800 -13.762115 -13.762115 -5.919487e-05 0.00012265249 -0.00094436929 0.00064413219 -13.762115 0 575865 -13.762115 -13.762115 5.1170464e-05 0.00017206448 -9.803777e-06 -8.7493056e-06 -13.762115 0 Loop time of 17.8662 on 1 procs for 900 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7620502539 -13.7621146789 -13.7621146789 Force two-norm initial, final = 0.0377477 5.64166e-07 Force max component initial, final = 0.0365617 5.57861e-07 Final line search alpha, max atom move = 1 5.57861e-07 Iterations, force evaluations = 900 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.489 | 17.489 | 17.489 | 0.0 | 97.89 Neigh | 0.020597 | 0.020597 | 0.020597 | 0.0 | 0.12 Comm | 0.093508 | 0.093508 | 0.093508 | 0.0 | 0.52 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.00 Modify | 0.0012395 | 0.0012395 | 0.0012395 | 0.0 | 0.01 Other | | 0.2613 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136919 ave 136919 max 136919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136919 Ave neighs/atom = 1180.34 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 : 575865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575865 -13.761004 -13.761004 1.7788494 -0.73959544 0.57415472 5.5019888 -13.761004 0 575900 -13.76102 -13.76102 -0.16496986 0.07254809 -0.021193727 -0.54626393 -13.76102 0 576000 -13.76102 -13.76102 -0.0045763527 -0.0270339 -0.0069859274 0.020290769 -13.76102 0 576100 -13.76102 -13.76102 -0.010217804 -0.027885022 -0.008977524 0.0062091336 -13.76102 0 576200 -13.76102 -13.76102 -9.4263212e-05 -0.00023228442 -9.3858731e-06 -4.1119344e-05 -13.76102 0 576300 -13.76102 -13.76102 -1.8038599e-06 -2.8415773e-06 -1.2941571e-06 -1.2758453e-06 -13.76102 0 576316 -13.76102 -13.76102 3.1005941e-06 5.6314595e-06 -2.9073616e-06 6.5776843e-06 -13.76102 0 Loop time of 9.13517 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 = -13.7610042371 -13.7610202377 -13.7610202377 Force two-norm initial, final = 0.0184326 3.15476e-08 Force max component initial, final = 0.017838 2.13255e-08 Final line search alpha, max atom move = 1 2.13255e-08 Iterations, force evaluations = 451 899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9344 | 8.9344 | 8.9344 | 0.0 | 97.80 Neigh | 0.017793 | 0.017793 | 0.017793 | 0.0 | 0.19 Comm | 0.047729 | 0.047729 | 0.047729 | 0.0 | 0.52 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.01 Other | | 0.1344 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137007 ave 137007 max 137007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137007 Ave neighs/atom = 1181.09 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 : 576316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576316 -13.761019 -13.761019 0.014709671 0.030037617 0.024596816 -0.010505421 -13.761019 0 576400 -13.761019 -13.761019 -9.6399514e-05 -0.00010956379 -5.2592453e-05 -0.0001270423 -13.761019 0 576500 -13.761019 -13.761019 3.5714761e-05 4.0199575e-06 5.4028902e-05 4.9095425e-05 -13.761019 0 576600 -13.761019 -13.761019 -4.1031363e-06 -7.6511562e-06 1.8617457e-06 -6.5199983e-06 -13.761019 0 576671 -13.761019 -13.761019 9.5625072e-10 -7.0685382e-09 1.0931562e-09 8.8441341e-09 -13.761019 0 Loop time of 7.06303 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7610190968 -13.761019097 -13.761019097 Force two-norm initial, final = 0.000130779 1.3124e-09 Force max component initial, final = 9.73919e-05 3.09328e-10 Final line search alpha, max atom move = 0.5 1.54664e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9208 | 6.9208 | 6.9208 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036469 | 0.036469 | 0.036469 | 0.0 | 0.52 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.01 Other | | 0.1051 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136985 ave 136985 max 136985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136985 Ave neighs/atom = 1180.91 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576671 -13.762096 -13.762096 -1.7419398 0.74722515 -0.55099275 -5.4220518 -13.762096 0 576700 -13.76211 -13.76211 0.12925751 0.31335719 0.32806282 -0.25364749 -13.76211 0 576800 -13.762112 -13.762112 -0.10108187 -0.26488683 -0.20929419 0.17093542 -13.762112 0 576900 -13.762112 -13.762112 0.022145062 0.078987483 0.0031785419 -0.015730839 -13.762112 0 577000 -13.762112 -13.762112 -0.0059491468 -0.027099381 -0.0009987409 0.010250682 -13.762112 0 577100 -13.762112 -13.762112 -0.0099276464 -0.015167532 -0.0043246201 -0.010290787 -13.762112 0 577200 -13.762112 -13.762112 -3.3187415e-05 0.00016313893 -0.0001436478 -0.00011905337 -13.762112 0 577217 -13.762112 -13.762112 -4.7949252e-06 3.5785091e-06 -3.2859469e-05 1.4896184e-05 -13.762112 0 Loop time of 10.9415 on 1 procs for 546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7620963913 -13.7621120275 -13.7621120275 Force two-norm initial, final = 0.0181576 1.50458e-07 Force max component initial, final = 0.0175801 1.06535e-07 Final line search alpha, max atom move = 0.5 5.32673e-08 Iterations, force evaluations = 546 1091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.713 | 10.713 | 10.713 | 0.0 | 97.91 Neigh | 0.0090609 | 0.0090609 | 0.0090609 | 0.0 | 0.08 Comm | 0.056741 | 0.056741 | 0.056741 | 0.0 | 0.52 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.01 Other | | 0.1614 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136937 ave 136937 max 136937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136937 Ave neighs/atom = 1180.49 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577217 -13.76424 -13.76424 -3.4443053 1.4121719 -1.1207646 -10.624323 -13.76424 0 577300 -13.764301 -13.764301 0.013419949 0.21449165 -0.072254682 -0.10197712 -13.764301 0 577400 -13.764302 -13.764302 -0.044744071 -0.028604092 -0.078457041 -0.02717108 -13.764302 0 577500 -13.764302 -13.764302 0.093968139 -0.015852036 0.11473411 0.18302235 -13.764302 0 577600 -13.764302 -13.764302 -0.053863236 -0.080513759 -0.045448155 -0.035627793 -13.764302 0 577700 -13.764302 -13.764302 -0.00057764542 -0.001167169 -0.0012260512 0.00066028397 -13.764302 0 577800 -13.764302 -13.764302 8.498258e-05 6.8872075e-05 5.2590667e-05 0.000133485 -13.764302 0 577900 -13.764302 -13.764302 8.7217693e-07 1.2155097e-06 1.0464627e-06 3.5455839e-07 -13.764302 0 577923 -13.764302 -13.764302 -1.4617822e-09 4.7226965e-08 -5.5291989e-08 3.6796781e-09 -13.764302 0 Loop time of 14.0416 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7642403999 -13.7643021457 -13.7643021457 Force two-norm initial, final = 0.0355769 9.34703e-10 Force max component initial, final = 0.0344452 2.03994e-10 Final line search alpha, max atom move = 0.5 1.01997e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.733 | 13.733 | 13.733 | 0.0 | 97.80 Neigh | 0.027146 | 0.027146 | 0.027146 | 0.0 | 0.19 Comm | 0.073156 | 0.073156 | 0.073156 | 0.0 | 0.52 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.01 Other | | 0.2072 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136937 ave 136937 max 136937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136937 Ave neighs/atom = 1180.49 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 : 577923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577923 -13.767455 -13.767455 -5.1344431 1.9793331 -1.6878726 -15.69479 -13.767455 0 578000 -13.76759 -13.76759 0.029409354 -0.63572805 0.46236559 0.26159052 -13.76759 0 578100 -13.767591 -13.767591 -0.072956101 -0.08552011 -0.20843586 0.075087667 -13.767591 0 578200 -13.767591 -13.767591 -0.033071751 0.13138427 -0.078915987 -0.15168353 -13.767591 0 578300 -13.767592 -13.767592 0.035798873 0.036467831 0.034070688 0.036858101 -13.767592 0 578400 -13.767592 -13.767592 0.0015436214 0.0069403004 0.0064296319 -0.008739068 -13.767592 0 578500 -13.767592 -13.767592 -0.013405869 -0.007291333 -0.0071451963 -0.025781078 -13.767592 0 578600 -13.767592 -13.767592 -0.0070431771 -0.014172583 -0.01032047 0.0033635211 -13.767592 0 578700 -13.767592 -13.767592 0.00037863957 0.0042081678 -0.0035393829 0.00046713384 -13.767592 0 578800 -13.767592 -13.767592 -1.1946378e-05 3.5962293e-05 -6.170093e-05 -1.0100497e-05 -13.767592 0 578900 -13.767592 -13.767592 7.3740794e-06 1.2165436e-05 2.2687984e-06 7.6880036e-06 -13.767592 0 578980 -13.767592 -13.767592 1.7016764e-09 4.5261787e-08 2.4357803e-08 -6.4514561e-08 -13.767592 0 Loop time of 21.102 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7674549893 -13.7675916887 -13.7675916887 Force two-norm initial, final = 0.0525158 2.58642e-09 Force max component initial, final = 0.0508772 6.08247e-10 Final line search alpha, max atom move = 0.5 3.04124e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.64 | 20.64 | 20.64 | 0.0 | 97.81 Neigh | 0.03989 | 0.03989 | 0.03989 | 0.0 | 0.19 Comm | 0.10978 | 0.10978 | 0.10978 | 0.0 | 0.52 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.00 Modify | 0.0014646 | 0.0014646 | 0.0014646 | 0.0 | 0.01 Other | | 0.3104 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136953 ave 136953 max 136953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136953 Ave neighs/atom = 1180.63 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 : 578980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578980 -13.771732 -13.771732 -6.6639585 2.5646045 -2.2027185 -20.353761 -13.771732 0 579000 -13.771944 -13.771944 -0.30832564 -0.26583162 -0.49830206 -0.16084323 -13.771944 0 579100 -13.771967 -13.771967 0.050987462 -0.29299474 0.11672639 0.32923074 -13.771967 0 579200 -13.771967 -13.771967 0.054627132 -0.054589468 0.10668654 0.11178433 -13.771967 0 579300 -13.771967 -13.771967 0.029750712 -0.099859859 -0.0097941314 0.19890613 -13.771967 0 579400 -13.771968 -13.771968 0.0013318917 0.0033852383 -4.3414757e-05 0.00065385167 -13.771968 0 579500 -13.771968 -13.771968 9.3559605e-06 -3.2156389e-06 1.3967799e-05 1.7315721e-05 -13.771968 0 579600 -13.771968 -13.771968 1.799955e-07 1.0338095e-07 5.3906314e-07 -1.0245758e-07 -13.771968 0 579678 -13.771968 -13.771968 1.0068291e-08 2.0997096e-08 6.5065081e-09 2.7012706e-09 -13.771968 0 Loop time of 13.8852 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7717319638 -13.7719678728 -13.7719678728 Force two-norm initial, final = 0.068114 7.68776e-11 Force max component initial, final = 0.0659665 6.80304e-11 Final line search alpha, max atom move = 1 6.80304e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.568 | 13.568 | 13.568 | 0.0 | 97.71 Neigh | 0.037992 | 0.037992 | 0.037992 | 0.0 | 0.27 Comm | 0.073677 | 0.073677 | 0.073677 | 0.0 | 0.53 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.01 Other | | 0.2047 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136965 ave 136965 max 136965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136965 Ave neighs/atom = 1180.73 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579678 -13.777032 -13.777032 -8.1307747 2.9815692 -2.7674345 -24.606459 -13.777032 0 579700 -13.777349 -13.777349 -0.099091902 5.2705564 -2.1839076 -3.3839245 -13.777349 0 579800 -13.777382 -13.777382 0.10463693 0.03552168 0.26655563 0.011833493 -13.777382 0 579900 -13.777383 -13.777383 0.018814843 0.046485329 -0.073453728 0.083412928 -13.777383 0 580000 -13.777383 -13.777383 0.01852687 -0.0056400885 0.061557961 -0.00033726232 -13.777383 0 580100 -13.777384 -13.777384 0.0030189568 0.003588949 0.0033683136 0.0020996077 -13.777384 0 580200 -13.777384 -13.777384 2.000512e-05 1.1571431e-05 5.5733448e-05 -7.2895203e-06 -13.777384 0 580300 -13.777384 -13.777384 3.956229e-05 -9.2365228e-06 3.9813178e-05 8.8110215e-05 -13.777384 0 580384 -13.777384 -13.777384 -8.0393551e-08 -3.2056845e-07 3.6156784e-07 -2.8218005e-07 -13.777384 0 Loop time of 14.1773 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7770320649 -13.7773835531 -13.7773835531 Force two-norm initial, final = 0.0823308 3.65612e-08 Force max component initial, final = 0.0797281 7.14417e-09 Final line search alpha, max atom move = 0.5 3.57208e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.824 | 13.824 | 13.824 | 0.0 | 97.51 Neigh | 0.06839 | 0.06839 | 0.06839 | 0.0 | 0.48 Comm | 0.075758 | 0.075758 | 0.075758 | 0.0 | 0.53 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.01 Other | | 0.2077 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136981 ave 136981 max 136981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136981 Ave neighs/atom = 1180.87 Neighbor list builds = 30 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 : 580384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580384 -13.783244 -13.783244 -9.3307182 3.3449483 -3.2587892 -28.078314 -13.783244 0 580400 -13.783631 -13.783631 -8.7405481 -5.8448481 -12.780676 -7.5961204 -13.783631 0 580500 -13.783706 -13.783706 0.15233291 -0.50467453 -0.66276196 1.6244352 -13.783706 0 580600 -13.783709 -13.783709 0.059190313 0.049434255 0.10723145 0.020905234 -13.783709 0 580700 -13.783709 -13.783709 -0.01934134 0.15284572 -0.067520351 -0.14334939 -13.783709 0 580800 -13.783711 -13.783711 0.010658319 0.0045271401 0.029573458 -0.0021256401 -13.783711 0 580900 -13.783711 -13.783711 0.0023456961 -0.0016587051 0.0020271193 0.0066686741 -13.783711 0 581000 -13.783711 -13.783711 0.0050792823 0.0052547369 0.016631523 -0.0066484126 -13.783711 0 581100 -13.783711 -13.783711 -0.021601188 -0.031623968 -0.034064591 0.00088499398 -13.783711 0 581200 -13.783711 -13.783711 -0.0010605345 -0.00041353653 -0.00059830215 -0.0021697648 -13.783711 0 581248 -13.783711 -13.783711 3.7587484e-05 -7.5477461e-06 2.8540369e-05 9.1769829e-05 -13.783711 0 Loop time of 17.4676 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7832439066 -13.7837106451 -13.7837106451 Force two-norm initial, final = 0.0939565 4.27682e-07 Force max component initial, final = 0.090948 2.9726e-07 Final line search alpha, max atom move = 0.5 1.4863e-07 Iterations, force evaluations = 864 1725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.99 | 16.99 | 16.99 | 0.0 | 97.26 Neigh | 0.12239 | 0.12239 | 0.12239 | 0.0 | 0.70 Comm | 0.096706 | 0.096706 | 0.096706 | 0.0 | 0.55 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 0.01 Other | | 0.2572 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137029 ave 137029 max 137029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137029 Ave neighs/atom = 1181.28 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 : 581248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581248 -13.790125 -13.790125 -10.081614 3.6219235 -3.6711768 -30.195589 -13.790125 0 581300 -13.790657 -13.790657 4.5409938 4.097406 2.385246 7.1403295 -13.790657 0 581400 -13.790675 -13.790675 -0.056520219 0.020455341 -0.05658471 -0.13343129 -13.790675 0 581500 -13.790676 -13.790676 0.014658394 0.11202193 0.0062900868 -0.074336832 -13.790676 0 581600 -13.790677 -13.790677 0.10347597 0.20389865 -0.23550727 0.34203652 -13.790677 0 581700 -13.790677 -13.790677 0.0024429653 0.01860962 0.01217154 -0.023452265 -13.790677 0 581800 -13.790677 -13.790677 0.0003443861 0.00032410951 0.00025102892 0.00045801986 -13.790677 0 581900 -13.790677 -13.790677 -2.8099564e-06 -3.7998545e-06 -3.8659641e-06 -7.6405042e-07 -13.790677 0 581992 -13.790677 -13.790677 3.8143105e-07 3.2769767e-07 4.1499009e-07 4.0160538e-07 -13.790677 0 Loop time of 14.8107 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 = -13.7901251982 -13.790676838 -13.790676838 Force two-norm initial, final = 0.101116 2.27605e-09 Force max component initial, final = 0.0977702 1.34326e-09 Final line search alpha, max atom move = 1 1.34326e-09 Iterations, force evaluations = 744 1485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.439 | 14.439 | 14.439 | 0.0 | 97.49 Neigh | 0.072268 | 0.072268 | 0.072268 | 0.0 | 0.49 Comm | 0.080288 | 0.080288 | 0.080288 | 0.0 | 0.54 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.01 Other | | 0.2178 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137069 ave 137069 max 137069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137069 Ave neighs/atom = 1181.63 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581992 -13.797214 -13.797214 -10.166814 3.7156599 -3.972304 -30.243797 -13.797214 0 582000 -13.797588 -13.797588 0.90525059 0.78564773 0.81766889 1.1124352 -13.797588 0 582100 -13.797772 -13.797772 0.087830895 0.40141665 0.21896283 -0.35688679 -13.797772 0 582200 -13.797777 -13.797777 0.02441525 -0.089937748 0.12183397 0.041349522 -13.797777 0 582300 -13.797777 -13.797777 0.034854311 0.070703496 0.0076301713 0.026229266 -13.797777 0 582400 -13.797777 -13.797777 0.0076819789 0.0078072907 0.009069169 0.0061694769 -13.797777 0 582500 -13.797777 -13.797777 -0.0039360065 -0.0016969884 -0.0039967135 -0.0061143176 -13.797777 0 582600 -13.797777 -13.797777 -0.00024381417 -0.00041982744 -0.00022017963 -9.1435451e-05 -13.797777 0 582700 -13.797777 -13.797777 1.2337222e-07 -4.0545808e-06 -4.032852e-06 8.4575495e-06 -13.797777 0 582800 -13.797777 -13.797777 2.5281641e-07 -4.2962772e-07 1.4017196e-06 -2.1364264e-07 -13.797777 0 582900 -13.797777 -13.797777 4.3388234e-07 1.496936e-06 2.6737897e-06 -2.8690787e-06 -13.797777 0 583000 -13.797777 -13.797777 3.2738234e-09 1.6260093e-08 -3.6328458e-10 -6.0753382e-09 -13.797777 0 583100 -13.797777 -13.797777 -1.2110965e-09 -4.1570051e-09 -3.8079233e-09 4.3316388e-09 -13.797777 0 583183 -13.797777 -13.797777 -4.993369e-12 -1.1822387e-10 1.7802813e-10 -7.4784372e-11 -13.797777 0 Loop time of 23.4513 on 1 procs for 1191 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7972140559 -13.7977768881 -13.7977768881 Force two-norm initial, final = 0.10143 1.58024e-12 Force max component initial, final = 0.0978882 5.76037e-13 Final line search alpha, max atom move = 0.5 2.88019e-13 Iterations, force evaluations = 1191 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.896 | 22.896 | 22.896 | 0.0 | 97.63 Neigh | 0.082224 | 0.082224 | 0.082224 | 0.0 | 0.35 Comm | 0.1259 | 0.1259 | 0.1259 | 0.0 | 0.54 Output | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.00 Modify | 0.0016572 | 0.0016572 | 0.0016572 | 0.0 | 0.01 Other | | 0.3452 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137278 ave 137278 max 137278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137278 Ave neighs/atom = 1183.43 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 : 583183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583183 -13.803731 -13.803731 -9.1907751 3.5526209 -4.023344 -27.101602 -13.803731 0 583200 -13.804122 -13.804122 -1.0578488 -1.2759001 -0.85330906 -1.0443374 -13.804122 0 583300 -13.804186 -13.804186 0.07286759 -0.31903177 0.63257822 -0.094943679 -13.804186 0 583400 -13.804187 -13.804187 -0.0058240583 -0.13204279 0.078062467 0.036508151 -13.804187 0 583500 -13.804187 -13.804187 -0.00069438003 -0.0028204876 0.00026250969 0.00047483783 -13.804187 0 583600 -13.804187 -13.804187 -0.0017245908 -0.0022405119 -0.0017430429 -0.0011902176 -13.804187 0 583700 -13.804187 -13.804187 -3.3010715e-05 0.0012977734 0.00078554447 -0.00218235 -13.804187 0 583800 -13.804187 -13.804187 0.00016956973 0.00018758492 0.00013210505 0.00018901922 -13.804187 0 583889 -13.804187 -13.804187 -5.3244625e-08 -8.1134756e-07 5.2957471e-07 1.2203897e-07 -13.804187 0 Loop time of 14.0148 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8037312448 -13.8041870332 -13.8041870332 Force two-norm initial, final = 0.0911857 8.64291e-08 Force max component initial, final = 0.0876845 1.64966e-08 Final line search alpha, max atom move = 0.5 8.2483e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.655 | 13.655 | 13.655 | 0.0 | 97.44 Neigh | 0.076469 | 0.076469 | 0.076469 | 0.0 | 0.55 Comm | 0.076067 | 0.076067 | 0.076067 | 0.0 | 0.54 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.00 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.01 Other | | 0.2056 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137334 ave 137334 max 137334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137334 Ave neighs/atom = 1183.91 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583889 -13.808545 -13.808545 -6.6334247 3.2531354 -3.5596129 -19.593797 -13.808545 0 583900 -13.808737 -13.808737 -6.1485108 -4.4992325 -3.1579901 -10.78831 -13.808737 0 584000 -13.808781 -13.808781 0.15330611 0.065174729 0.14671996 0.24802365 -13.808781 0 584100 -13.808782 -13.808782 -0.023551393 -0.13663127 0.16719984 -0.10122275 -13.808782 0 584200 -13.808782 -13.808782 -0.040766722 -0.0090365043 0.0024398528 -0.11570351 -13.808782 0 584300 -13.808782 -13.808782 -0.086060657 -0.097399357 -0.13687401 -0.023908602 -13.808782 0 584400 -13.808782 -13.808782 0.018995237 0.01894086 0.02996739 0.0080774601 -13.808782 0 584500 -13.808782 -13.808782 -0.0053572858 -0.0067550946 -0.016281768 0.006965005 -13.808782 0 584600 -13.808782 -13.808782 0.0020173871 0.0031075428 0.0020388095 0.00090580908 -13.808782 0 584700 -13.808782 -13.808782 -0.0010199215 -0.00027745642 -0.0028403092 5.800116e-05 -13.808782 0 584800 -13.808782 -13.808782 0.0019000359 0.0019456328 0.0020832914 0.0016711833 -13.808782 0 584900 -13.808782 -13.808782 -0.00074338289 -0.0009260935 0.00021952259 -0.0015235778 -13.808782 0 584953 -13.808782 -13.808782 6.3177906e-05 -0.00010182511 0.0001196968 0.00017166203 -13.808782 0 Loop time of 21.1438 on 1 procs for 1064 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8085452372 -13.8087823638 -13.8087823638 Force two-norm initial, final = 0.0665754 1.08379e-06 Force max component initial, final = 0.0633727 5.55245e-07 Final line search alpha, max atom move = 0.5 2.77622e-07 Iterations, force evaluations = 1064 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.67 | 20.67 | 20.67 | 0.0 | 97.76 Neigh | 0.053229 | 0.053229 | 0.053229 | 0.0 | 0.25 Comm | 0.11111 | 0.11111 | 0.11111 | 0.0 | 0.53 Output | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.00 Modify | 0.0014341 | 0.0014341 | 0.0014341 | 0.0 | 0.01 Other | | 0.3073 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137342 ave 137342 max 137342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137342 Ave neighs/atom = 1183.98 Neighbor list builds = 24 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 : 584953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584953 -13.810391 -13.810391 -2.3963069 2.6834323 -2.6114709 -7.2608821 -13.810391 0 585000 -13.810422 -13.810422 0.079731786 0.21252298 0.060404339 -0.033731961 -13.810422 0 585100 -13.810423 -13.810423 -0.18080553 -0.11129701 -0.24042009 -0.19069951 -13.810423 0 585200 -13.810423 -13.810423 0.001770224 -0.0023199205 0.0041282357 0.0035023568 -13.810423 0 585300 -13.810423 -13.810423 0.0016435025 0.00117991 0.0029286005 0.00082199709 -13.810423 0 585400 -13.810423 -13.810423 0.00056031992 0.00036843353 1.2256602e-05 0.0013002696 -13.810423 0 585500 -13.810423 -13.810423 -0.00010500163 -0.000143449 -0.00010390975 -6.7646125e-05 -13.810423 0 585600 -13.810423 -13.810423 2.1807924e-06 4.1313259e-06 1.3411261e-06 1.0699254e-06 -13.810423 0 585662 -13.810423 -13.810423 2.1282854e-10 1.3870245e-08 -1.6991042e-08 3.7592827e-09 -13.810423 0 Loop time of 14.1972 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8103911264 -13.8104233126 -13.8104233126 Force two-norm initial, final = 0.0268676 1.62367e-10 Force max component initial, final = 0.0234786 5.4941e-11 Final line search alpha, max atom move = 0.5 2.74705e-11 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.894 | 13.894 | 13.894 | 0.0 | 97.87 Neigh | 0.018551 | 0.018551 | 0.018551 | 0.0 | 0.13 Comm | 0.073225 | 0.073225 | 0.073225 | 0.0 | 0.52 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.01 Other | | 0.2099 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137414 ave 137414 max 137414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137414 Ave neighs/atom = 1184.6 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 : 585662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585662 -13.808469 -13.808469 3.0024496 1.7668442 -1.2182328 8.4587374 -13.808469 0 585700 -13.808507 -13.808507 0.015658732 0.74332383 -0.705624 0.0092763747 -13.808507 0 585800 -13.808509 -13.808509 0.019764289 0.029320638 -0.010986361 0.040958589 -13.808509 0 585900 -13.808509 -13.808509 0.0004456471 -0.002355052 0.0027156287 0.00097636459 -13.808509 0 586000 -13.808509 -13.808509 -0.0042949183 -0.0079206143 -9.8862286e-05 -0.0048652785 -13.808509 0 586100 -13.808509 -13.808509 -0.00042888778 -0.00047058988 6.3999376e-05 -0.00088007284 -13.808509 0 586200 -13.808509 -13.808509 2.7265705e-05 0.00058402225 -0.0008677168 0.00036549166 -13.808509 0 586300 -13.808509 -13.808509 -1.385191e-05 0.00026808238 -0.00013014586 -0.00017949226 -13.808509 0 586379 -13.808509 -13.808509 1.446654e-08 5.2195094e-07 2.6860123e-06 -3.1645636e-06 -13.808509 0 Loop time of 14.2914 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.80846855 -13.8085094505 -13.8085094505 Force two-norm initial, final = 0.0287957 5.9701e-08 Force max component initial, final = 0.0273498 1.18082e-08 Final line search alpha, max atom move = 0.5 5.9041e-09 Iterations, force evaluations = 717 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.987 | 13.987 | 13.987 | 0.0 | 97.87 Neigh | 0.020464 | 0.020464 | 0.020464 | 0.0 | 0.14 Comm | 0.073667 | 0.073667 | 0.073667 | 0.0 | 0.52 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 0.01 Other | | 0.209 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137382 ave 137382 max 137382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137382 Ave neighs/atom = 1184.33 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 : 586379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586379 -13.803062 -13.803062 8.3058793 0.59062799 0.24435327 24.082657 -13.803062 0 586400 -13.803332 -13.803332 1.7383109 2.3818271 2.4641115 0.36899397 -13.803332 0 586500 -13.803373 -13.803373 0.063882891 -0.081394109 0.083028922 0.19001386 -13.803373 0 586600 -13.803374 -13.803374 0.017679746 -0.021449798 0.031307218 0.043181817 -13.803374 0 586700 -13.803374 -13.803374 0.084379915 0.01353829 0.15813994 0.081461518 -13.803374 0 586800 -13.803374 -13.803374 -0.00060736753 -0.0051521723 0.0025406746 0.00078939511 -13.803374 0 586900 -13.803374 -13.803374 -0.0012196033 -0.0011708569 -0.0018804598 -0.00060749331 -13.803374 0 587000 -13.803374 -13.803374 -5.6310904e-06 1.8746029e-05 -1.1510955e-05 -2.4128345e-05 -13.803374 0 587031 -13.803374 -13.803374 -3.7366004e-05 -2.6649183e-05 -1.5626722e-05 -6.9822106e-05 -13.803374 0 Loop time of 13.3668 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8030621246 -13.8033737681 -13.8033737681 Force two-norm initial, final = 0.0795788 2.47183e-07 Force max component initial, final = 0.0778744 2.25765e-07 Final line search alpha, max atom move = 1 2.25765e-07 Iterations, force evaluations = 652 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.029 | 13.029 | 13.029 | 0.0 | 97.47 Neigh | 0.068476 | 0.068476 | 0.068476 | 0.0 | 0.51 Comm | 0.07197 | 0.07197 | 0.07197 | 0.0 | 0.54 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.01 Other | | 0.1962 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137342 ave 137342 max 137342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137342 Ave neighs/atom = 1183.98 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 : 587031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587031 -13.795413 -13.795413 12.156211 -0.6498537 1.4222581 35.696229 -13.795413 0 587100 -13.796042 -13.796042 0.15125232 0.5753142 0.39729009 -0.51884733 -13.796042 0 587200 -13.796065 -13.796065 -0.16868305 -0.099590992 -0.082916872 -0.32354129 -13.796065 0 587300 -13.796066 -13.796066 -0.16256693 -0.066054753 -0.34424402 -0.077402014 -13.796066 0 587400 -13.796067 -13.796067 0.045970151 0.070911876 0.024877261 0.042121318 -13.796067 0 587500 -13.796067 -13.796067 -0.0038854535 -0.0042203701 -0.00718047 -0.00025552042 -13.796067 0 587600 -13.796067 -13.796067 -0.0009140465 -7.1039057e-05 -0.00081811987 -0.0018529806 -13.796067 0 587700 -13.796067 -13.796067 2.4840759e-06 3.7974867e-06 4.4440904e-06 -7.8934952e-07 -13.796067 0 587737 -13.796067 -13.796067 -2.4824745e-09 -2.4009316e-08 2.5085229e-08 -8.5233366e-09 -13.796067 0 Loop time of 14.2674 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7954130268 -13.7960668212 -13.7960668212 Force two-norm initial, final = 0.118025 6.69375e-09 Force max component initial, final = 0.115458 1.3591e-09 Final line search alpha, max atom move = 0.5 6.79552e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.886 | 13.886 | 13.886 | 0.0 | 97.32 Neigh | 0.092837 | 0.092837 | 0.092837 | 0.0 | 0.65 Comm | 0.077977 | 0.077977 | 0.077977 | 0.0 | 0.55 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.01 Other | | 0.2098 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137278 ave 137278 max 137278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137278 Ave neighs/atom = 1183.43 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 : 587737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587737 -13.78692 -13.78692 14.083413 -1.7606159 2.1312176 41.879636 -13.78692 0 587800 -13.78777 -13.78777 -0.29569813 -0.12140205 -0.2079513 -0.55774103 -13.78777 0 587900 -13.787786 -13.787786 -0.57548733 -0.93731791 -0.62998408 -0.15916 -13.787786 0 588000 -13.787786 -13.787786 -0.0079431161 0.0018363553 -0.019280914 -0.0063847894 -13.787786 0 588100 -13.787786 -13.787786 0.0078706898 0.0032243751 0.030965545 -0.01057785 -13.787786 0 588200 -13.787786 -13.787786 -0.0025519487 0.013351144 -0.001497334 -0.019509656 -13.787786 0 588300 -13.787786 -13.787786 -1.6001912e-05 8.6646052e-05 -6.157811e-05 -7.3073678e-05 -13.787786 0 588400 -13.787786 -13.787786 -3.07199e-06 1.1377262e-05 3.959578e-05 -6.0189012e-05 -13.787786 0 588443 -13.787786 -13.787786 -3.2093225e-08 -5.2175551e-08 4.2364946e-09 -4.8340618e-08 -13.787786 0 Loop time of 14.0233 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7869201963 -13.7877862762 -13.7877862762 Force two-norm initial, final = 0.138617 1.93776e-08 Force max component initial, final = 0.13551 4.20627e-09 Final line search alpha, max atom move = 0.5 2.10313e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.675 | 13.675 | 13.675 | 0.0 | 97.52 Neigh | 0.06541 | 0.06541 | 0.06541 | 0.0 | 0.47 Comm | 0.075539 | 0.075539 | 0.075539 | 0.0 | 0.54 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.01 Other | | 0.2058 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137174 ave 137174 max 137174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137174 Ave neighs/atom = 1182.53 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 : 588443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588443 -13.778576 -13.778576 14.313028 -2.5625837 2.3743007 43.127367 -13.778576 0 588500 -13.779447 -13.779447 -0.8257306 -0.54253912 0.37735809 -2.3120108 -13.779447 0 588600 -13.779473 -13.779473 -0.1415459 -0.19366866 -0.16823391 -0.062735132 -13.779473 0 588700 -13.779473 -13.779473 -0.084824904 -0.15395172 0.067333934 -0.16785692 -13.779473 0 588800 -13.779474 -13.779474 0.0085898374 -0.0057440788 -0.00052610018 0.032039691 -13.779474 0 588900 -13.779474 -13.779474 -0.018481038 0.029654895 -0.018748413 -0.066349596 -13.779474 0 589000 -13.779474 -13.779474 -0.0019337269 0.02213188 0.02145278 -0.049385841 -13.779474 0 589100 -13.779474 -13.779474 0.0016263639 0.0015144698 0.0074929224 -0.0041283005 -13.779474 0 589200 -13.779474 -13.779474 -0.00045343939 0.00063447051 -0.00065138578 -0.0013434029 -13.779474 0 589300 -13.779474 -13.779474 0.00034332841 0.000612665 -0.00050297154 0.00092029178 -13.779474 0 589400 -13.779474 -13.779474 3.3109348e-06 3.6356664e-06 1.6123046e-06 4.6848334e-06 -13.779474 0 589500 -13.779474 -13.779474 -1.2831399e-06 -1.3305275e-06 -1.2842891e-06 -1.234603e-06 -13.779474 0 589542 -13.779474 -13.779474 -1.3963828e-08 -2.5642965e-07 -2.5877047e-07 4.7330863e-07 -13.779474 0 Loop time of 22.0388 on 1 procs for 1099 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7785759565 -13.7794739815 -13.7794739815 Force two-norm initial, final = 0.14289 3.47258e-09 Force max component initial, final = 0.13961 1.53209e-09 Final line search alpha, max atom move = 0.5 7.66045e-10 Iterations, force evaluations = 1099 2195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.525 | 21.525 | 21.525 | 0.0 | 97.67 Neigh | 0.070126 | 0.070126 | 0.070126 | 0.0 | 0.32 Comm | 0.11673 | 0.11673 | 0.11673 | 0.0 | 0.53 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.0015261 | 0.0015261 | 0.0015261 | 0.0 | 0.01 Other | | 0.3252 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137100 ave 137100 max 137100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137100 Ave neighs/atom = 1181.9 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 : 589542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589542 -13.775828 -13.775828 5.7674159 1.328356 -1.4350893 17.408981 -13.775828 0 589600 -13.77598 -13.77598 -1.3997895 -2.5266362 -0.55806668 -1.1146655 -13.77598 0 589700 -13.775983 -13.775983 -0.025609733 0.067649142 -0.040864398 -0.10361394 -13.775983 0 589800 -13.775983 -13.775983 -0.0076045178 -0.036030744 0.035930274 -0.022713083 -13.775983 0 589900 -13.775983 -13.775983 -0.00030872904 -0.00036566983 0.00012791865 -0.00068843593 -13.775983 0 590000 -13.775983 -13.775983 -0.0018855327 -0.0050894468 0.0022847753 -0.0028519265 -13.775983 0 590100 -13.775983 -13.775983 0.001736269 -0.00016334605 0.0027885781 0.0025835749 -13.775983 0 590200 -13.775983 -13.775983 -0.0027210995 -0.0041869225 -0.0012666248 -0.0027097512 -13.775983 0 590300 -13.775983 -13.775983 -0.0017320754 -0.0014630622 -0.0016065588 -0.0021266052 -13.775983 0 590400 -13.775983 -13.775983 -8.1696052e-05 -3.6861291e-05 0.00012670296 -0.00033492982 -13.775983 0 590465 -13.775983 -13.775983 -0.0001798087 -0.00015084612 -0.00013497693 -0.00025360306 -13.775983 0 Loop time of 18.6303 on 1 procs for 923 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.775827681 -13.7759827207 -13.7759827207 Force two-norm initial, final = 0.0578452 1.4516e-06 Force max component initial, final = 0.0563822 8.21327e-07 Final line search alpha, max atom move = 1 8.21327e-07 Iterations, force evaluations = 923 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.234 | 18.234 | 18.234 | 0.0 | 97.87 Neigh | 0.023585 | 0.023585 | 0.023585 | 0.0 | 0.13 Comm | 0.096481 | 0.096481 | 0.096481 | 0.0 | 0.52 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.0013909 | 0.0013909 | 0.0013909 | 0.0 | 0.01 Other | | 0.2749 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137052 ave 137052 max 137052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137052 Ave neighs/atom = 1181.48 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 : 590465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590465 -13.767323 -13.767323 13.703199 -2.6627333 1.8458264 41.926503 -13.767323 0 590500 -13.768118 -13.768118 -0.54987641 -0.28444594 -1.0437371 -0.3214462 -13.768118 0 590600 -13.768154 -13.768154 0.027388983 0.058601787 0.038309322 -0.014744161 -13.768154 0 590700 -13.768154 -13.768154 0.04498441 0.028161641 0.048940019 0.057851571 -13.768154 0 590800 -13.768154 -13.768154 0.036338345 0.037212097 0.0087189369 0.063084002 -13.768154 0 590900 -13.768154 -13.768154 -0.00015786732 -0.0006195952 0.0043351161 -0.0041891228 -13.768154 0 591000 -13.768154 -13.768154 -6.2666045e-05 -0.00021869991 -0.0001196811 0.00015038288 -13.768154 0 591100 -13.768154 -13.768154 -1.1541661e-05 -6.7547454e-06 -2.3370897e-05 -4.4993409e-06 -13.768154 0 591176 -13.768154 -13.768154 -9.5235139e-09 -1.9052505e-07 1.6728178e-06 -1.5108633e-06 -13.768154 0 Loop time of 14.3746 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7673233453 -13.7681541829 -13.7681541829 Force two-norm initial, final = 0.138865 1.08742e-08 Force max component initial, final = 0.135815 5.4211e-09 Final line search alpha, max atom move = 0.5 2.71055e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.038 | 14.038 | 14.038 | 0.0 | 97.66 Neigh | 0.047029 | 0.047029 | 0.047029 | 0.0 | 0.33 Comm | 0.076608 | 0.076608 | 0.076608 | 0.0 | 0.53 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.01 Other | | 0.2118 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137028 ave 137028 max 137028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137028 Ave neighs/atom = 1181.28 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 : 591176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591176 -13.760643 -13.760643 12.02716 -2.794876 1.6613545 37.215002 -13.760643 0 591200 -13.761232 -13.761232 0.69680934 5.1808317 0.37638776 -3.4667914 -13.761232 0 591300 -13.761296 -13.761296 0.18668034 0.71144654 -0.14111784 -0.010287677 -13.761296 0 591400 -13.761297 -13.761297 0.1108089 0.12140122 0.16514358 0.0458819 -13.761297 0 591500 -13.761297 -13.761297 -0.0030275304 -0.0023258174 0.0041881244 -0.010944898 -13.761297 0 591600 -13.761297 -13.761297 0.00142272 0.0069360567 0.0029107455 -0.0055786421 -13.761297 0 591700 -13.761297 -13.761297 -5.0767762e-06 -2.7541495e-06 1.2238485e-06 -1.3700028e-05 -13.761297 0 591800 -13.761297 -13.761297 -3.2244467e-05 -4.364339e-05 -4.5247823e-05 -7.8421872e-06 -13.761297 0 591900 -13.761297 -13.761297 3.3470955e-07 1.4565597e-07 3.358198e-07 5.2265288e-07 -13.761297 0 591984 -13.761297 -13.761297 3.8814776e-08 -1.0014938e-07 -1.4818634e-08 2.3141234e-07 -13.761297 0 Loop time of 16.329 on 1 procs for 808 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7606428416 -13.7612971136 -13.7612971136 Force two-norm initial, final = 0.123359 8.61991e-10 Force max component initial, final = 0.120609 7.49966e-10 Final line search alpha, max atom move = 1 7.49966e-10 Iterations, force evaluations = 808 1613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.942 | 15.942 | 15.942 | 0.0 | 97.63 Neigh | 0.059637 | 0.059637 | 0.059637 | 0.0 | 0.37 Comm | 0.086617 | 0.086617 | 0.086617 | 0.0 | 0.53 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.001143 | 0.001143 | 0.001143 | 0.0 | 0.01 Other | | 0.2392 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136909 ave 136909 max 136909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136909 Ave neighs/atom = 1180.25 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 : 591984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591984 -13.755038 -13.755038 10.14397 -2.6818022 1.443851 31.669862 -13.755038 0 592000 -13.755454 -13.755454 -1.0110346 5.892634 -5.9132248 -3.0125128 -13.755454 0 592100 -13.755501 -13.755501 -1.2880355 -1.3840529 -0.82183122 -1.6582224 -13.755501 0 592200 -13.755507 -13.755507 0.095183276 0.024237374 -0.0026707975 0.26398325 -13.755507 0 592300 -13.75551 -13.75551 0.1169323 0.0077655068 0.15753976 0.18549162 -13.75551 0 592400 -13.755514 -13.755514 -0.07879832 0.075276525 -0.082418359 -0.22925312 -13.755514 0 592500 -13.755514 -13.755514 -0.026671478 -0.036514748 0.012629793 -0.056129478 -13.755514 0 592600 -13.755514 -13.755514 -0.00083564494 0.000175647 -0.00027142931 -0.0024111525 -13.755514 0 592700 -13.755514 -13.755514 -0.00017527877 -0.001103067 -0.00020624877 0.0007834794 -13.755514 0 592800 -13.755514 -13.755514 -6.1625257e-05 4.7985878e-05 -0.00078360865 0.000550747 -13.755514 0 592900 -13.755514 -13.755514 -0.00010008176 -0.00057330657 -0.00042004597 0.00069310726 -13.755514 0 592937 -13.755514 -13.755514 0.00011018835 -0.00064571236 0.00023759729 0.00073868013 -13.755514 0 Loop time of 18.7723 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 = -13.7550383089 -13.7555143314 -13.7555143314 Force two-norm initial, final = 0.105061 3.82218e-06 Force max component initial, final = 0.102682 2.39498e-06 Final line search alpha, max atom move = 1 2.39498e-06 Iterations, force evaluations = 953 1905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.346 | 18.346 | 18.346 | 0.0 | 97.73 Neigh | 0.049747 | 0.049747 | 0.049747 | 0.0 | 0.27 Comm | 0.09921 | 0.09921 | 0.09921 | 0.0 | 0.53 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.00 Modify | 0.0013447 | 0.0013447 | 0.0013447 | 0.0 | 0.01 Other | | 0.2755 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136917 ave 136917 max 136917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136917 Ave neighs/atom = 1180.32 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 : 592937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592937 -13.750511 -13.750511 8.1991253 -2.3856272 1.166524 25.816479 -13.750511 0 593000 -13.750822 -13.750822 -0.17630557 1.2422835 -1.5106424 -0.26055789 -13.750822 0 593100 -13.750829 -13.750829 0.013314071 0.013334242 0.0022523118 0.024355657 -13.750829 0 593200 -13.750829 -13.750829 0.0017588033 -0.0039951378 -0.044856932 0.05412848 -13.750829 0 593300 -13.750829 -13.750829 0.028212332 0.066148652 0.030239616 -0.011751272 -13.750829 0 593400 -13.750829 -13.750829 -0.0016088283 -0.036897799 0.027413492 0.0046578218 -13.750829 0 593500 -13.750829 -13.750829 0.0051649913 0.00038820893 0.0067156976 0.0083910674 -13.750829 0 593600 -13.750829 -13.750829 0.00073762595 0.0012425293 0.00013275653 0.00083759203 -13.750829 0 593700 -13.750829 -13.750829 0.00011949387 0.00087667887 0.00052624816 -0.0010444454 -13.750829 0 593800 -13.750829 -13.750829 -7.5279991e-05 -9.3517047e-05 -7.8709719e-05 -5.3613209e-05 -13.750829 0 593900 -13.750829 -13.750829 1.9507759e-06 -1.845249e-06 5.8824813e-07 7.1093284e-06 -13.750829 0 593992 -13.750829 -13.750829 -4.335658e-09 -4.8898791e-09 -5.7604258e-09 -2.3566692e-09 -13.750829 0 Loop time of 20.8721 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7505106291 -13.7508292517 -13.7508292517 Force two-norm initial, final = 0.0856966 9.03112e-11 Force max component initial, final = 0.0837355 1.86891e-11 Final line search alpha, max atom move = 0.5 9.34457e-12 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.416 | 20.416 | 20.416 | 0.0 | 97.82 Neigh | 0.039615 | 0.039615 | 0.039615 | 0.0 | 0.19 Comm | 0.10873 | 0.10873 | 0.10873 | 0.0 | 0.52 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.0014451 | 0.0014451 | 0.0014451 | 0.0 | 0.01 Other | | 0.3058 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136805 ave 136805 max 136805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136805 Ave neighs/atom = 1179.35 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 : 593992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593992 -13.747037 -13.747037 6.2887699 -1.9194432 0.92523739 19.860515 -13.747037 0 594000 -13.747164 -13.747164 -0.26365637 0.66988448 0.53329391 -1.9941475 -13.747164 0 594100 -13.747223 -13.747223 -0.14942843 -0.78032535 -0.092044141 0.42408419 -13.747223 0 594200 -13.747227 -13.747227 0.2674835 0.6493076 -0.012469636 0.16561253 -13.747227 0 594300 -13.747228 -13.747228 -0.11034937 -0.19776904 0.062238398 -0.19551748 -13.747228 0 594400 -13.747228 -13.747228 -0.028878657 -0.029224203 -0.032313391 -0.025098378 -13.747228 0 594500 -13.747228 -13.747228 -0.033121975 -0.03969332 -0.027753047 -0.031919559 -13.747228 0 594600 -13.747228 -13.747228 -0.011478922 -0.016919355 -0.01163817 -0.0058792417 -13.747228 0 594700 -13.747228 -13.747228 -0.0078049069 -0.0055695531 -0.008412753 -0.0094324146 -13.747228 0 594800 -13.747228 -13.747228 -0.00015782082 0.00061975473 0.00053912695 -0.0016323442 -13.747228 0 594900 -13.747228 -13.747228 -5.0926926e-05 -0.0001551871 -0.00013789425 0.00014030057 -13.747228 0 595000 -13.747228 -13.747228 8.550288e-05 -2.1257014e-07 7.3873175e-06 0.00024933389 -13.747228 0 595100 -13.747228 -13.747228 -0.00016880498 -0.00033591789 -0.00016629245 -4.2046072e-06 -13.747228 0 595200 -13.747228 -13.747228 -1.9930813e-06 2.9953416e-06 -2.3983944e-06 -6.5761913e-06 -13.747228 0 595300 -13.747228 -13.747228 5.5771149e-09 2.7664182e-08 9.490772e-09 -2.0423609e-08 -13.747228 0 595400 -13.747228 -13.747228 5.7021704e-11 7.5694461e-11 5.6849307e-11 3.8521343e-11 -13.747228 0 595454 -13.747228 -13.747228 3.6134116e-10 7.4236823e-11 4.6194506e-10 5.478416e-10 -13.747228 0 Loop time of 29.2027 on 1 procs for 1462 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7470372767 -13.7472281988 -13.7472281988 Force two-norm initial, final = 0.0659587 2.36466e-12 Force max component initial, final = 0.0644375 1.77747e-12 Final line search alpha, max atom move = 1 1.77747e-12 Iterations, force evaluations = 1462 2922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.576 | 28.576 | 28.576 | 0.0 | 97.85 Neigh | 0.04571 | 0.04571 | 0.04571 | 0.0 | 0.16 Comm | 0.15114 | 0.15114 | 0.15114 | 0.0 | 0.52 Output | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.00 Modify | 0.0019994 | 0.0019994 | 0.0019994 | 0.0 | 0.01 Other | | 0.4277 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136789 ave 136789 max 136789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136789 Ave neighs/atom = 1179.22 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 : 595454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595454 -13.744588 -13.744588 4.409544 -1.4184973 0.65235013 13.994779 -13.744588 0 595500 -13.744681 -13.744681 1.6429773 1.1749226 1.9651725 1.7888367 -13.744681 0 595600 -13.744685 -13.744685 0.011437725 0.067148234 -0.079028379 0.04619332 -13.744685 0 595700 -13.744685 -13.744685 -0.027401984 -0.013588499 -0.067287442 -0.0013300094 -13.744685 0 595800 -13.744685 -13.744685 -0.0025295045 -0.0058433108 -0.00082765053 -0.00091755222 -13.744685 0 595842 -13.744685 -13.744685 -4.7236865e-06 3.8225047e-06 -2.1494316e-05 3.5007517e-06 -13.744685 0 Loop time of 7.69699 on 1 procs for 388 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7445884517 -13.7446845989 -13.7446845989 Force two-norm initial, final = 0.0465007 1.35685e-06 Force max component initial, final = 0.0454173 2.95076e-07 Final line search alpha, max atom move = 0.5 1.47538e-07 Iterations, force evaluations = 388 773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5148 | 7.5148 | 7.5148 | 0.0 | 97.63 Neigh | 0.02594 | 0.02594 | 0.02594 | 0.0 | 0.34 Comm | 0.041301 | 0.041301 | 0.041301 | 0.0 | 0.54 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.01 Other | | 0.1142 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136829 ave 136829 max 136829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136829 Ave neighs/atom = 1179.56 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 : 595842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595842 -13.743138 -13.743138 2.5706601 -0.88356098 0.357975 8.2375663 -13.743138 0 595900 -13.743171 -13.743171 0.031741828 0.07062782 0.016531827 0.0080658385 -13.743171 0 596000 -13.743172 -13.743172 0.00076756849 0.0034094381 0.0040017706 -0.0051085033 -13.743172 0 596100 -13.743172 -13.743172 0.0021850563 0.0013841608 0.0035229484 0.0016480598 -13.743172 0 596200 -13.743172 -13.743172 3.7655111e-07 6.1341837e-06 -4.7703632e-06 -2.3416714e-07 -13.743172 0 596300 -13.743172 -13.743172 -0.00012496541 -0.00011981998 -9.0695859e-05 -0.00016438038 -13.743172 0 596400 -13.743172 -13.743172 3.750557e-06 5.6625477e-06 8.1413722e-06 -2.5522489e-06 -13.743172 0 596500 -13.743172 -13.743172 2.3561033e-09 -6.0566087e-08 -9.0047173e-08 1.5768157e-07 -13.743172 0 596548 -13.743172 -13.743172 5.6731367e-10 7.4658341e-09 -8.7293035e-09 2.9654104e-09 -13.743172 0 Loop time of 14.0994 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7431376325 -13.743171668 -13.743171668 Force two-norm initial, final = 0.027388 5.40223e-10 Force max component initial, final = 0.0267381 9.43692e-11 Final line search alpha, max atom move = 0.5 4.71846e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.796 | 13.796 | 13.796 | 0.0 | 97.85 Neigh | 0.019478 | 0.019478 | 0.019478 | 0.0 | 0.14 Comm | 0.073939 | 0.073939 | 0.073939 | 0.0 | 0.52 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.01 Other | | 0.2083 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136869 ave 136869 max 136869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136869 Ave neighs/atom = 1179.91 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 : 596548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596548 -13.742668 -13.742668 0.85513568 -0.26349478 0.1218311 2.7070707 -13.742668 0 596600 -13.742671 -13.742671 -0.076616938 -0.19211103 -0.084256842 0.046517056 -13.742671 0 596700 -13.742671 -13.742671 -0.0062836297 -0.0048035334 -0.010205901 -0.0038414544 -13.742671 0 596800 -13.742671 -13.742671 -0.021332995 -0.01460344 -0.02940212 -0.019993424 -13.742671 0 596900 -13.742671 -13.742671 0.0016452706 0.0020851509 0.0021733405 0.00067732025 -13.742671 0 597000 -13.742671 -13.742671 -3.9061145e-05 -4.963659e-05 3.9993562e-05 -0.00010754041 -13.742671 0 597100 -13.742671 -13.742671 -9.3623855e-07 -8.0745167e-07 -4.4208649e-06 2.419601e-06 -13.742671 0 597176 -13.742671 -13.742671 -2.5331117e-07 -1.9094181e-07 5.5930435e-08 -6.2492213e-07 -13.742671 0 Loop time of 12.6253 on 1 procs for 628 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7426676357 -13.7426713582 -13.7426713582 Force two-norm initial, final = 0.00899153 2.34399e-09 Force max component initial, final = 0.00878774 2.02864e-09 Final line search alpha, max atom move = 1 2.02864e-09 Iterations, force evaluations = 628 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.361 | 12.361 | 12.361 | 0.0 | 97.91 Neigh | 0.010116 | 0.010116 | 0.010116 | 0.0 | 0.08 Comm | 0.065617 | 0.065617 | 0.065617 | 0.0 | 0.52 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.00 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.01 Other | | 0.1873 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136739 ave 136739 max 136739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136739 Ave neighs/atom = 1178.78 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597176 -13.743174 -13.743174 -0.83486079 0.31205073 -0.12252448 -2.6941086 -13.743174 0 597200 -13.743177 -13.743177 -0.014792136 -0.0033271298 -0.21983676 0.17878748 -13.743177 0 597300 -13.743178 -13.743178 0.00049705075 0.00010301049 0.00091466222 0.00047347954 -13.743178 0 597400 -13.743178 -13.743178 -0.00047373866 -0.00077018988 0.00019016453 -0.00084119063 -13.743178 0 597459 -13.743178 -13.743178 3.3595216e-06 -4.3632584e-06 1.5654535e-06 1.287637e-05 -13.743178 0 Loop time of 5.73633 on 1 procs for 283 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7431737697 -13.7431775306 -13.7431775306 Force two-norm initial, final = 0.00896586 8.00882e-08 Force max component initial, final = 0.00874598 4.1801e-08 Final line search alpha, max atom move = 1 4.1801e-08 Iterations, force evaluations = 283 565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6162 | 5.6162 | 5.6162 | 0.0 | 97.91 Neigh | 0.0049949 | 0.0049949 | 0.0049949 | 0.0 | 0.09 Comm | 0.029816 | 0.029816 | 0.029816 | 0.0 | 0.52 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.01 Other | | 0.08478 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136715 ave 136715 max 136715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136715 Ave neighs/atom = 1178.58 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597459 -13.744663 -13.744663 -2.4719954 0.86367549 -0.36973522 -7.9099264 -13.744663 0 597500 -13.744694 -13.744694 -0.079243144 -0.08908523 -0.25339751 0.10475331 -13.744694 0 597600 -13.744696 -13.744696 -0.12058111 -0.087760645 -0.25187754 -0.022105146 -13.744696 0 597700 -13.744696 -13.744696 0.065970007 -0.010329457 0.092532274 0.1157072 -13.744696 0 597800 -13.744696 -13.744696 0.0028451129 -0.098029964 0.0702133 0.036352003 -13.744696 0 597900 -13.744696 -13.744696 0.011845189 0.01781151 0.0089091887 0.0088148678 -13.744696 0 598000 -13.744696 -13.744696 0.0028796889 0.0030222279 0.0023919551 0.0032248837 -13.744696 0 598100 -13.744696 -13.744696 0.0081672232 0.0046447325 -0.0013026531 0.02115959 -13.744696 0 598200 -13.744696 -13.744696 0.0026195351 0.0026189357 0.0028735179 0.0023661518 -13.744696 0 598300 -13.744696 -13.744696 -0.00044617996 -0.00077614247 -0.00020094387 -0.00036145353 -13.744696 0 598400 -13.744696 -13.744696 -2.2415385e-05 4.3864133e-05 -8.7943855e-05 -2.3166434e-05 -13.744696 0 598500 -13.744696 -13.744696 9.6417828e-06 1.3058122e-05 5.7095409e-06 1.0157686e-05 -13.744696 0 598514 -13.744696 -13.744696 4.3055161e-07 -2.7719746e-07 1.2274047e-06 3.4144762e-07 -13.744696 0 Loop time of 21.1733 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7446631273 -13.7446964387 -13.7446964387 Force two-norm initial, final = 0.0263113 1.04274e-08 Force max component initial, final = 0.0256774 3.98405e-09 Final line search alpha, max atom move = 0.5 1.99202e-09 Iterations, force evaluations = 1055 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.734 | 20.734 | 20.734 | 0.0 | 97.92 Neigh | 0.014295 | 0.014295 | 0.014295 | 0.0 | 0.07 Comm | 0.10959 | 0.10959 | 0.10959 | 0.0 | 0.52 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.0014298 | 0.0014298 | 0.0014298 | 0.0 | 0.01 Other | | 0.314 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136803 ave 136803 max 136803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136803 Ave neighs/atom = 1179.34 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 : 598514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598514 -13.747155 -13.747155 -4.1078248 1.3440922 -0.5849659 -13.082601 -13.747155 0 598600 -13.747246 -13.747246 0.08586532 -0.018215072 0.14485411 0.13095692 -13.747246 0 598700 -13.747247 -13.747247 0.0065410273 0.016429429 0.0080654294 -0.0048717761 -13.747247 0 598800 -13.747247 -13.747247 -0.019249013 -0.0042441243 -0.041416533 -0.012086382 -13.747247 0 598900 -13.747247 -13.747247 0.00096412871 0.0014719336 0.0020831171 -0.00066266458 -13.747247 0 599000 -13.747247 -13.747247 0.0024555837 0.0037194768 0.0030092674 0.00063800701 -13.747247 0 599100 -13.747247 -13.747247 0.00024469815 0.00020083005 0.00025357458 0.00027968983 -13.747247 0 599200 -13.747247 -13.747247 9.5590451e-05 2.6001624e-05 -5.3557272e-05 0.000314327 -13.747247 0 599227 -13.747247 -13.747247 2.0523152e-05 4.3598727e-05 1.2086605e-05 5.8841248e-06 -13.747247 0 Loop time of 14.0654 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7471545237 -13.7472466919 -13.7472466919 Force two-norm initial, final = 0.0434763 1.59659e-07 Force max component initial, final = 0.0424645 1.41489e-07 Final line search alpha, max atom move = 0.5 7.07444e-08 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.759 | 13.759 | 13.759 | 0.0 | 97.83 Neigh | 0.023876 | 0.023876 | 0.023876 | 0.0 | 0.17 Comm | 0.073426 | 0.073426 | 0.073426 | 0.0 | 0.52 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.01 Other | | 0.2074 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136739 ave 136739 max 136739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136739 Ave neighs/atom = 1178.78 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 : 599227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599227 -13.750675 -13.750675 -5.7363467 1.7464092 -0.8380914 -18.117358 -13.750675 0 599300 -13.750851 -13.750851 0.090063984 -0.52277505 -0.28183825 1.0748052 -13.750851 0 599400 -13.750855 -13.750855 0.053844109 0.011062757 0.08517527 0.0652943 -13.750855 0 599500 -13.750855 -13.750855 0.016332558 0.03842415 -0.013350281 0.023923805 -13.750855 0 599600 -13.750855 -13.750855 -0.0074423613 -0.005696817 -0.010751004 -0.0058792632 -13.750855 0 599700 -13.750855 -13.750855 -0.00060606556 -0.0049259653 0.017050868 -0.0139431 -13.750855 0 599800 -13.750855 -13.750855 0.002677549 0.0062453032 -0.00079884984 0.0025861938 -13.750855 0 599900 -13.750855 -13.750855 -0.0056145401 -0.008726172 -0.0029112351 -0.0052062133 -13.750855 0 599934 -13.750855 -13.750855 0.00035776927 0.000359237 0.00035710643 0.00035696437 -13.750855 0 Loop time of 14.1363 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7506750047 -13.7508548319 -13.7508548319 Force two-norm initial, final = 0.0601691 2.56944e-06 Force max component initial, final = 0.0587963 1.16552e-06 Final line search alpha, max atom move = 0.5 5.82758e-07 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.816 | 13.816 | 13.816 | 0.0 | 97.73 Neigh | 0.037121 | 0.037121 | 0.037121 | 0.0 | 0.26 Comm | 0.074246 | 0.074246 | 0.074246 | 0.0 | 0.53 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.01 Other | | 0.2076 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136723 ave 136723 max 136723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136723 Ave neighs/atom = 1178.65 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 : 599934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599934 -13.755252 -13.755252 -7.2847581 2.0811165 -1.0276211 -22.90777 -13.755252 0 600000 -13.755541 -13.755541 0.60558673 0.97272374 -0.49941081 1.3434473 -13.755541 0 600100 -13.755546 -13.755546 0.0080529826 0.011374901 0.01151184 0.0012722062 -13.755546 0 600200 -13.755546 -13.755546 0.0087045069 0.0033229189 0.0026142428 0.020176359 -13.755546 0 600300 -13.755546 -13.755546 -0.0025936276 -0.0046028774 -0.0013002879 -0.0018777176 -13.755546 0 600400 -13.755546 -13.755546 0.0015266461 0.002505994 0.0010120745 0.0010618699 -13.755546 0 600500 -13.755546 -13.755546 -0.00096443703 -0.00084417745 -0.00073827376 -0.0013108599 -13.755546 0 600600 -13.755546 -13.755546 5.8338296e-05 -2.4532639e-05 0.00013047271 6.9074816e-05 -13.755546 0 600640 -13.755546 -13.755546 -8.8385491e-08 -1.9207623e-07 -3.4154342e-07 2.6846317e-07 -13.755546 0 Loop time of 14.0857 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7552521128 -13.7555463497 -13.7555463497 Force two-norm initial, final = 0.0760372 6.28461e-08 Force max component initial, final = 0.0743243 1.90008e-08 Final line search alpha, max atom move = 0.5 9.50039e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.749 | 13.749 | 13.749 | 0.0 | 97.61 Neigh | 0.055602 | 0.055602 | 0.055602 | 0.0 | 0.39 Comm | 0.074463 | 0.074463 | 0.074463 | 0.0 | 0.53 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.01 Other | | 0.2049 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136867 ave 136867 max 136867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136867 Ave neighs/atom = 1179.89 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 : 600640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600640 -13.760902 -13.760902 -8.8147573 2.2549805 -1.2483612 -27.450891 -13.760902 0 600700 -13.761317 -13.761317 0.33053513 1.0776769 -1.2097535 1.1236819 -13.761317 0 600800 -13.76133 -13.76133 0.40768857 1.1489247 0.47303273 -0.39889178 -13.76133 0 600900 -13.761333 -13.761333 0.053269169 -0.10508388 -0.066586586 0.33147797 -13.761333 0 601000 -13.761334 -13.761334 -0.059891527 -0.37502657 -0.55908206 0.75443405 -13.761334 0 601100 -13.761335 -13.761335 0.0041176679 -0.016488207 0.03147213 -0.0026309191 -13.761335 0 601200 -13.761335 -13.761335 0.00022099438 0.0050206204 -0.0063540992 0.001996462 -13.761335 0 601300 -13.761335 -13.761335 -0.00047793844 -0.0013704218 0.0012227656 -0.0012861591 -13.761335 0 601400 -13.761335 -13.761335 -0.00073015315 0.00016596292 0.00070247274 -0.0030588951 -13.761335 0 601500 -13.761335 -13.761335 -1.3403836e-05 -7.9891119e-05 -6.1300798e-05 0.00010098041 -13.761335 0 601600 -13.761335 -13.761335 9.3169395e-08 4.6256714e-06 2.9270289e-06 -7.2731921e-06 -13.761335 0 601700 -13.761335 -13.761335 3.2248296e-09 -3.5907001e-08 2.7085629e-08 1.8495861e-08 -13.761335 0 601703 -13.761335 -13.761335 4.0078925e-10 1.0685067e-09 1.4345775e-10 -9.5967343e-12 -13.761335 0 Loop time of 21.1582 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7609024368 -13.7613347546 -13.7613347546 Force two-norm initial, final = 0.091052 8.08965e-11 Force max component initial, final = 0.0890366 1.97769e-11 Final line search alpha, max atom move = 0.5 9.88847e-12 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.671 | 20.671 | 20.671 | 0.0 | 97.70 Neigh | 0.060586 | 0.060586 | 0.060586 | 0.0 | 0.29 Comm | 0.11228 | 0.11228 | 0.11228 | 0.0 | 0.53 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.0014634 | 0.0014634 | 0.0014634 | 0.0 | 0.01 Other | | 0.312 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136843 ave 136843 max 136843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136843 Ave neighs/atom = 1179.68 Neighbor list builds = 26 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601703 -13.767612 -13.767612 -10.254046 2.2485893 -1.4086388 -31.602088 -13.767612 0 601800 -13.768189 -13.768189 -0.30131308 -0.47633907 0.52017372 -0.94777388 -13.768189 0 601900 -13.768196 -13.768196 0.3053629 0.64357421 0.24878393 0.023730561 -13.768196 0 602000 -13.768197 -13.768197 0.058527096 0.041423961 -0.0026808304 0.13683816 -13.768197 0 602100 -13.768197 -13.768197 0.049998397 0.02327069 -0.019856845 0.14658135 -13.768197 0 602200 -13.768197 -13.768197 -0.0025790763 -0.022670381 -0.0033221286 0.01825528 -13.768197 0 602300 -13.768197 -13.768197 -0.0030911762 -0.0045523163 -0.0072512895 0.0025300773 -13.768197 0 602374 -13.768197 -13.768197 -0.00035055182 -0.00040920983 0.0014684741 -0.0021109197 -13.768197 0 Loop time of 13.5693 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7676120947 -13.7681971404 -13.7681971404 Force two-norm initial, final = 0.104725 8.44532e-06 Force max component initial, final = 0.102463 6.8443e-06 Final line search alpha, max atom move = 1 6.8443e-06 Iterations, force evaluations = 671 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.209 | 13.209 | 13.209 | 0.0 | 97.34 Neigh | 0.085437 | 0.085437 | 0.085437 | 0.0 | 0.63 Comm | 0.074152 | 0.074152 | 0.074152 | 0.0 | 0.55 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.01 Other | | 0.2 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137034 ave 137034 max 137034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137034 Ave neighs/atom = 1181.33 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 : 602374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602374 -13.775296 -13.775296 -11.46536 2.1086879 -1.5311792 -34.973588 -13.775296 0 602400 -13.775953 -13.775953 -2.7244831 -4.643234 -4.8808566 1.3506412 -13.775953 0 602500 -13.776025 -13.776025 -1.2494465 -0.83280575 -2.5609167 -0.35461709 -13.776025 0 602600 -13.776029 -13.776029 0.10686248 0.16102611 0.010575317 0.14898601 -13.776029 0 602700 -13.776029 -13.776029 0.0097794766 0.074018308 0.033758722 -0.0784386 -13.776029 0 602800 -13.776029 -13.776029 0.009866072 0.018272012 0.0057928456 0.0055333587 -13.776029 0 602900 -13.776029 -13.776029 -0.0010746327 -0.0016432577 -0.0010458984 -0.00053474203 -13.776029 0 603000 -13.776029 -13.776029 0.0030975594 0.004653361 0.0016684259 0.0029708912 -13.776029 0 603090 -13.776029 -13.776029 3.6923024e-06 -4.8784618e-07 2.161964e-06 9.4027893e-06 -13.776029 0 Loop time of 14.4695 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7752961209 -13.7760293176 -13.7760293176 Force two-norm initial, final = 0.115813 7.71279e-08 Force max component initial, final = 0.113345 3.04742e-08 Final line search alpha, max atom move = 0.5 1.52371e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.108 | 14.108 | 14.108 | 0.0 | 97.50 Neigh | 0.069586 | 0.069586 | 0.069586 | 0.0 | 0.48 Comm | 0.077637 | 0.077637 | 0.077637 | 0.0 | 0.54 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.01 Other | | 0.2132 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137016 ave 137016 max 137016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137016 Ave neighs/atom = 1181.17 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 : 603090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603090 -13.783735 -13.783735 -12.237899 1.7935533 -1.4681003 -37.039151 -13.783735 0 603100 -13.784412 -13.784412 -3.274937 -2.1877885 -3.0972428 -4.5397797 -13.784412 0 603200 -13.784574 -13.784574 -1.5569017 -0.077975953 -2.9987726 -1.5939566 -13.784574 0 603300 -13.784577 -13.784577 0.036956825 0.021944119 0.069279623 0.019646734 -13.784577 0 603400 -13.784577 -13.784577 0.0025808345 0.0018687511 0.0033570372 0.0025167151 -13.784577 0 603500 -13.784577 -13.784577 -0.0011341438 0.0030275854 0.00096607007 -0.007396087 -13.784577 0 603600 -13.784577 -13.784577 -8.5781516e-05 0.0034039017 0.0083626693 -0.012023916 -13.784577 0 603700 -13.784577 -13.784577 -1.6364566e-05 0.00058810175 0.00028412109 -0.00092131654 -13.784577 0 603800 -13.784577 -13.784577 0.00023565611 0.00029994166 5.8544302e-05 0.00034848237 -13.784577 0 603900 -13.784577 -13.784577 1.0724099e-05 9.5995154e-06 5.3746815e-06 1.7198101e-05 -13.784577 0 604000 -13.784577 -13.784577 6.0520146e-08 3.7880897e-08 2.7530167e-08 1.1614937e-07 -13.784577 0 604035 -13.784577 -13.784577 -1.0839063e-08 -9.0955251e-09 -1.1316657e-09 -2.2289998e-08 -13.784577 0 Loop time of 19.0698 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 = -13.7837351363 -13.7845767143 -13.7845767143 Force two-norm initial, final = 0.122561 8.25052e-11 Force max component initial, final = 0.119983 7.22086e-11 Final line search alpha, max atom move = 1 7.22086e-11 Iterations, force evaluations = 945 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.585 | 18.585 | 18.585 | 0.0 | 97.46 Neigh | 0.098152 | 0.098152 | 0.098152 | 0.0 | 0.51 Comm | 0.10359 | 0.10359 | 0.10359 | 0.0 | 0.54 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.0013051 | 0.0013051 | 0.0013051 | 0.0 | 0.01 Other | | 0.2811 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137106 ave 137106 max 137106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137106 Ave neighs/atom = 1181.95 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 : 604035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604035 -13.792483 -13.792483 -12.466453 1.0479818 -1.2685642 -37.178778 -13.792483 0 604100 -13.793331 -13.793331 1.375006 1.7156771 -0.58441761 2.9937585 -13.793331 0 604200 -13.793342 -13.793342 0.076915335 0.15406942 0.055823658 0.020852927 -13.793342 0 604300 -13.793343 -13.793343 -0.2277705 -0.11965584 -0.16036785 -0.4032878 -13.793343 0 604400 -13.793343 -13.793343 -0.049231798 -0.063857657 -0.026816261 -0.057021475 -13.793343 0 604500 -13.793343 -13.793343 -0.028543568 -0.052476935 -0.021114768 -0.012039 -13.793343 0 604600 -13.793343 -13.793343 -0.011438757 -0.03626521 -0.012290001 0.014238941 -13.793343 0 604700 -13.793343 -13.793343 0.0029211456 -0.011313347 -0.010947726 0.03102451 -13.793343 0 604800 -13.793343 -13.793343 0.00053590728 8.2165113e-05 -0.00074222825 0.002267785 -13.793343 0 604900 -13.793343 -13.793343 -0.00017151037 7.9388937e-05 -4.616608e-05 -0.00054775398 -13.793343 0 605000 -13.793343 -13.793343 3.4219166e-06 3.4450507e-06 3.0580008e-06 3.7626983e-06 -13.793343 0 605100 -13.793343 -13.793343 -4.2959099e-08 -5.564688e-08 -3.9038098e-08 -3.419232e-08 -13.793343 0 605148 -13.793343 -13.793343 -8.591185e-10 -2.739253e-09 -8.6652111e-09 8.8271086e-09 -13.793343 0 Loop time of 22.5737 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.7924832391 -13.7933429215 -13.7933429215 Force two-norm initial, final = 0.1229 1.33692e-10 Force max component initial, final = 0.120375 2.85819e-11 Final line search alpha, max atom move = 0.5 1.42909e-11 Iterations, force evaluations = 1113 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.034 | 22.034 | 22.034 | 0.0 | 97.61 Neigh | 0.086031 | 0.086031 | 0.086031 | 0.0 | 0.38 Comm | 0.11995 | 0.11995 | 0.11995 | 0.0 | 0.53 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.0015306 | 0.0015306 | 0.0015306 | 0.0 | 0.01 Other | | 0.3317 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137230 ave 137230 max 137230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137230 Ave neighs/atom = 1183.02 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605148 -13.800768 -13.800768 -11.566876 0.045091032 -0.7300009 -34.015718 -13.800768 0 605200 -13.801463 -13.801463 -0.13446475 -0.24096467 -0.73611082 0.57368125 -13.801463 0 605300 -13.801493 -13.801493 0.078733363 -0.014364025 0.18153749 0.069026623 -13.801493 0 605400 -13.801493 -13.801493 0.12743437 0.1107535 -0.18308295 0.45463255 -13.801493 0 605500 -13.801494 -13.801494 0.02109225 0.064552672 -0.054449658 0.053173737 -13.801494 0 605600 -13.801495 -13.801495 -0.0026125878 -0.014177452 0.020126752 -0.013787063 -13.801495 0 605700 -13.801495 -13.801495 -0.016961866 -0.0093847653 -0.027333986 -0.014166848 -13.801495 0 605800 -13.801495 -13.801495 0.015823907 -0.0035978578 0.025568421 0.025501158 -13.801495 0 605900 -13.801495 -13.801495 0.0062141691 -0.0006266851 0.011219105 0.0080500873 -13.801495 0 605982 -13.801495 -13.801495 3.259943e-06 1.1948966e-05 3.26697e-05 -3.4838837e-05 -13.801495 0 Loop time of 16.5848 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.8007675192 -13.8014948465 -13.8014948465 Force two-norm initial, final = 0.112375 1.95886e-07 Force max component initial, final = 0.110081 1.12753e-07 Final line search alpha, max atom move = 0.5 5.63767e-08 Iterations, force evaluations = 834 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.164 | 16.164 | 16.164 | 0.0 | 97.46 Neigh | 0.089647 | 0.089647 | 0.089647 | 0.0 | 0.54 Comm | 0.088816 | 0.088816 | 0.088816 | 0.0 | 0.54 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 0.01 Other | | 0.2413 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137294 ave 137294 max 137294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137294 Ave neighs/atom = 1183.57 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 : 605982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605982 -13.807438 -13.807438 -9.1903167 -1.1940471 0.22770144 -26.604604 -13.807438 0 606000 -13.807814 -13.807814 0.27990987 0.68041697 0.35161285 -0.19230019 -13.807814 0 606100 -13.807879 -13.807879 -0.012213837 -0.19211308 -0.1954802 0.35095177 -13.807879 0 606200 -13.80788 -13.80788 -0.11537969 -0.18568474 -0.10640712 -0.054047223 -13.80788 0 606300 -13.80788 -13.80788 0.073360685 0.17433668 -0.0070207111 0.052766088 -13.80788 0 606400 -13.80788 -13.80788 -0.0035723439 -0.022451253 -0.0022841034 0.014018325 -13.80788 0 606500 -13.80788 -13.80788 -0.0035594453 -0.0044917403 0.0035288794 -0.0097154751 -13.80788 0 606600 -13.80788 -13.80788 0.01937477 0.014704996 0.034244042 0.0091752728 -13.80788 0 606700 -13.80788 -13.80788 -0.00035639413 -0.00050676066 -0.0003246473 -0.00023777442 -13.80788 0 606800 -13.80788 -13.80788 -7.4148645e-05 -0.00016766677 -0.00015428166 9.9502502e-05 -13.80788 0 606900 -13.80788 -13.80788 4.9548692e-05 5.7669271e-05 -0.00011067453 0.00020165133 -13.80788 0 607000 -13.80788 -13.80788 1.2536372e-06 1.6653727e-06 4.5935075e-07 1.6361883e-06 -13.80788 0 607066 -13.80788 -13.80788 -2.1226184e-09 -4.4332853e-09 1.3919128e-09 -3.3264827e-09 -13.80788 0 Loop time of 21.8638 on 1 procs for 1084 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8074379795 -13.8078804916 -13.8078804916 Force two-norm initial, final = 0.0879677 2.00841e-10 Force max component initial, final = 0.08606 5.09749e-11 Final line search alpha, max atom move = 0.5 2.54875e-11 Iterations, force evaluations = 1084 2163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.362 | 21.362 | 21.362 | 0.0 | 97.71 Neigh | 0.066594 | 0.066594 | 0.066594 | 0.0 | 0.30 Comm | 0.11408 | 0.11408 | 0.11408 | 0.0 | 0.52 Output | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.00 Modify | 0.0015182 | 0.0015182 | 0.0015182 | 0.0 | 0.01 Other | | 0.3188 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137310 ave 137310 max 137310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137310 Ave neighs/atom = 1183.71 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607066 -13.811199 -13.811199 -5.1274335 -2.4966609 1.6164929 -14.502133 -13.811199 0 607100 -13.81132 -13.81132 0.26699833 0.3435371 1.5959713 -1.1385134 -13.81132 0 607200 -13.811327 -13.811327 -0.046681669 -0.14194724 0.078271223 -0.076368988 -13.811327 0 607300 -13.811328 -13.811328 -0.031302865 -0.026984428 -0.02817557 -0.038748597 -13.811328 0 607400 -13.811328 -13.811328 -0.0073027703 -0.017371776 -0.021635233 0.017098698 -13.811328 0 607500 -13.811328 -13.811328 -0.0019299445 -0.0095525025 -0.0069320662 0.010694735 -13.811328 0 607600 -13.811328 -13.811328 -0.00024799292 -0.00030603423 -0.00015369456 -0.00028424997 -13.811328 0 607700 -13.811328 -13.811328 2.4691051e-06 3.2803325e-06 1.9674747e-05 -1.5547764e-05 -13.811328 0 607763 -13.811328 -13.811328 -2.751989e-06 -3.6309669e-06 -8.9446243e-06 4.3196241e-06 -13.811328 0 Loop time of 14.1058 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 = -13.8111993099 -13.8113277021 -13.8113277021 Force two-norm initial, final = 0.0488662 3.4252e-08 Force max component initial, final = 0.0468959 2.89185e-08 Final line search alpha, max atom move = 1 2.89185e-08 Iterations, force evaluations = 697 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.791 | 13.791 | 13.791 | 0.0 | 97.77 Neigh | 0.035218 | 0.035218 | 0.035218 | 0.0 | 0.25 Comm | 0.073365 | 0.073365 | 0.073365 | 0.0 | 0.52 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.01 Other | | 0.2053 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137278 ave 137278 max 137278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137278 Ave neighs/atom = 1183.43 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 : 607763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607763 -13.81121 -13.81121 0.074781176 -3.6982644 3.2255798 0.69702807 -13.81121 0 607800 -13.811211 -13.811211 -0.049259847 -0.0086522475 -0.14511429 0.0059869928 -13.811211 0 607900 -13.811211 -13.811211 -0.00096395275 -0.0013038854 -0.0022545369 0.00066656396 -13.811211 0 608000 -13.811211 -13.811211 -0.00026226376 -0.00079883163 0.00026051293 -0.00024847257 -13.811211 0 608100 -13.811211 -13.811211 -3.0692323e-06 1.1035554e-06 -1.6256663e-06 -8.6855859e-06 -13.811211 0 608127 -13.811211 -13.811211 -4.0291834e-10 -2.0833156e-07 1.7254689e-07 3.4575915e-08 -13.811211 0 Loop time of 7.19894 on 1 procs for 364 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8112097589 -13.8112109724 -13.8112109724 Force two-norm initial, final = 0.0160326 1.10847e-09 Force max component initial, final = 0.0119571 6.7363e-10 Final line search alpha, max atom move = 0.5 3.36815e-10 Iterations, force evaluations = 364 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0555 | 7.0555 | 7.0555 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037191 | 0.037191 | 0.037191 | 0.0 | 0.52 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.01 Other | | 0.1056 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137310 ave 137310 max 137310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137310 Ave neighs/atom = 1183.71 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608127 -13.807705 -13.807705 5.2311855 -4.5097397 4.6189822 15.584314 -13.807705 0 608200 -13.807841 -13.807841 0.021546427 0.097321532 -0.13769472 0.10501247 -13.807841 0 608300 -13.807842 -13.807842 -0.14211551 -0.24938277 -0.092259523 -0.084704238 -13.807842 0 608400 -13.807842 -13.807842 -0.027360429 -0.042371023 -0.0066859329 -0.03302433 -13.807842 0 608500 -13.807842 -13.807842 -0.00057562541 -4.9752521e-05 0.00081506174 -0.0024921854 -13.807842 0 608600 -13.807842 -13.807842 -0.00032659316 -0.00042854536 -0.00030029096 -0.00025094315 -13.807842 0 608700 -13.807842 -13.807842 5.8622419e-06 -7.7614411e-06 1.5814279e-05 9.5338874e-06 -13.807842 0 608800 -13.807842 -13.807842 1.5734281e-07 4.4869314e-07 1.5724022e-07 -1.3390494e-07 -13.807842 0 608833 -13.807842 -13.807842 -2.7275001e-10 6.7181726e-10 -1.8833544e-09 3.9328706e-10 -13.807842 0 Loop time of 14.4021 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8077045406 -13.8078416325 -13.8078416325 Force two-norm initial, final = 0.0555549 3.90199e-10 Force max component initial, final = 0.0503868 7.66669e-11 Final line search alpha, max atom move = 0.5 3.83335e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.089 | 14.089 | 14.089 | 0.0 | 97.82 Neigh | 0.02684 | 0.02684 | 0.02684 | 0.0 | 0.19 Comm | 0.074676 | 0.074676 | 0.074676 | 0.0 | 0.52 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.00 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.01 Other | | 0.2105 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137334 ave 137334 max 137334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137334 Ave neighs/atom = 1183.91 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 : 608833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608833 -13.80187 -13.80187 9.024328 -4.963781 5.3947058 26.642059 -13.80187 0 608900 -13.802237 -13.802237 -0.10061756 0.19275247 0.080084687 -0.57468984 -13.802237 0 609000 -13.802246 -13.802246 -0.063694936 -0.10583523 -0.38975998 0.30451041 -13.802246 0 609100 -13.802247 -13.802247 0.073993817 0.19532711 0.14414018 -0.11748584 -13.802247 0 609200 -13.802248 -13.802248 -0.071773972 -0.075429782 -0.080157094 -0.059735039 -13.802248 0 609300 -13.802248 -13.802248 -0.027169548 -0.020120423 -0.022600863 -0.038787359 -13.802248 0 609400 -13.802248 -13.802248 -0.010582504 -0.0055597806 -0.0018196614 -0.024368071 -13.802248 0 609500 -13.802248 -13.802248 -0.0019464974 0.0039420897 0.001502379 -0.011283961 -13.802248 0 609600 -13.802248 -13.802248 -3.5835934e-05 0.00074548366 -0.00086440164 1.1410179e-05 -13.802248 0 609700 -13.802248 -13.802248 -0.00032545772 -0.00060018501 -0.00010289604 -0.00027329212 -13.802248 0 609800 -13.802248 -13.802248 -2.335607e-05 -3.9109734e-05 -6.0164266e-06 -2.4942048e-05 -13.802248 0 609890 -13.802248 -13.802248 -2.2998556e-10 -3.2029282e-08 9.9107071e-08 -6.7767745e-08 -13.802248 0 Loop time of 21.3272 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8018698197 -13.8022479665 -13.8022479665 Force two-norm initial, final = 0.0911426 4.55996e-09 Force max component initial, final = 0.0861526 7.79714e-10 Final line search alpha, max atom move = 0.5 3.89857e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.815 | 20.815 | 20.815 | 0.0 | 97.60 Neigh | 0.082257 | 0.082257 | 0.082257 | 0.0 | 0.39 Comm | 0.11349 | 0.11349 | 0.11349 | 0.0 | 0.53 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.0014498 | 0.0014498 | 0.0014498 | 0.0 | 0.01 Other | | 0.3144 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137326 ave 137326 max 137326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137326 Ave neighs/atom = 1183.84 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 : 609890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609890 -13.795068 -13.795068 10.960672 -5.0341951 5.5359749 32.380237 -13.795068 0 609900 -13.795457 -13.795457 -7.8999169 -5.4204578 -20.940862 2.6615695 -13.795457 0 610000 -13.795607 -13.795607 0.013250205 0.010665286 0.0053647692 0.02372056 -13.795607 0 610100 -13.795608 -13.795608 0.018432727 0.0037585497 0.020436388 0.031103244 -13.795608 0 610200 -13.795608 -13.795608 0.00094738704 -0.0082581725 -0.031682515 0.042782849 -13.795608 0 610300 -13.795608 -13.795608 0.0034106473 0.0037539217 0.0039210061 0.002557014 -13.795608 0 610400 -13.795608 -13.795608 0.00038866833 -0.00010864191 0.00042077674 0.00085387015 -13.795608 0 610500 -13.795608 -13.795608 4.331205e-05 4.6330215e-05 2.1826109e-05 6.1779826e-05 -13.795608 0 610599 -13.795608 -13.795608 -7.7186257e-10 -1.555621e-08 -1.544067e-08 2.8681293e-08 -13.795608 0 Loop time of 14.3679 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7950681021 -13.7956076514 -13.7956076514 Force two-norm initial, final = 0.10966 2.67646e-10 Force max component initial, final = 0.104738 9.2767e-11 Final line search alpha, max atom move = 0.5 4.63835e-11 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.027 | 14.027 | 14.027 | 0.0 | 97.63 Neigh | 0.052896 | 0.052896 | 0.052896 | 0.0 | 0.37 Comm | 0.076019 | 0.076019 | 0.076019 | 0.0 | 0.53 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.01 Other | | 0.2108 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137235 ave 137235 max 137235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137235 Ave neighs/atom = 1183.06 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 : 610599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610599 -13.788291 -13.788291 11.296356 -4.8146228 5.2085411 33.495148 -13.788291 0 610600 -13.78832 -13.78832 -6.8110945 -9.7775916 -6.641819 -4.0138728 -13.78832 0 610700 -13.788851 -13.788851 0.09448842 -0.061538993 -0.1857615 0.53076575 -13.788851 0 610800 -13.788854 -13.788854 0.1393559 0.19501864 0.28173668 -0.05868761 -13.788854 0 610900 -13.788856 -13.788856 0.087649 0.098104196 0.075072492 0.089770312 -13.788856 0 611000 -13.788856 -13.788856 -0.011771239 -0.025783242 -0.012465332 0.0029348582 -13.788856 0 611100 -13.788856 -13.788856 -0.0031565203 0.0054011224 -0.011513602 -0.0033570815 -13.788856 0 611200 -13.788856 -13.788856 -0.0050927996 0.018235888 -0.011064084 -0.022450203 -13.788856 0 611300 -13.788856 -13.788856 0.00051260061 -0.01060433 0.0082788525 0.003863279 -13.788856 0 611400 -13.788856 -13.788856 0.00083460114 -0.00029155352 -0.00026228776 0.0030576447 -13.788856 0 611500 -13.788856 -13.788856 0.0050525374 0.0039342377 0.0041619366 0.007061438 -13.788856 0 611600 -13.788856 -13.788856 0.00019532339 0.00030472183 0.00030866536 -2.7417034e-05 -13.788856 0 611671 -13.788856 -13.788856 7.4626649e-06 1.2646664e-07 1.4290903e-05 7.9706248e-06 -13.788856 0 Loop time of 21.5363 on 1 procs for 1072 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7882908096 -13.7888563176 -13.7888563176 Force two-norm initial, final = 0.112989 9.9903e-08 Force max component initial, final = 0.108382 4.62555e-08 Final line search alpha, max atom move = 0.5 2.31277e-08 Iterations, force evaluations = 1072 2141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.046 | 21.046 | 21.046 | 0.0 | 97.73 Neigh | 0.057674 | 0.057674 | 0.057674 | 0.0 | 0.27 Comm | 0.11307 | 0.11307 | 0.11307 | 0.0 | 0.53 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 0.0015488 | 0.0015488 | 0.0015488 | 0.0 | 0.01 Other | | 0.3172 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137171 ave 137171 max 137171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137171 Ave neighs/atom = 1182.51 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 : 611671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611671 -13.782107 -13.782107 10.558777 -4.3230874 4.5618079 31.43761 -13.782107 0 611700 -13.782556 -13.782556 -4.4262073 -1.5410697 -7.6786813 -4.0588709 -13.782556 0 611800 -13.782596 -13.782596 -0.18294844 0.067858739 -0.54264611 -0.074057937 -13.782596 0 611900 -13.7826 -13.7826 0.0025223131 0.054447302 -0.014957945 -0.031922418 -13.7826 0 612000 -13.7826 -13.7826 -0.016507673 0.011352481 -0.024145634 -0.036729865 -13.7826 0 612100 -13.7826 -13.7826 0.016305618 0.090193491 -0.079829613 0.038552977 -13.7826 0 612200 -13.7826 -13.7826 -0.00016493902 -0.001768148 0.00052060849 0.00075272242 -13.7826 0 612300 -13.7826 -13.7826 0.0010038181 9.5206685e-05 0.0031034528 -0.00018720526 -13.7826 0 612378 -13.7826 -13.7826 0.00027216335 0.0002714794 0.0002759702 0.00026904046 -13.7826 0 Loop time of 14.2822 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7821069168 -13.7826000356 -13.7826000356 Force two-norm initial, final = 0.105804 1.68638e-06 Force max component initial, final = 0.101762 8.93566e-07 Final line search alpha, max atom move = 0.5 4.46783e-07 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.94 | 13.94 | 13.94 | 0.0 | 97.60 Neigh | 0.058376 | 0.058376 | 0.058376 | 0.0 | 0.41 Comm | 0.075102 | 0.075102 | 0.075102 | 0.0 | 0.53 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.00 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.01 Other | | 0.2076 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137155 ave 137155 max 137155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137155 Ave neighs/atom = 1182.37 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 : 612378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612378 -13.776806 -13.776806 9.1406506 -3.775118 3.7880321 27.409038 -13.776806 0 612400 -13.777135 -13.777135 -8.97362 -9.978577 -11.893673 -5.0486102 -13.777135 0 612500 -13.77718 -13.77718 -0.10600015 0.084452889 -0.3476614 -0.054791934 -13.77718 0 612600 -13.777181 -13.777181 -0.085992304 -0.083450054 -0.08327799 -0.091248868 -13.777181 0 612700 -13.777181 -13.777181 -0.0057299194 -0.0034336399 -0.0044580207 -0.0092980976 -13.777181 0 612800 -13.777181 -13.777181 -0.014807032 -0.018065649 -0.0084163289 -0.017939119 -13.777181 0 612900 -13.777181 -13.777181 0.0027218224 0.0026945427 0.0036774057 0.0017935188 -13.777181 0 613000 -13.777181 -13.777181 5.6095914e-05 6.0193146e-05 0.0001209799 -1.2885306e-05 -13.777181 0 613089 -13.777181 -13.777181 3.1388851e-08 -4.2777527e-06 4.9819877e-07 3.8737205e-06 -13.777181 0 Loop time of 14.3003 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7768064253 -13.7771811489 -13.7771811489 Force two-norm initial, final = 0.0921659 4.40632e-08 Force max component initial, final = 0.0887528 1.3857e-08 Final line search alpha, max atom move = 0.5 6.92851e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.965 | 13.965 | 13.965 | 0.0 | 97.65 Neigh | 0.051131 | 0.051131 | 0.051131 | 0.0 | 0.36 Comm | 0.074915 | 0.074915 | 0.074915 | 0.0 | 0.52 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.01 Other | | 0.2081 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137115 ave 137115 max 137115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137115 Ave neighs/atom = 1182.03 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 : 613089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613089 -13.77252 -13.77252 7.4421627 -3.0485795 2.9837172 22.39135 -13.77252 0 613100 -13.77272 -13.77272 3.4482131 5.2846453 -1.8696167 6.9296108 -13.77272 0 613200 -13.772771 -13.772771 -0.16204642 -0.065752432 -0.24328834 -0.17709849 -13.772771 0 613300 -13.772771 -13.772771 -0.083168639 -0.15128591 -0.025881838 -0.072338171 -13.772771 0 613400 -13.772771 -13.772771 0.03773894 0.019445019 0.05230769 0.04146411 -13.772771 0 613500 -13.772771 -13.772771 -0.0015800337 -0.01206422 0.0060807474 0.0012433717 -13.772771 0 613600 -13.772771 -13.772771 0.0024594336 0.0040860384 0.0062112875 -0.002919025 -13.772771 0 613700 -13.772771 -13.772771 0.00032855811 -0.00036759956 0.00086591834 0.00048735555 -13.772771 0 613800 -13.772771 -13.772771 1.0175769e-05 -0.00018299832 0.00015039876 6.3126863e-05 -13.772771 0 613815 -13.772771 -13.772771 -6.4700867e-07 3.4784193e-06 8.9123802e-06 -1.4331825e-05 -13.772771 0 Loop time of 14.6299 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.772520237 -13.7727713104 -13.7727713104 Force two-norm initial, final = 0.0752296 6.1738e-07 Force max component initial, final = 0.072528 1.43823e-07 Final line search alpha, max atom move = 0.5 7.19117e-08 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.299 | 14.299 | 14.299 | 0.0 | 97.74 Neigh | 0.037362 | 0.037362 | 0.037362 | 0.0 | 0.26 Comm | 0.075994 | 0.075994 | 0.075994 | 0.0 | 0.52 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.01 Other | | 0.2161 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137075 ave 137075 max 137075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137075 Ave neighs/atom = 1181.68 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 : 613815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613815 -13.7693 -13.7693 5.5693333 -2.2990498 2.1893418 16.817708 -13.7693 0 613900 -13.769443 -13.769443 0.04133848 0.30079485 0.060224625 -0.23700404 -13.769443 0 614000 -13.769444 -13.769444 0.0029058541 0.028315738 -0.03960298 0.020004804 -13.769444 0 614100 -13.769444 -13.769444 -0.00012619207 -0.0016076863 -0.00085859475 0.0020877049 -13.769444 0 614200 -13.769444 -13.769444 0.0006764049 0.0015133579 0.0014763924 -0.00096053559 -13.769444 0 614300 -13.769444 -13.769444 0.00029095877 0.00011742725 0.00021664707 0.00053880199 -13.769444 0 614400 -13.769444 -13.769444 -0.00012869489 -0.00032105809 -0.00043548906 0.00037046247 -13.769444 0 614500 -13.769444 -13.769444 -0.00012917834 -0.00010109734 -8.3785711e-05 -0.00020265198 -13.769444 0 614600 -13.769444 -13.769444 -5.0764458e-06 -4.1195691e-06 -9.02113e-06 -2.0886381e-06 -13.769444 0 614700 -13.769444 -13.769444 -7.3006866e-06 -1.395969e-05 -4.8889161e-06 -3.0534537e-06 -13.769444 0 614800 -13.769444 -13.769444 -4.8999549e-06 -4.0524529e-06 -7.0460713e-06 -3.6013404e-06 -13.769444 0 614900 -13.769444 -13.769444 -6.2215428e-07 -4.1278929e-07 -3.391129e-06 1.9374554e-06 -13.769444 0 615000 -13.769444 -13.769444 -5.6464774e-08 -3.884021e-07 1.3972511e-08 2.0503526e-07 -13.769444 0 615065 -13.769444 -13.769444 5.0099919e-08 8.7576928e-08 -2.435573e-08 8.7078559e-08 -13.769444 0 Loop time of 25.1987 on 1 procs for 1250 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7692998808 -13.7694439453 -13.7694439453 Force two-norm initial, final = 0.056494 4.89685e-10 Force max component initial, final = 0.0544887 2.83812e-10 Final line search alpha, max atom move = 1 2.83812e-10 Iterations, force evaluations = 1250 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.67 | 24.67 | 24.67 | 0.0 | 97.90 Neigh | 0.023911 | 0.023911 | 0.023911 | 0.0 | 0.09 Comm | 0.13072 | 0.13072 | 0.13072 | 0.0 | 0.52 Output | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.00 Modify | 0.0017509 | 0.0017509 | 0.0017509 | 0.0 | 0.01 Other | | 0.372 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137045 ave 137045 max 137045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137045 Ave neighs/atom = 1181.42 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 : 615065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615065 -13.767163 -13.767163 3.6480779 -1.5714475 1.4044762 11.111205 -13.767163 0 615100 -13.767219 -13.767219 -0.32271705 -1.2895429 -0.13124348 0.45263526 -13.767219 0 615200 -13.767224 -13.767224 0.11753965 -0.20076744 0.51754238 0.035844001 -13.767224 0 615300 -13.767226 -13.767226 0.0085284395 -0.15413925 0.0588786 0.12084597 -13.767226 0 615400 -13.767226 -13.767226 -0.020396266 0.12173428 -0.12227594 -0.060647144 -13.767226 0 615500 -13.767227 -13.767227 -0.073059117 -0.083531014 0.026910611 -0.16255695 -13.767227 0 615600 -13.767227 -13.767227 -0.0046399926 -0.0054005489 -0.0021184036 -0.0064010254 -13.767227 0 615700 -13.767227 -13.767227 -0.0058224844 -0.0038714865 -0.0032856118 -0.010310355 -13.767227 0 615771 -13.767227 -13.767227 -5.8227318e-08 1.0460522e-06 -1.5519766e-06 3.3124247e-07 -13.767227 0 Loop time of 14.1225 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.767162524 -13.7672265648 -13.7672265648 Force two-norm initial, final = 0.0373369 4.40891e-07 Force max component initial, final = 0.0360072 9.04163e-08 Final line search alpha, max atom move = 0.5 4.52082e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.824 | 13.824 | 13.824 | 0.0 | 97.88 Neigh | 0.016815 | 0.016815 | 0.016815 | 0.0 | 0.12 Comm | 0.073566 | 0.073566 | 0.073566 | 0.0 | 0.52 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.01 Other | | 0.2072 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137005 ave 137005 max 137005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137005 Ave neighs/atom = 1181.08 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 : 615771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615771 -13.766108 -13.766108 1.8318623 -0.7470626 0.69060247 5.5520469 -13.766108 0 615800 -13.766123 -13.766123 0.3783951 0.78403815 0.39115651 -0.040009349 -13.766123 0 615900 -13.766124 -13.766124 0.012243791 0.0087071028 0.0081297867 0.019894484 -13.766124 0 616000 -13.766124 -13.766124 0.00085581712 -0.00078763189 0.00071094686 0.0026441364 -13.766124 0 616100 -13.766124 -13.766124 -0.00014300202 -5.5481476e-05 -0.0019286641 0.0015551395 -13.766124 0 616200 -13.766124 -13.766124 -0.0001044063 -8.4197092e-05 -0.00012610922 -0.00010291259 -13.766124 0 616300 -13.766124 -13.766124 6.6135428e-06 -3.5936545e-06 1.2514976e-05 1.0919307e-05 -13.766124 0 616400 -13.766124 -13.766124 -1.1764522e-05 -5.1271252e-08 -1.0616715e-05 -2.4625578e-05 -13.766124 0 616477 -13.766124 -13.766124 -4.7603911e-10 -2.77279e-08 2.3236785e-08 3.0629986e-09 -13.766124 0 Loop time of 14.1305 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.766107953 -13.7661238649 -13.7661238649 Force two-norm initial, final = 0.0186283 2.42829e-09 Force max component initial, final = 0.0179945 5.64257e-10 Final line search alpha, max atom move = 0.5 2.82129e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.835 | 13.835 | 13.835 | 0.0 | 97.91 Neigh | 0.012405 | 0.012405 | 0.012405 | 0.0 | 0.09 Comm | 0.07334 | 0.07334 | 0.07334 | 0.0 | 0.52 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0011706 | 0.0011706 | 0.0011706 | 0.0 | 0.01 Other | | 0.208 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137061 ave 137061 max 137061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137061 Ave neighs/atom = 1181.56 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616477 -13.766135 -13.766135 -0.025119099 0.017024333 -0.007600272 -0.084781358 -13.766135 0 616500 -13.766135 -13.766135 -0.003223679 -0.0034968641 -0.0034290212 -0.0027451518 -13.766135 0 616600 -13.766135 -13.766135 8.8298557e-06 2.5361881e-05 2.2259694e-05 -2.1132008e-05 -13.766135 0 616700 -13.766135 -13.766135 1.1652786e-06 7.203698e-07 5.9733986e-07 2.1781261e-06 -13.766135 0 616800 -13.766135 -13.766135 -6.1606655e-09 -8.5699303e-09 -8.6837243e-09 -1.2283418e-09 -13.766135 0 616829 -13.766135 -13.766135 -1.7560512e-09 -1.7418049e-09 -1.7688812e-09 -1.7574676e-09 -13.766135 0 Loop time of 7.00007 on 1 procs for 352 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7661346119 -13.7661346136 -13.7661346136 Force two-norm initial, final = 0.000282864 1.60206e-11 Force max component initial, final = 0.000274801 5.73345e-12 Final line search alpha, max atom move = 0.5 2.86672e-12 Iterations, force evaluations = 352 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8604 | 6.8604 | 6.8604 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036094 | 0.036094 | 0.036094 | 0.0 | 0.52 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.01 Other | | 0.103 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136997 ave 136997 max 136997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136997 Ave neighs/atom = 1181.01 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616829 -13.767244 -13.767244 -1.7659223 0.81709017 -0.65023397 -5.4646231 -13.767244 0 616900 -13.767259 -13.767259 0.1154842 0.27242047 0.19035037 -0.11631824 -13.767259 0 617000 -13.76726 -13.76726 -0.017512945 -0.0096085343 -0.038358361 -0.0045719392 -13.76726 0 617100 -13.76726 -13.76726 0.014391536 0.035721743 0.012928665 -0.0054758013 -13.76726 0 617200 -13.76726 -13.76726 0.0056404091 0.0049163549 0.00028114684 0.011723726 -13.76726 0 617300 -13.76726 -13.76726 0.0045151357 0.00017775537 0.010008296 0.0033593558 -13.76726 0 617400 -13.76726 -13.76726 0.0019867913 0.0029904376 0.0010791793 0.001890757 -13.76726 0 617500 -13.76726 -13.76726 0.00056475536 0.00063299415 -3.850627e-05 0.0010997782 -13.76726 0 617600 -13.76726 -13.76726 -0.00059568859 -0.0011060562 0.00032156824 -0.0010025778 -13.76726 0 617607 -13.76726 -13.76726 -5.3909954e-05 -2.3235533e-07 -4.5364178e-06 -0.00015696109 -13.76726 0 Loop time of 15.5182 on 1 procs for 778 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7672438778 -13.7672599791 -13.7672599791 Force two-norm initial, final = 0.0183636 8.77093e-07 Force max component initial, final = 0.0177124 5.08758e-07 Final line search alpha, max atom move = 0.5 2.54379e-07 Iterations, force evaluations = 778 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.2 | 15.2 | 15.2 | 0.0 | 97.95 Neigh | 0.0082731 | 0.0082731 | 0.0082731 | 0.0 | 0.05 Comm | 0.079957 | 0.079957 | 0.079957 | 0.0 | 0.52 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.01 Other | | 0.2283 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136965 ave 136965 max 136965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136965 Ave neighs/atom = 1180.73 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617607 -13.769437 -13.769437 -3.4954784 1.5219929 -1.3362127 -10.672215 -13.769437 0 617700 -13.769499 -13.769499 -0.0016783214 -0.01582006 0.012459015 -0.0016739191 -13.769499 0 617800 -13.7695 -13.7695 -0.0070736501 -0.014787263 0.015257474 -0.021691161 -13.7695 0 617900 -13.7695 -13.7695 8.8737902e-05 0.00013336167 -4.7746733e-05 0.00018059877 -13.7695 0 618000 -13.7695 -13.7695 1.368168e-05 0.00025321742 -0.00046153371 0.00024936133 -13.7695 0 618100 -13.7695 -13.7695 1.568562e-05 -6.2449488e-05 8.0578948e-05 2.8927401e-05 -13.7695 0 618200 -13.7695 -13.7695 1.5704318e-06 7.2941633e-06 3.3357449e-06 -5.9186126e-06 -13.7695 0 618300 -13.7695 -13.7695 4.6864642e-09 8.3942121e-08 -1.6073271e-07 9.0849981e-08 -13.7695 0 618400 -13.7695 -13.7695 -1.3952874e-09 -2.3023488e-08 3.1194332e-08 -1.2356706e-08 -13.7695 0 618401 -13.7695 -13.7695 5.8869426e-09 4.7230458e-09 3.5628834e-09 9.3748987e-09 -13.7695 0 Loop time of 15.8378 on 1 procs for 794 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7694367647 -13.7694996212 -13.7694996212 Force two-norm initial, final = 0.0358581 4.99681e-11 Force max component initial, final = 0.0345893 3.03848e-11 Final line search alpha, max atom move = 1 3.03848e-11 Iterations, force evaluations = 794 1585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.503 | 15.503 | 15.503 | 0.0 | 97.89 Neigh | 0.020441 | 0.020441 | 0.020441 | 0.0 | 0.13 Comm | 0.081524 | 0.081524 | 0.081524 | 0.0 | 0.51 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.01 Other | | 0.2315 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137067 ave 137067 max 137067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137067 Ave neighs/atom = 1181.61 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 : 618401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618401 -13.772711 -13.772711 -5.1762695 2.1484133 -1.9984833 -15.678739 -13.772711 0 618500 -13.772848 -13.772848 0.18493763 0.12245759 0.25797426 0.17438104 -13.772848 0 618600 -13.772849 -13.772849 0.024905563 0.077540474 0.047804313 -0.050628099 -13.772849 0 618700 -13.772849 -13.772849 0.0027587654 0.0041344474 0.0032340188 0.00090783011 -13.772849 0 618800 -13.772849 -13.772849 2.1761667e-05 -9.2578597e-05 5.4617571e-05 0.00010324603 -13.772849 0 618900 -13.772849 -13.772849 -1.8890989e-05 -2.756897e-05 -1.0175442e-05 -1.8928556e-05 -13.772849 0 618985 -13.772849 -13.772849 -7.2778441e-07 -8.0051465e-07 -2.8867484e-07 -1.0941637e-06 -13.772849 0 Loop time of 11.7265 on 1 procs for 584 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7727106782 -13.7728486793 -13.7728486793 Force two-norm initial, final = 0.0526504 4.50371e-09 Force max component initial, final = 0.0508088 3.5458e-09 Final line search alpha, max atom move = 1 3.5458e-09 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.445 | 11.445 | 11.445 | 0.0 | 97.60 Neigh | 0.045166 | 0.045166 | 0.045166 | 0.0 | 0.39 Comm | 0.062168 | 0.062168 | 0.062168 | 0.0 | 0.53 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.01 Other | | 0.1726 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137015 ave 137015 max 137015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137015 Ave neighs/atom = 1181.16 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 : 618985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618985 -13.777044 -13.777044 -6.720155 2.7811335 -2.6519673 -20.289631 -13.777044 0 619000 -13.777237 -13.777237 -0.74845044 0.74760935 0.47008907 -3.4630497 -13.777237 0 619100 -13.777279 -13.777279 -0.23479601 -0.40861567 0.25316155 -0.54893391 -13.777279 0 619200 -13.77728 -13.77728 -0.069285778 -0.068195168 0.01785456 -0.15751672 -13.77728 0 619300 -13.77728 -13.77728 0.014059326 0.040026151 0.060708738 -0.05855691 -13.77728 0 619400 -13.77728 -13.77728 -0.0013575958 0.0001038836 0.005392011 -0.009568682 -13.77728 0 619500 -13.77728 -13.77728 0.0088569126 0.016306367 0.00380285 0.0064615207 -13.77728 0 619600 -13.77728 -13.77728 -0.00011202454 -2.5706386e-05 -0.00023570579 -7.4661441e-05 -13.77728 0 619694 -13.77728 -13.77728 -2.2987143e-07 -1.1640724e-05 -1.1205397e-05 2.2156507e-05 -13.77728 0 Loop time of 14.2839 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.777043757 -13.7772797131 -13.7772797131 Force two-norm initial, final = 0.0681599 2.09332e-07 Force max component initial, final = 0.0657375 7.17873e-08 Final line search alpha, max atom move = 0.5 3.58937e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.938 | 13.938 | 13.938 | 0.0 | 97.58 Neigh | 0.059582 | 0.059582 | 0.059582 | 0.0 | 0.42 Comm | 0.075619 | 0.075619 | 0.075619 | 0.0 | 0.53 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.01 Other | | 0.209 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136981 ave 136981 max 136981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136981 Ave neighs/atom = 1180.87 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 : 619694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619694 -13.782372 -13.782372 -8.1221256 3.2937537 -3.2965241 -24.363606 -13.782372 0 619700 -13.782602 -13.782602 -3.4442498 -3.3252232 -2.8285343 -4.1789918 -13.782602 0 619800 -13.782708 -13.782708 0.66103916 0.91887438 -0.18908156 1.2533247 -13.782708 0 619900 -13.782715 -13.782715 -0.030542695 0.24908934 0.022845266 -0.3635627 -13.782715 0 620000 -13.782717 -13.782717 -0.038435678 -0.0041405008 0.14947695 -0.26064348 -13.782717 0 620100 -13.782718 -13.782718 0.0017413847 -0.0064111542 -0.0052043 0.016839608 -13.782718 0 620200 -13.782718 -13.782718 -0.054799984 -0.049109224 -0.098735744 -0.016554985 -13.782718 0 620300 -13.782718 -13.782718 0.0024965924 0.0021165777 0.0030743329 0.0022988665 -13.782718 0 620400 -13.782718 -13.782718 0.0093491419 0.0098257288 0.010020338 0.0082013585 -13.782718 0 620500 -13.782718 -13.782718 -0.00092544743 -0.0011017402 -0.00040512272 -0.0012694794 -13.782718 0 620578 -13.782718 -13.782718 0.00010898654 0.00012748024 0.00014368954 5.5789847e-05 -13.782718 0 Loop time of 17.7606 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 = -13.782371548 -13.7827180587 -13.7827180587 Force two-norm initial, final = 0.0818667 6.68238e-07 Force max component initial, final = 0.0789162 4.65297e-07 Final line search alpha, max atom move = 1 4.65297e-07 Iterations, force evaluations = 884 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.339 | 17.339 | 17.339 | 0.0 | 97.63 Neigh | 0.065832 | 0.065832 | 0.065832 | 0.0 | 0.37 Comm | 0.093549 | 0.093549 | 0.093549 | 0.0 | 0.53 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.0012834 | 0.0012834 | 0.0012834 | 0.0 | 0.01 Other | | 0.2603 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136981 ave 136981 max 136981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136981 Ave neighs/atom = 1180.87 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 : 620578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620578 -13.78854 -13.78854 -9.2181087 3.7152054 -3.914591 -27.454941 -13.78854 0 620600 -13.788936 -13.788936 -1.547764 -4.3048689 -2.6107431 2.2723199 -13.788936 0 620700 -13.788985 -13.788985 0.26954343 0.1747548 -0.0007752881 0.63465079 -13.788985 0 620800 -13.788987 -13.788987 0.14690884 0.15233524 0.19995961 0.088431657 -13.788987 0 620900 -13.788988 -13.788988 -0.10839764 -0.0043078083 -0.064127815 -0.25675729 -13.788988 0 621000 -13.788989 -13.788989 0.022579978 0.024875809 0.02554733 0.017316795 -13.788989 0 621100 -13.788989 -13.788989 -0.0072998649 -0.040929841 -0.036668797 0.055699043 -13.788989 0 621200 -13.788989 -13.788989 -0.01408532 -0.013961842 -0.014156512 -0.014137606 -13.788989 0 621300 -13.788989 -13.788989 0.0013841095 0.0028668362 0.0006009772 0.00068451515 -13.788989 0 621400 -13.788989 -13.788989 0.00031273837 0.00054994498 0.00038063939 7.6307389e-06 -13.788989 0 621500 -13.788989 -13.788989 2.5735922e-05 3.7305681e-05 4.8512776e-05 -8.6106917e-06 -13.788989 0 621564 -13.788989 -13.788989 1.4688434e-07 4.0423177e-07 -9.6889273e-08 1.3331053e-07 -13.788989 0 Loop time of 20.0364 on 1 procs for 986 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7885397834 -13.7889892746 -13.7889892746 Force two-norm initial, final = 0.092342 2.16714e-09 Force max component initial, final = 0.0889012 1.30835e-09 Final line search alpha, max atom move = 1 1.30835e-09 Iterations, force evaluations = 986 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.555 | 19.555 | 19.555 | 0.0 | 97.60 Neigh | 0.075329 | 0.075329 | 0.075329 | 0.0 | 0.38 Comm | 0.108 | 0.108 | 0.108 | 0.0 | 0.54 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.0013909 | 0.0013909 | 0.0013909 | 0.0 | 0.01 Other | | 0.2967 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136997 ave 136997 max 136997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136997 Ave neighs/atom = 1181.01 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621564 -13.795236 -13.795236 -9.7569922 4.0925096 -4.3907801 -28.972706 -13.795236 0 621600 -13.795704 -13.795704 1.6578451 1.7001289 1.8845094 1.388897 -13.795704 0 621700 -13.795746 -13.795746 -0.16778184 -0.13855124 -0.026585275 -0.33820899 -13.795746 0 621800 -13.795746 -13.795746 0.021727652 -0.14249987 -0.060732292 0.26841512 -13.795746 0 621900 -13.795747 -13.795747 0.016547221 -0.024160703 0.062982677 0.01081969 -13.795747 0 622000 -13.795747 -13.795747 0.013561632 0.0038587063 0.035526497 0.0012996936 -13.795747 0 622100 -13.795747 -13.795747 0.0017732102 0.0029621814 0.0011252516 0.0012321976 -13.795747 0 622200 -13.795747 -13.795747 3.360514e-05 2.0407896e-05 -5.1216727e-05 0.00013162425 -13.795747 0 622294 -13.795747 -13.795747 -3.2383696e-07 -4.0145276e-06 3.0353995e-06 7.6172115e-09 -13.795747 0 Loop time of 14.5943 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.7952356473 -13.7957466818 -13.7957466818 Force two-norm initial, final = 0.0976437 3.39681e-08 Force max component initial, final = 0.0937827 1.29884e-08 Final line search alpha, max atom move = 0.5 6.49418e-09 Iterations, force evaluations = 730 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.21 | 14.21 | 14.21 | 0.0 | 97.37 Neigh | 0.087163 | 0.087163 | 0.087163 | 0.0 | 0.60 Comm | 0.079936 | 0.079936 | 0.079936 | 0.0 | 0.55 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.00 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.01 Other | | 0.2156 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137109 ave 137109 max 137109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137109 Ave neighs/atom = 1181.97 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 : 622294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622294 -13.801892 -13.801892 -9.4796515 4.3330519 -4.7262019 -28.045804 -13.801892 0 622300 -13.802213 -13.802213 -5.2181636 -4.4273503 -4.37859 -6.8485505 -13.802213 0 622400 -13.802376 -13.802376 -0.0018209332 -0.0010835178 0.10487563 -0.10925491 -13.802376 0 622500 -13.802379 -13.802379 -0.041336456 -0.17782652 -0.11819913 0.17201628 -13.802379 0 622600 -13.802379 -13.802379 -0.022550199 -0.068469706 -0.013460123 0.014279233 -13.802379 0 622700 -13.802379 -13.802379 -0.0081371394 -0.0079805157 -0.021471627 0.0050407245 -13.802379 0 622800 -13.802379 -13.802379 -0.00064854215 -0.00087954985 -0.00023522377 -0.00083085283 -13.802379 0 622900 -13.802379 -13.802379 -0.00032669135 0.00093816768 -2.6222244e-05 -0.0018920195 -13.802379 0 623000 -13.802379 -13.802379 -1.5714174e-06 -8.1825137e-06 -3.0607478e-05 3.407574e-05 -13.802379 0 Loop time of 14.2672 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8018920998 -13.8023788504 -13.8023788504 Force two-norm initial, final = 0.0949311 1.11459e-06 Force max component initial, final = 0.0907491 2.64723e-07 Final line search alpha, max atom move = 0.5 1.32361e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.919 | 13.919 | 13.919 | 0.0 | 97.56 Neigh | 0.060768 | 0.060768 | 0.060768 | 0.0 | 0.43 Comm | 0.076224 | 0.076224 | 0.076224 | 0.0 | 0.53 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.00 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.01 Other | | 0.2102 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137222 ave 137222 max 137222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137222 Ave neighs/atom = 1182.95 Neighbor list builds = 27 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623000 -13.807601 -13.807601 -7.9827855 4.339413 -4.7447428 -23.543027 -13.807601 0 623100 -13.807943 -13.807943 0.16678914 0.49328954 0.098227469 -0.09114958 -13.807943 0 623200 -13.807944 -13.807944 -0.062640881 -0.084580151 -0.024236766 -0.079105726 -13.807944 0 623300 -13.807944 -13.807944 0.077134497 0.073742473 0.054244069 0.10341695 -13.807944 0 623400 -13.807945 -13.807945 0.019267478 0.051392636 -0.064418923 0.07082872 -13.807945 0 623500 -13.807945 -13.807945 0.0018771555 0.027721593 -0.0263427 0.0042525733 -13.807945 0 623600 -13.807945 -13.807945 -0.0023865106 -3.0291351e-05 -0.003046755 -0.0040824855 -13.807945 0 623700 -13.807945 -13.807945 0.00049242613 0.00068170525 0.00043000275 0.00036557039 -13.807945 0 623800 -13.807945 -13.807945 -3.5679788e-05 -5.1836037e-05 -1.2756609e-05 -4.2446717e-05 -13.807945 0 623900 -13.807945 -13.807945 -3.6791878e-07 -8.5961258e-07 -4.727118e-07 2.2856804e-07 -13.807945 0 623913 -13.807945 -13.807945 -8.4195805e-08 -1.2639874e-07 -6.0621466e-08 -6.556721e-08 -13.807945 0 Loop time of 18.2813 on 1 procs for 913 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8076006162 -13.8079447004 -13.8079447004 Force two-norm initial, final = 0.080498 7.58439e-10 Force max component initial, final = 0.0761527 4.08667e-10 Final line search alpha, max atom move = 1 4.08667e-10 Iterations, force evaluations = 913 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.852 | 17.852 | 17.852 | 0.0 | 97.65 Neigh | 0.060218 | 0.060218 | 0.060218 | 0.0 | 0.33 Comm | 0.097849 | 0.097849 | 0.097849 | 0.0 | 0.54 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.00 Modify | 0.0012684 | 0.0012684 | 0.0012684 | 0.0 | 0.01 Other | | 0.2696 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137254 ave 137254 max 137254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137254 Ave neighs/atom = 1183.22 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 : 623913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623913 -13.811139 -13.811139 -4.8591394 4.1102756 -4.2777811 -14.409913 -13.811139 0 624000 -13.811265 -13.811265 0.015889545 0.023509268 0.081074763 -0.056915394 -13.811265 0 624100 -13.811266 -13.811266 -0.0068055599 -0.0068825763 -0.012866563 -0.00066754044 -13.811266 0 624200 -13.811266 -13.811266 -0.00012202728 -0.0021811458 0.0023794391 -0.00056437512 -13.811266 0 624296 -13.811266 -13.811266 -1.1727984e-06 1.6967223e-07 -5.7640139e-05 5.3952072e-05 -13.811266 0 Loop time of 7.7249 on 1 procs for 383 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8111386499 -13.8112655933 -13.8112655933 Force two-norm initial, final = 0.0513098 4.86292e-07 Force max component initial, final = 0.0465975 1.86379e-07 Final line search alpha, max atom move = 0.5 9.31897e-08 Iterations, force evaluations = 383 761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5317 | 7.5317 | 7.5317 | 0.0 | 97.50 Neigh | 0.038527 | 0.038527 | 0.038527 | 0.0 | 0.50 Comm | 0.041048 | 0.041048 | 0.041048 | 0.0 | 0.53 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.01 Other | | 0.113 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137358 ave 137358 max 137358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137358 Ave neighs/atom = 1184.12 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 : 624296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624296 -13.811319 -13.811319 -0.0079308627 3.6064662 -3.1927045 -0.43755434 -13.811319 0 624300 -13.81132 -13.81132 -0.28184561 -0.74764157 -0.39094146 0.2930462 -13.81132 0 624400 -13.81132 -13.81132 -0.01029861 -0.0057215701 3.4260169e-05 -0.025208521 -13.81132 0 624500 -13.81132 -13.81132 0.0030785626 -0.00037422528 0.013488618 -0.0038787047 -13.81132 0 624600 -13.81132 -13.81132 0.0019289429 0.001051844 0.0017740631 0.0029609218 -13.81132 0 624700 -13.81132 -13.81132 0.00015693182 0.00030291485 0.0003630552 -0.0001951746 -13.81132 0 624730 -13.81132 -13.81132 0.00065754506 0.00062747211 0.00061804553 0.00072711754 -13.81132 0 Loop time of 8.60827 on 1 procs for 434 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8113190192 -13.8113200134 -13.8113200134 Force two-norm initial, final = 0.0156401 3.84761e-06 Force max component initial, final = 0.0116603 2.35092e-06 Final line search alpha, max atom move = 1 2.35092e-06 Iterations, force evaluations = 434 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4376 | 8.4376 | 8.4376 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043581 | 0.043581 | 0.043581 | 0.0 | 0.51 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.01 Other | | 0.1263 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137358 ave 137358 max 137358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137358 Ave neighs/atom = 1184.12 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624730 -13.807673 -13.807673 5.5415481 2.6263471 -1.7521632 15.75046 -13.807673 0 624800 -13.807809 -13.807809 -0.96606422 -0.73514082 -1.6735737 -0.4894781 -13.807809 0 624900 -13.807813 -13.807813 0.046258215 0.068906601 0.033259395 0.036608649 -13.807813 0 625000 -13.807813 -13.807813 -0.00010895333 -0.00021815099 -0.00032367126 0.00021496224 -13.807813 0 625085 -13.807813 -13.807813 -2.2986128e-09 3.4899235e-07 -7.6094465e-07 4.0505646e-07 -13.807813 0 Loop time of 7.0799 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.807673218 -13.80781258 -13.80781258 Force two-norm initial, final = 0.0530374 3.37421e-08 Force max component initial, final = 0.050924 6.93422e-09 Final line search alpha, max atom move = 0.5 3.46711e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8961 | 6.8961 | 6.8961 | 0.0 | 97.40 Neigh | 0.041785 | 0.041785 | 0.041785 | 0.0 | 0.59 Comm | 0.038281 | 0.038281 | 0.038281 | 0.0 | 0.54 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.01 Other | | 0.1031 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137406 ave 137406 max 137406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137406 Ave neighs/atom = 1184.53 Neighbor list builds = 18 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 : 625085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625085 -13.800891 -13.800891 10.56535 1.3378779 -0.25410949 30.612282 -13.800891 0 625100 -13.801288 -13.801288 -1.3812537 -3.1903176 -3.3827414 2.4292978 -13.801288 0 625200 -13.801379 -13.801379 -0.071509623 -0.016564511 -0.33651239 0.13854803 -13.801379 0 625300 -13.801381 -13.801381 0.032924519 -0.10300141 0.16832921 0.033445757 -13.801381 0 625400 -13.801382 -13.801382 -0.28086377 -0.12215854 -0.29913757 -0.42129521 -13.801382 0 625500 -13.801383 -13.801383 -0.016645761 -0.018448127 0.024623632 -0.056112788 -13.801383 0 625600 -13.801384 -13.801384 0.0061967546 -0.0039055492 0.002821397 0.019674416 -13.801384 0 625700 -13.801384 -13.801384 1.2696701e-05 -0.0046540727 0.0074353228 -0.0027431599 -13.801384 0 625800 -13.801384 -13.801384 -5.4835726e-05 -5.3697047e-05 -5.3573126e-05 -5.7237005e-05 -13.801384 0 625900 -13.801384 -13.801384 1.3010677e-05 -8.2254674e-06 9.6749594e-05 -4.9492096e-05 -13.801384 0 626000 -13.801384 -13.801384 -3.3981063e-07 -7.1429293e-07 -7.0629375e-07 4.011548e-07 -13.801384 0 626091 -13.801384 -13.801384 8.0181338e-11 4.4655072e-11 3.0184363e-11 1.6570458e-10 -13.801384 0 Loop time of 19.9942 on 1 procs for 1006 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8008906701 -13.8013836089 -13.8013836089 Force two-norm initial, final = 0.101219 8.81825e-13 Force max component initial, final = 0.098992 5.35805e-13 Final line search alpha, max atom move = 1 5.35805e-13 Iterations, force evaluations = 1006 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.532 | 19.532 | 19.532 | 0.0 | 97.69 Neigh | 0.064713 | 0.064713 | 0.064713 | 0.0 | 0.32 Comm | 0.10474 | 0.10474 | 0.10474 | 0.0 | 0.52 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.0013595 | 0.0013595 | 0.0013595 | 0.0 | 0.01 Other | | 0.2913 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137270 ave 137270 max 137270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137270 Ave neighs/atom = 1183.36 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 : 626091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626091 -13.792382 -13.792382 13.80776 -0.059679332 0.9295627 40.553397 -13.792382 0 626100 -13.79295 -13.79295 3.0327024 6.2566358 5.7285274 -2.887056 -13.79295 0 626200 -13.793207 -13.793207 0.16510486 0.16729906 0.10511327 0.22290227 -13.793207 0 626300 -13.793209 -13.793209 -0.013645609 -0.016294242 0.0073600631 -0.032002649 -13.793209 0 626400 -13.79321 -13.79321 -0.0028251993 0.001996465 -0.0050609903 -0.0054110725 -13.79321 0 626500 -13.79321 -13.79321 0.0063390716 0.0025441002 0.01582849 0.00064462483 -13.79321 0 626600 -13.79321 -13.79321 1.8275382e-05 -3.0875164e-06 2.4595436e-05 3.3318225e-05 -13.79321 0 626700 -13.79321 -13.79321 4.4470772e-06 6.9545724e-06 -1.4779987e-06 7.8646579e-06 -13.79321 0 626752 -13.79321 -13.79321 8.4638786e-07 1.1701457e-06 4.8105249e-07 8.8796542e-07 -13.79321 0 Loop time of 13.1056 on 1 procs for 661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7923824941 -13.7932095608 -13.7932095608 Force two-norm initial, final = 0.133992 9.34403e-09 Force max component initial, final = 0.131182 3.78729e-09 Final line search alpha, max atom move = 1 3.78729e-09 Iterations, force evaluations = 661 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.772 | 12.772 | 12.772 | 0.0 | 97.45 Neigh | 0.068419 | 0.068419 | 0.068419 | 0.0 | 0.52 Comm | 0.070931 | 0.070931 | 0.070931 | 0.0 | 0.54 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.01 Other | | 0.1931 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137254 ave 137254 max 137254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137254 Ave neighs/atom = 1183.22 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 : 626752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626752 -13.783454 -13.783454 15.055901 -1.337748 1.5695623 44.935889 -13.783454 0 626800 -13.78441 -13.78441 -0.15306299 -0.049606628 -0.05782259 -0.35175975 -13.78441 0 626900 -13.784435 -13.784435 0.3133603 0.40525343 0.23584093 0.29898655 -13.784435 0 627000 -13.784436 -13.784436 0.042762991 0.007696409 -0.03826794 0.1588605 -13.784436 0 627100 -13.784436 -13.784436 0.066865872 0.11061858 0.12087667 -0.030897631 -13.784436 0 627200 -13.784437 -13.784437 0.060038496 0.111455 -0.00058893511 0.069249424 -13.784437 0 627300 -13.784437 -13.784437 0.061722683 0.062737431 0.071773017 0.050657601 -13.784437 0 627400 -13.784438 -13.784438 0.019155943 0.02393715 0.045413232 -0.011882554 -13.784438 0 627500 -13.784438 -13.784438 0.14784662 0.19120037 0.095602317 0.15673718 -13.784438 0 627600 -13.784438 -13.784438 -0.015728214 -0.032856927 -0.026086519 0.011758804 -13.784438 0 627700 -13.784438 -13.784438 -0.0075439158 0.00354823 -0.006689313 -0.019490664 -13.784438 0 627800 -13.784438 -13.784438 0.00047901874 0.001374367 0.00057077543 -0.00050808625 -13.784438 0 627900 -13.784438 -13.784438 0.00015756532 0.00019269486 6.9711213e-05 0.00021028989 -13.784438 0 628000 -13.784438 -13.784438 -1.8205337e-07 -4.6615396e-07 2.9308889e-08 -1.0931504e-07 -13.784438 0 628100 -13.784438 -13.784438 -7.0850278e-09 -2.8383146e-09 1.3419496e-08 -3.1836265e-08 -13.784438 0 628186 -13.784438 -13.784438 8.5028758e-11 2.8684135e-11 1.1815031e-10 1.0825183e-10 -13.784438 0 Loop time of 28.9281 on 1 procs for 1434 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.783453733 -13.7844376787 -13.7844376787 Force two-norm initial, final = 0.148577 7.66436e-13 Force max component initial, final = 0.145421 3.82521e-13 Final line search alpha, max atom move = 1 3.82521e-13 Iterations, force evaluations = 1434 2865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.304 | 28.304 | 28.304 | 0.0 | 97.84 Neigh | 0.043901 | 0.043901 | 0.043901 | 0.0 | 0.15 Comm | 0.15024 | 0.15024 | 0.15024 | 0.0 | 0.52 Output | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.00 Modify | 0.001956 | 0.001956 | 0.001956 | 0.0 | 0.01 Other | | 0.4272 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137110 ave 137110 max 137110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137110 Ave neighs/atom = 1181.98 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 : 628186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628186 -13.774934 -13.774934 14.831821 -2.2461155 1.8324638 44.909116 -13.774934 0 628200 -13.775712 -13.775712 -0.67705392 -4.2194841 0.10384264 2.0844797 -13.775712 0 628300 -13.775889 -13.775889 -0.10852272 0.42552889 -0.48222651 -0.26887052 -13.775889 0 628400 -13.775893 -13.775893 0.084218029 -0.011191898 0.25720084 0.0066451446 -13.775893 0 628500 -13.775894 -13.775894 0.059656351 0.23067938 -0.10052707 0.048816736 -13.775894 0 628600 -13.775896 -13.775896 0.025769855 -0.016419881 0.055568741 0.038160705 -13.775896 0 628700 -13.775896 -13.775896 0.023632375 0.026142128 0.044585749 0.00016924843 -13.775896 0 628800 -13.775896 -13.775896 9.1533672e-05 0.00013830624 -4.1981374e-06 0.00014049291 -13.775896 0 628898 -13.775896 -13.775896 -2.8511192e-06 -2.6730274e-06 -3.2189751e-06 -2.661355e-06 -13.775896 0 Loop time of 14.398 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.77493446 -13.7758958764 -13.7758958764 Force two-norm initial, final = 0.14862 7.14326e-08 Force max component initial, final = 0.145405 1.45539e-08 Final line search alpha, max atom move = 0.5 7.27697e-09 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.047 | 14.047 | 14.047 | 0.0 | 97.56 Neigh | 0.061312 | 0.061312 | 0.061312 | 0.0 | 0.43 Comm | 0.076731 | 0.076731 | 0.076731 | 0.0 | 0.53 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.01 Other | | 0.2117 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137052 ave 137052 max 137052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137052 Ave neighs/atom = 1181.48 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 : 628898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628898 -13.772622 -13.772622 5.2172235 1.2120259 -1.3946902 15.834335 -13.772622 0 628900 -13.77263 -13.77263 -0.17777191 0.61927946 0.73251355 -1.8851087 -13.77263 0 629000 -13.772748 -13.772748 -0.16863516 -0.2861448 -0.082876187 -0.13688448 -13.772748 0 629100 -13.772749 -13.772749 -0.056918527 -0.043496801 -0.10074256 -0.026516223 -13.772749 0 629200 -13.77275 -13.77275 -0.055217255 -0.10922322 0.014140621 -0.070569173 -13.77275 0 629300 -13.77275 -13.77275 0.003526044 0.0027436166 0.0040712298 0.0037632856 -13.77275 0 629400 -13.77275 -13.77275 6.922322e-07 2.5025858e-05 1.1802043e-06 -2.4129365e-05 -13.77275 0 629500 -13.77275 -13.77275 -4.9485353e-06 8.2466922e-06 -1.1806556e-05 -1.1285743e-05 -13.77275 0 629566 -13.77275 -13.77275 -9.4682046e-09 -4.3142084e-08 -1.2259146e-07 1.3732893e-07 -13.77275 0 Loop time of 13.3226 on 1 procs for 668 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7726223303 -13.7727499699 -13.7727499699 Force two-norm initial, final = 0.052634 1.00635e-09 Force max component initial, final = 0.0512932 4.44853e-10 Final line search alpha, max atom move = 0.5 2.22426e-10 Iterations, force evaluations = 668 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.018 | 13.018 | 13.018 | 0.0 | 97.71 Neigh | 0.037009 | 0.037009 | 0.037009 | 0.0 | 0.28 Comm | 0.070191 | 0.070191 | 0.070191 | 0.0 | 0.53 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.01 Other | | 0.1963 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137036 ave 137036 max 137036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137036 Ave neighs/atom = 1181.34 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 : 629566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629566 -13.764025 -13.764025 13.872013 -2.443269 1.4156695 42.643637 -13.764025 0 629600 -13.764811 -13.764811 0.39776452 0.22312475 0.56639654 0.40377228 -13.764811 0 629700 -13.764864 -13.764864 0.046311177 -0.044388632 -0.39942013 0.5827423 -13.764864 0 629800 -13.764877 -13.764877 -0.069237251 -0.21374061 0.010871191 -0.0048423354 -13.764877 0 629900 -13.764878 -13.764878 -0.050880222 -0.078326385 -0.056278675 -0.018035605 -13.764878 0 630000 -13.764878 -13.764878 0.00097304841 0.041561617 -0.026522902 -0.01211957 -13.764878 0 630100 -13.764878 -13.764878 0.007009822 0.0088222358 0.0068615552 0.0053456751 -13.764878 0 630200 -13.764878 -13.764878 -0.00028319386 -0.0022956726 0.00066884246 0.00077724854 -13.764878 0 630300 -13.764878 -13.764878 -8.695988e-05 0.00010183212 -2.9079213e-05 -0.00033363254 -13.764878 0 630338 -13.764878 -13.764878 0.001108894 0.0012867494 0.00050061561 0.001539317 -13.764878 0 Loop time of 15.7546 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 = -13.7640254101 -13.7648780894 -13.7648780894 Force two-norm initial, final = 0.141133 6.71002e-06 Force max component initial, final = 0.138164 4.98721e-06 Final line search alpha, max atom move = 1 4.98721e-06 Iterations, force evaluations = 772 1539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.376 | 15.376 | 15.376 | 0.0 | 97.60 Neigh | 0.064093 | 0.064093 | 0.064093 | 0.0 | 0.41 Comm | 0.083425 | 0.083425 | 0.083425 | 0.0 | 0.53 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.01 Other | | 0.2293 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136981 ave 136981 max 136981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136981 Ave neighs/atom = 1180.87 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 : 630338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630338 -13.757385 -13.757385 12.075808 -2.6269596 1.3182756 37.536108 -13.757385 0 630400 -13.758022 -13.758022 0.59488811 0.64510495 0.67465615 0.46490321 -13.758022 0 630500 -13.758045 -13.758045 -0.017222911 -0.02808326 -0.041109209 0.017523736 -13.758045 0 630600 -13.758045 -13.758045 -0.05959204 -0.11534993 -0.1214043 0.057978106 -13.758045 0 630700 -13.758045 -13.758045 0.0018402401 -0.00015698283 0.0019452969 0.0037324064 -13.758045 0 630765 -13.758045 -13.758045 -3.7370605e-05 -3.7327869e-05 -3.8134367e-05 -3.6649578e-05 -13.758045 0 Loop time of 8.8082 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 = -13.7573846611 -13.7580450628 -13.7580450628 Force two-norm initial, final = 0.124331 2.14265e-07 Force max component initial, final = 0.121675 1.23662e-07 Final line search alpha, max atom move = 1 1.23662e-07 Iterations, force evaluations = 427 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5544 | 8.5544 | 8.5544 | 0.0 | 97.12 Neigh | 0.079688 | 0.079688 | 0.079688 | 0.0 | 0.90 Comm | 0.047983 | 0.047983 | 0.047983 | 0.0 | 0.54 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.01 Other | | 0.1253 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136941 ave 136941 max 136941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136941 Ave neighs/atom = 1180.53 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 : 630765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630765 -13.75184 -13.75184 10.123203 -2.5250885 1.1604691 31.734227 -13.75184 0 630800 -13.752283 -13.752283 1.649262 0.32235482 1.4760755 3.1493558 -13.752283 0 630900 -13.752315 -13.752315 0.46911911 0.34228578 1.1265703 -0.061498767 -13.752315 0 631000 -13.752316 -13.752316 -0.17676379 -0.13821968 -0.28545709 -0.10661461 -13.752316 0 631100 -13.752316 -13.752316 0.021041979 -0.0055523634 0.069022442 -0.00034414186 -13.752316 0 631200 -13.752316 -13.752316 0.072623026 0.084524373 0.15743468 -0.024089978 -13.752316 0 631300 -13.752316 -13.752316 0.011250943 0.0088392962 0.0069872542 0.017926279 -13.752316 0 631400 -13.752316 -13.752316 -0.00048175221 -0.0087716825 -0.0011214788 0.0084479047 -13.752316 0 631474 -13.752316 -13.752316 5.6569192e-07 1.7384794e-05 1.8225438e-05 -3.3913156e-05 -13.752316 0 Loop time of 14.0014 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7518403071 -13.7523159102 -13.7523159102 Force two-norm initial, final = 0.105196 3.12705e-07 Force max component initial, final = 0.102913 1.09978e-07 Final line search alpha, max atom move = 0.5 5.49891e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.662 | 13.662 | 13.662 | 0.0 | 97.57 Neigh | 0.058236 | 0.058236 | 0.058236 | 0.0 | 0.42 Comm | 0.074697 | 0.074697 | 0.074697 | 0.0 | 0.53 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.01 Other | | 0.2057 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136901 ave 136901 max 136901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136901 Ave neighs/atom = 1180.18 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 : 631474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631474 -13.747377 -13.747377 8.1364283 -2.2625354 0.95438325 25.717437 -13.747377 0 631500 -13.747658 -13.747658 2.1256893 4.0539294 0.36330366 1.9598349 -13.747658 0 631600 -13.747692 -13.747692 -0.030457709 -0.0040062947 0.24465196 -0.33201879 -13.747692 0 631700 -13.747692 -13.747692 -0.0013335374 -0.010121305 -0.0049732196 0.011093913 -13.747692 0 631800 -13.747692 -13.747692 0.0012034033 0.0023592387 0.00091927381 0.00033169757 -13.747692 0 631900 -13.747692 -13.747692 -0.0015414152 -3.1826304e-05 -0.0019604387 -0.0026319805 -13.747692 0 632000 -13.747692 -13.747692 -0.00012378418 -0.00056945089 5.3769024e-05 0.00014432933 -13.747692 0 632045 -13.747692 -13.747692 -0.00068576365 -0.00052526049 -0.00095764368 -0.00057438678 -13.747692 0 Loop time of 11.3957 on 1 procs for 571 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7473765704 -13.7476923833 -13.7476923833 Force two-norm initial, final = 0.0853152 4.02127e-06 Force max component initial, final = 0.083432 3.10765e-06 Final line search alpha, max atom move = 1 3.10765e-06 Iterations, force evaluations = 571 1139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.135 | 11.135 | 11.135 | 0.0 | 97.71 Neigh | 0.032989 | 0.032989 | 0.032989 | 0.0 | 0.29 Comm | 0.060029 | 0.060029 | 0.060029 | 0.0 | 0.53 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.00 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.01 Other | | 0.1667 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136885 ave 136885 max 136885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136885 Ave neighs/atom = 1180.04 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 : 632045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632045 -13.743961 -13.743961 6.19673 -1.8585056 0.72017648 19.728519 -13.743961 0 632100 -13.744142 -13.744142 -1.011991 -2.1553681 -1.3271678 0.44656284 -13.744142 0 632200 -13.744148 -13.744148 -0.16547045 -0.45967243 -0.02573526 -0.011003674 -13.744148 0 632300 -13.744149 -13.744149 -0.048593433 -0.043163166 0.0049922937 -0.10760943 -13.744149 0 632400 -13.744149 -13.744149 -0.018534674 -0.017533022 -0.019484883 -0.018586118 -13.744149 0 632500 -13.744149 -13.744149 -0.014113026 -0.015868252 -0.0044440784 -0.022026747 -13.744149 0 632600 -13.744149 -13.744149 -0.00031809838 -0.0014883044 0.00029656906 0.00023744023 -13.744149 0 632700 -13.744149 -13.744149 2.2452695e-05 2.4840839e-06 1.7779497e-05 4.7094503e-05 -13.744149 0 632751 -13.744149 -13.744149 1.9043223e-09 -6.5584114e-10 6.0178116e-09 3.5099626e-10 -13.744149 0 Loop time of 14.0636 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.743960926 -13.7441490847 -13.7441490847 Force two-norm initial, final = 0.065485 2.39737e-09 Force max component initial, final = 0.064023 4.62587e-10 Final line search alpha, max atom move = 0.5 2.31293e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.751 | 13.751 | 13.751 | 0.0 | 97.78 Neigh | 0.029881 | 0.029881 | 0.029881 | 0.0 | 0.21 Comm | 0.073879 | 0.073879 | 0.073879 | 0.0 | 0.53 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.01 Other | | 0.2075 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136693 ave 136693 max 136693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136693 Ave neighs/atom = 1178.39 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 : 632751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632751 -13.741557 -13.741557 4.3412717 -1.3501553 0.50506638 13.868904 -13.741557 0 632800 -13.74165 -13.74165 0.016638628 0.055600597 0.057611932 -0.063296647 -13.74165 0 632900 -13.741652 -13.741652 -0.0097259898 -0.035675198 -0.05452863 0.061025858 -13.741652 0 633000 -13.741652 -13.741652 -0.0017899043 -0.0050319366 0.0077838118 -0.008121588 -13.741652 0 633100 -13.741652 -13.741652 -0.0012114094 -0.011137938 -0.00042262614 0.0079263354 -13.741652 0 633200 -13.741652 -13.741652 -0.0021153034 0.0035260904 0.0092944822 -0.019166483 -13.741652 0 633300 -13.741652 -13.741652 1.091156e-05 1.7265968e-05 1.0589048e-05 4.8796633e-06 -13.741652 0 633400 -13.741652 -13.741652 1.5042505e-06 1.2363008e-06 1.4774619e-06 1.7989888e-06 -13.741652 0 633457 -13.741652 -13.741652 2.4759956e-10 3.880067e-09 -4.7697244e-09 1.6324561e-09 -13.741652 0 Loop time of 14.0605 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7415574806 -13.7416517959 -13.7416517959 Force two-norm initial, final = 0.04605 3.72411e-10 Force max component initial, final = 0.0450184 7.93952e-11 Final line search alpha, max atom move = 0.5 3.96976e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.755 | 13.755 | 13.755 | 0.0 | 97.83 Neigh | 0.02344 | 0.02344 | 0.02344 | 0.0 | 0.17 Comm | 0.073387 | 0.073387 | 0.073387 | 0.0 | 0.52 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.01 Other | | 0.2077 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136821 ave 136821 max 136821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136821 Ave neighs/atom = 1179.49 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 : 633457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633457 -13.740138 -13.740138 2.5274915 -0.84661741 0.28255652 8.1465354 -13.740138 0 633500 -13.74017 -13.74017 -0.039846501 -0.31980705 0.67724774 -0.47698019 -13.74017 0 633600 -13.740171 -13.740171 0.01289891 0.14788445 -0.11430474 0.0051170152 -13.740171 0 633700 -13.740171 -13.740171 -0.11050251 -0.10444173 -0.070013051 -0.15705275 -13.740171 0 633800 -13.740171 -13.740171 -0.019187821 -0.056763421 0.047744301 -0.048544343 -13.740171 0 633900 -13.740172 -13.740172 -0.00072903061 0.00075978882 -0.0019892141 -0.00095766657 -13.740172 0 634000 -13.740172 -13.740172 0.00047925312 0.0011336265 0.00056259617 -0.00025846332 -13.740172 0 634100 -13.740172 -13.740172 0.00064898776 0.00057810091 0.00069699385 0.00067186852 -13.740172 0 634163 -13.740172 -13.740172 -1.0300214e-08 -2.7208655e-08 -1.4448079e-07 1.407888e-07 -13.740172 0 Loop time of 14.3134 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.740138362 -13.7401715503 -13.7401715503 Force two-norm initial, final = 0.0270684 8.04686e-08 Force max component initial, final = 0.0264483 1.5886e-08 Final line search alpha, max atom move = 0.5 7.943e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.012 | 14.012 | 14.012 | 0.0 | 97.90 Neigh | 0.013273 | 0.013273 | 0.013273 | 0.0 | 0.09 Comm | 0.074221 | 0.074221 | 0.074221 | 0.0 | 0.52 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.01 Other | | 0.2123 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136837 ave 136837 max 136837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136837 Ave neighs/atom = 1179.63 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634163 -13.739686 -13.739686 0.83596663 -0.23258963 0.096209957 2.6442796 -13.739686 0 634200 -13.739689 -13.739689 0.017399278 0.0086864024 0.016228236 0.027283195 -13.739689 0 634300 -13.739689 -13.739689 -0.0038327372 -0.0016183692 -0.0026264678 -0.0072533747 -13.739689 0 634400 -13.739689 -13.739689 0.00044582093 -0.0024360743 -0.0048097438 0.0085832809 -13.739689 0 634500 -13.739689 -13.739689 0.00041581518 0.00044318564 0.0008635683 -5.930841e-05 -13.739689 0 634581 -13.739689 -13.739689 -6.5359324e-05 -5.1454785e-05 -8.5550088e-05 -5.9073097e-05 -13.739689 0 Loop time of 8.36252 on 1 procs for 418 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.73968554 -13.7396890712 -13.7396890712 Force two-norm initial, final = 0.00877255 3.80307e-07 Force max component initial, final = 0.00858573 2.77782e-07 Final line search alpha, max atom move = 1 2.77782e-07 Iterations, force evaluations = 418 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1851 | 8.1851 | 8.1851 | 0.0 | 97.88 Neigh | 0.009686 | 0.009686 | 0.009686 | 0.0 | 0.12 Comm | 0.043564 | 0.043564 | 0.043564 | 0.0 | 0.52 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.01 Other | | 0.1234 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136799 ave 136799 max 136799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136799 Ave neighs/atom = 1179.3 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634581 -13.740194 -13.740194 -0.84693997 0.29145103 -0.093744289 -2.7385266 -13.740194 0 634600 -13.740197 -13.740197 -0.12339133 -0.067276857 -0.14738362 -0.1555135 -13.740197 0 634700 -13.740197 -13.740197 -0.077357579 -0.14349955 0.058787171 -0.14736035 -13.740197 0 634800 -13.740198 -13.740198 -0.0028021792 -0.0046354252 0.0026809846 -0.0064520969 -13.740198 0 634900 -13.740198 -13.740198 -0.0039441861 -0.010761371 0.012357574 -0.013428761 -13.740198 0 635000 -13.740198 -13.740198 0.00036000319 -0.00092739254 0.00058343682 0.0014239653 -13.740198 0 635100 -13.740198 -13.740198 -6.3521715e-06 -7.7577391e-06 -4.3231239e-05 3.1932463e-05 -13.740198 0 635107 -13.740198 -13.740198 -5.2642391e-06 -7.8065067e-06 -5.4133017e-06 -2.5729088e-06 -13.740198 0 Loop time of 10.4615 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 = -13.7401936594 -13.7401975325 -13.7401975325 Force two-norm initial, final = 0.009101 4.66964e-08 Force max component initial, final = 0.00889205 2.53469e-08 Final line search alpha, max atom move = 1 2.53469e-08 Iterations, force evaluations = 526 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.246 | 10.246 | 10.246 | 0.0 | 97.94 Neigh | 0.0043833 | 0.0043833 | 0.0043833 | 0.0 | 0.04 Comm | 0.054565 | 0.054565 | 0.054565 | 0.0 | 0.52 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.01 Other | | 0.1558 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136735 ave 136735 max 136735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136735 Ave neighs/atom = 1178.75 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635107 -13.741671 -13.741671 -2.4540997 0.83804026 -0.27841547 -7.9219239 -13.741671 0 635200 -13.741702 -13.741702 -0.031841382 0.17072015 -0.020066425 -0.24617787 -13.741702 0 635300 -13.741704 -13.741704 0.11238155 0.11280627 0.02239416 0.20194423 -13.741704 0 635400 -13.741704 -13.741704 -0.050537121 -0.051690538 -0.074314851 -0.025605975 -13.741704 0 635500 -13.741704 -13.741704 0.0058792189 0.0038284416 0.0034936562 0.010315559 -13.741704 0 635600 -13.741704 -13.741704 -0.0069574121 -0.0089060506 0.0021967756 -0.014162961 -13.741704 0 635700 -13.741704 -13.741704 0.00085758106 0.0017359218 -0.0015191415 0.0023559628 -13.741704 0 635800 -13.741704 -13.741704 -9.3640506e-06 -4.4762112e-05 4.752094e-05 -3.085098e-05 -13.741704 0 635819 -13.741704 -13.741704 -1.6243712e-06 -1.1370768e-06 -1.3936878e-06 -2.3423488e-06 -13.741704 0 Loop time of 14.5458 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7416707965 -13.7417041583 -13.7417041583 Force two-norm initial, final = 0.0263319 7.14398e-08 Force max component initial, final = 0.0257217 1.7866e-08 Final line search alpha, max atom move = 0.5 8.93298e-09 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.242 | 14.242 | 14.242 | 0.0 | 97.91 Neigh | 0.01461 | 0.01461 | 0.01461 | 0.0 | 0.10 Comm | 0.075188 | 0.075188 | 0.075188 | 0.0 | 0.52 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.01 Other | | 0.2133 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136767 ave 136767 max 136767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136767 Ave neighs/atom = 1179.03 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 : 635819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635819 -13.744137 -13.744137 -4.0874695 1.3078073 -0.48461363 -13.085602 -13.744137 0 635900 -13.744228 -13.744228 -0.21613192 -0.35575373 -0.24839683 -0.04424521 -13.744228 0 636000 -13.744229 -13.744229 -0.060716546 -0.04618257 0.08969752 -0.22566459 -13.744229 0 636100 -13.744229 -13.744229 -0.019474966 0.0057336508 -0.046117282 -0.018041266 -13.744229 0 636200 -13.744229 -13.744229 0.0016872041 0.0024345845 0.0027243595 -9.7331719e-05 -13.744229 0 636300 -13.744229 -13.744229 -0.001207677 -0.0013343266 -0.001167907 -0.0011207975 -13.744229 0 636400 -13.744229 -13.744229 0.00050966612 0.00042094298 0.00043805541 0.00066999997 -13.744229 0 636500 -13.744229 -13.744229 -4.5302768e-06 -2.0606097e-06 -3.0334361e-06 -8.4967845e-06 -13.744229 0 636530 -13.744229 -13.744229 6.0415695e-09 1.6863301e-07 -5.2822914e-07 3.7772083e-07 -13.744229 0 Loop time of 14.2438 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7441368251 -13.7442287797 -13.7442287797 Force two-norm initial, final = 0.0434634 5.87174e-09 Force max component initial, final = 0.0424832 1.71465e-09 Final line search alpha, max atom move = 0.5 8.57326e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.937 | 13.937 | 13.937 | 0.0 | 97.85 Neigh | 0.022345 | 0.022345 | 0.022345 | 0.0 | 0.16 Comm | 0.073618 | 0.073618 | 0.073618 | 0.0 | 0.52 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.01 Other | | 0.2094 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136759 ave 136759 max 136759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136759 Ave neighs/atom = 1178.96 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 : 636530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636530 -13.747621 -13.747621 -5.7049787 1.6746584 -0.68254723 -18.107047 -13.747621 0 636600 -13.747799 -13.747799 -0.19853284 -1.164549 1.2444524 -0.67550195 -13.747799 0 636700 -13.7478 -13.7478 -0.10823235 0.024759974 -0.18579125 -0.16366576 -13.7478 0 636800 -13.7478 -13.7478 -0.014663164 -0.013558848 0.020774012 -0.051204658 -13.7478 0 636900 -13.7478 -13.7478 -0.024882229 -0.13724836 0.083052609 -0.020450939 -13.7478 0 637000 -13.7478 -13.7478 -0.00010530136 -0.0011211758 0.0013045897 -0.00049931792 -13.7478 0 637100 -13.7478 -13.7478 -0.00061850251 -0.00039623256 -0.00088377675 -0.00057549823 -13.7478 0 637200 -13.7478 -13.7478 0.00028745195 -0.00071820762 6.7887237e-06 0.0015737747 -13.7478 0 637300 -13.7478 -13.7478 0.00053407259 0.00086521609 0.00013869581 0.00059830588 -13.7478 0 637400 -13.7478 -13.7478 -2.5453465e-07 -9.2786526e-06 3.9323743e-06 4.5826744e-06 -13.7478 0 637500 -13.7478 -13.7478 -2.1585508e-08 -4.2830164e-08 -1.3183767e-08 -8.742591e-09 -13.7478 0 637600 -13.7478 -13.7478 -1.5694254e-10 -2.8590182e-10 -2.1438182e-10 2.9456026e-11 -13.7478 0 637638 -13.7478 -13.7478 2.0184887e-12 6.303573e-11 -1.487107e-10 9.1730437e-11 -13.7478 0 Loop time of 22.1739 on 1 procs for 1108 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7476212568 -13.7478004696 -13.7478004696 Force two-norm initial, final = 0.0600971 1.52056e-12 Force max component initial, final = 0.0587752 4.82605e-13 Final line search alpha, max atom move = 1 4.82605e-13 Iterations, force evaluations = 1108 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.686 | 21.686 | 21.686 | 0.0 | 97.80 Neigh | 0.046573 | 0.046573 | 0.046573 | 0.0 | 0.21 Comm | 0.11479 | 0.11479 | 0.11479 | 0.0 | 0.52 Output | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.00 Modify | 0.0015275 | 0.0015275 | 0.0015275 | 0.0 | 0.01 Other | | 0.3248 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136731 ave 136731 max 136731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136731 Ave neighs/atom = 1178.72 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 : 637638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637638 -13.752158 -13.752158 -7.3017162 1.9639401 -0.85715417 -23.011934 -13.752158 0 637700 -13.752438 -13.752438 -0.19007877 1.8253967 -1.5957514 -0.79988168 -13.752438 0 637800 -13.752452 -13.752452 -0.023571791 -0.086762175 0.05082043 -0.034773629 -13.752452 0 637900 -13.752453 -13.752453 0.0037336995 0.0096668035 0.0053882197 -0.0038539248 -13.752453 0 638000 -13.752453 -13.752453 -0.00016672756 0.002119167 0.0020525942 -0.0046719439 -13.752453 0 638100 -13.752453 -13.752453 0.00026447976 0.00031624662 0.00019170732 0.00028548535 -13.752453 0 638200 -13.752453 -13.752453 9.6338036e-05 0.0001485832 3.9621656e-05 0.00010080925 -13.752453 0 638300 -13.752453 -13.752453 2.3332877e-05 2.8687377e-05 3.4188632e-05 7.1226197e-06 -13.752453 0 638344 -13.752453 -13.752453 -1.2640977e-09 9.9460715e-11 1.1546042e-08 -1.5437796e-08 -13.752453 0 Loop time of 14.0839 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7521580772 -13.752452669 -13.752452669 Force two-norm initial, final = 0.0763197 8.13931e-09 Force max component initial, final = 0.0746779 2.20106e-09 Final line search alpha, max atom move = 0.5 1.10053e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.745 | 13.745 | 13.745 | 0.0 | 97.60 Neigh | 0.054193 | 0.054193 | 0.054193 | 0.0 | 0.38 Comm | 0.075413 | 0.075413 | 0.075413 | 0.0 | 0.54 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.01 Other | | 0.2077 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136715 ave 136715 max 136715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136715 Ave neighs/atom = 1178.58 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 : 638344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638344 -13.757775 -13.757775 -8.8196141 2.1231731 -0.98112331 -27.600892 -13.757775 0 638400 -13.758199 -13.758199 0.20363763 -0.41318166 0.16679344 0.85730109 -13.758199 0 638500 -13.75821 -13.75821 0.064321111 0.069696913 0.10257941 0.020687012 -13.75821 0 638600 -13.75821 -13.75821 0.0030575347 -0.0080921492 -0.01342058 0.030685333 -13.75821 0 638700 -13.75821 -13.75821 -0.00029495095 0.017833616 -0.025700293 0.006981825 -13.75821 0 638800 -13.75821 -13.75821 -0.00027557099 0.00094041987 0.0010701124 -0.0028372452 -13.75821 0 638900 -13.75821 -13.75821 -0.0010138573 -0.0023162676 -0.002299865 0.0015745607 -13.75821 0 639000 -13.75821 -13.75821 -0.0017407536 -0.0008827945 -0.0011119928 -0.0032274737 -13.75821 0 639100 -13.75821 -13.75821 -0.00068113606 0.0013046276 -0.0011002037 -0.0022478321 -13.75821 0 639200 -13.75821 -13.75821 9.2288794e-05 0.00010028134 -2.962996e-05 0.000206215 -13.75821 0 639300 -13.75821 -13.75821 -0.0002072409 -0.00024070416 -0.00024111908 -0.00013989945 -13.75821 0 639400 -13.75821 -13.75821 -4.5037764e-10 3.1713285e-08 -6.5800464e-08 3.2736045e-08 -13.75821 0 639401 -13.75821 -13.75821 -4.5037764e-10 3.1713285e-08 -6.5800464e-08 3.2736045e-08 -13.75821 0 Loop time of 21.12 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7577752298 -13.7582101715 -13.7582101715 Force two-norm initial, final = 0.091476 1.18486e-08 Force max component initial, final = 0.0895416 2.34408e-09 Final line search alpha, max atom move = 0.5 1.17204e-09 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.641 | 20.641 | 20.641 | 0.0 | 97.73 Neigh | 0.055314 | 0.055314 | 0.055314 | 0.0 | 0.26 Comm | 0.11133 | 0.11133 | 0.11133 | 0.0 | 0.53 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.0014594 | 0.0014594 | 0.0014594 | 0.0 | 0.01 Other | | 0.3108 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136883 ave 136883 max 136883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136883 Ave neighs/atom = 1180.03 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639401 -13.764478 -13.764478 -10.295802 2.0973284 -1.1110465 -31.873686 -13.764478 0 639500 -13.765059 -13.765059 -0.35285291 -0.1819364 -0.2737839 -0.60283845 -13.765059 0 639600 -13.765064 -13.765064 -0.16298366 -0.26666108 -0.038176828 -0.18411306 -13.765064 0 639700 -13.765066 -13.765066 -0.23942992 -0.15614136 -0.1606622 -0.4014862 -13.765066 0 639800 -13.765071 -13.765071 0.21419583 0.26065209 0.11708724 0.26484816 -13.765071 0 639900 -13.765071 -13.765071 0.00040300377 0.0010588641 -0.0027924069 0.0029425541 -13.765071 0 640000 -13.765071 -13.765071 -0.0019353303 -0.0032538717 -0.001992148 -0.00055997128 -13.765071 0 640100 -13.765071 -13.765071 7.8591348e-05 0.0034860485 -0.00087242697 -0.0023778475 -13.765071 0 640200 -13.765071 -13.765071 6.7593515e-06 1.9777256e-05 6.9837037e-06 -6.4829051e-06 -13.765071 0 640300 -13.765071 -13.765071 -5.5080722e-11 8.0242533e-09 -3.5599959e-09 -4.6294996e-09 -13.765071 0 640400 -13.765071 -13.765071 3.1996849e-11 -2.9009557e-11 3.2347446e-10 -1.9847436e-10 -13.765071 0 640402 -13.765071 -13.765071 1.765023e-10 2.2927025e-10 1.3689907e-11 2.8654674e-10 -13.765071 0 Loop time of 19.9824 on 1 procs for 1001 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7644775552 -13.7650708837 -13.7650708837 Force two-norm initial, final = 0.10555 1.34574e-12 Force max component initial, final = 0.103364 9.29262e-13 Final line search alpha, max atom move = 1 9.29262e-13 Iterations, force evaluations = 1001 2001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.498 | 19.498 | 19.498 | 0.0 | 97.58 Neigh | 0.081279 | 0.081279 | 0.081279 | 0.0 | 0.41 Comm | 0.10721 | 0.10721 | 0.10721 | 0.0 | 0.54 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.0013175 | 0.0013175 | 0.0013175 | 0.0 | 0.01 Other | | 0.2939 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136971 ave 136971 max 136971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136971 Ave neighs/atom = 1180.78 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640402 -13.772213 -13.772213 -11.577647 1.9228365 -1.1659456 -35.489832 -13.772213 0 640500 -13.772942 -13.772942 0.25767157 0.9478128 -0.21828079 0.043482707 -13.772942 0 640600 -13.77295 -13.77295 0.2513026 0.22244678 -0.036403826 0.56786486 -13.77295 0 640700 -13.772953 -13.772953 0.13474967 -0.12645488 0.58654244 -0.055838564 -13.772953 0 640800 -13.772965 -13.772965 -0.18028318 -0.11006557 -0.34468733 -0.086096644 -13.772965 0 640900 -13.772967 -13.772967 -0.036886547 0.05221034 -0.054857345 -0.10801264 -13.772967 0 641000 -13.772967 -13.772967 0.045980021 0.095018723 0.015009723 0.027911619 -13.772967 0 641100 -13.772967 -13.772967 0.0014516649 0.0066335956 -0.0088602108 0.0065816098 -13.772967 0 641180 -13.772967 -13.772967 0.00033887398 0.00021329126 0.00033351433 0.00046981635 -13.772967 0 Loop time of 15.7839 on 1 procs for 778 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.772212589 -13.7729665618 -13.7729665618 Force two-norm initial, final = 0.11744 3.05098e-06 Force max component initial, final = 0.11504 1.52295e-06 Final line search alpha, max atom move = 1 1.52295e-06 Iterations, force evaluations = 778 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.384 | 15.384 | 15.384 | 0.0 | 97.47 Neigh | 0.083232 | 0.083232 | 0.083232 | 0.0 | 0.53 Comm | 0.084766 | 0.084766 | 0.084766 | 0.0 | 0.54 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.01 Other | | 0.2305 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137016 ave 137016 max 137016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137016 Ave neighs/atom = 1181.17 Neighbor list builds = 34 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641180 -13.780815 -13.780815 -12.53385 1.53755 -1.0867905 -38.052311 -13.780815 0 641200 -13.781573 -13.781573 2.7053481 1.0079765 2.6657497 4.442318 -13.781573 0 641300 -13.781697 -13.781697 -0.21930846 -0.47738247 -0.23881761 0.058274704 -13.781697 0 641400 -13.781702 -13.781702 0.10643309 0.19910337 -0.092130826 0.21232674 -13.781702 0 641500 -13.781702 -13.781702 0.086591771 0.042752505 0.035572761 0.18145005 -13.781702 0 641600 -13.781702 -13.781702 -0.0055790905 -0.018059447 -0.032181887 0.033504062 -13.781702 0 641700 -13.781702 -13.781702 -0.0022827772 -0.0075253092 -0.0040394473 0.0047164251 -13.781702 0 641800 -13.781702 -13.781702 -0.0024678857 -0.0047939424 -0.0013594456 -0.0012502692 -13.781702 0 641900 -13.781702 -13.781702 -5.9314509e-07 2.6711549e-06 -3.6158684e-06 -8.3472175e-07 -13.781702 0 641924 -13.781702 -13.781702 -2.8472638e-06 -3.3717086e-05 2.9466297e-05 -4.2910021e-06 -13.781702 0 Loop time of 15.0138 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 = -13.7808151706 -13.7817020639 -13.7817020639 Force two-norm initial, final = 0.125825 1.47126e-07 Force max component initial, final = 0.123287 1.09174e-07 Final line search alpha, max atom move = 1 1.09174e-07 Iterations, force evaluations = 744 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.584 | 14.584 | 14.584 | 0.0 | 97.14 Neigh | 0.12342 | 0.12342 | 0.12342 | 0.0 | 0.82 Comm | 0.0841 | 0.0841 | 0.0841 | 0.0 | 0.56 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.01 Other | | 0.2205 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137040 ave 137040 max 137040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137040 Ave neighs/atom = 1181.38 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 : 641924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641924 -13.789925 -13.789925 -13.003742 0.75511328 -0.84543991 -38.920899 -13.789925 0 642000 -13.790841 -13.790841 1.1396475 -1.2756696 3.1833519 1.5112601 -13.790841 0 642100 -13.790868 -13.790868 -0.032106258 0.12196075 -0.13229997 -0.085979554 -13.790868 0 642200 -13.790868 -13.790868 0.0052238592 0.0058265134 0.0051525155 0.0046925487 -13.790868 0 642300 -13.790868 -13.790868 -0.0072197265 -0.018710606 0.0021164469 -0.0050650206 -13.790868 0 642400 -13.790868 -13.790868 -0.0020096241 0.0013636162 -0.0030431941 -0.0043492944 -13.790868 0 642500 -13.790868 -13.790868 -0.00014763888 4.7088817e-05 -0.00039635843 -9.364702e-05 -13.790868 0 642600 -13.790868 -13.790868 -3.6161963e-05 -5.4170827e-05 -4.0389607e-05 -1.3925454e-05 -13.790868 0 642635 -13.790868 -13.790868 2.3762135e-09 -3.8814419e-07 1.9504874e-07 2.002241e-07 -13.790868 0 Loop time of 14.354 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7899247798 -13.7908684924 -13.7908684924 Force two-norm initial, final = 0.128592 3.01286e-09 Force max component initial, final = 0.126036 1.25612e-09 Final line search alpha, max atom move = 0.5 6.28058e-10 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.947 | 13.947 | 13.947 | 0.0 | 97.17 Neigh | 0.11766 | 0.11766 | 0.11766 | 0.0 | 0.82 Comm | 0.079373 | 0.079373 | 0.079373 | 0.0 | 0.55 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.00 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.01 Other | | 0.2083 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137182 ave 137182 max 137182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137182 Ave neighs/atom = 1182.6 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 : 642635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642635 -13.79888 -13.79888 -12.556067 -0.39936814 -0.32941086 -36.939421 -13.79888 0 642700 -13.799718 -13.799718 0.17952114 -0.095923423 0.33887416 0.29561268 -13.799718 0 642800 -13.79974 -13.79974 0.021256711 0.0064078652 0.048815001 0.0085472656 -13.79974 0 642900 -13.79974 -13.79974 0.0027676873 -0.0028409441 0.00053969353 0.010604313 -13.79974 0 643000 -13.79974 -13.79974 0.0007649553 0.00066487017 -0.0011804783 0.0028104741 -13.79974 0 643100 -13.79974 -13.79974 2.6354884e-05 3.1863468e-05 0.00012888572 -8.1684537e-05 -13.79974 0 643200 -13.79974 -13.79974 -0.0003149635 -0.00021126114 -0.00057456207 -0.00015906728 -13.79974 0 643300 -13.79974 -13.79974 7.4172831e-06 -3.9790307e-06 6.2423753e-06 1.9988505e-05 -13.79974 0 643341 -13.79974 -13.79974 1.5099469e-10 -5.673025e-10 6.6774458e-09 -5.6571592e-09 -13.79974 0 Loop time of 14.1202 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7988799521 -13.7997403857 -13.7997403857 Force two-norm initial, final = 0.122013 3.27439e-09 Force max component initial, final = 0.119558 7.80165e-10 Final line search alpha, max atom move = 0.5 3.90082e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.756 | 13.756 | 13.756 | 0.0 | 97.42 Neigh | 0.081254 | 0.081254 | 0.081254 | 0.0 | 0.58 Comm | 0.075955 | 0.075955 | 0.075955 | 0.0 | 0.54 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.01 Other | | 0.2057 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137262 ave 137262 max 137262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137262 Ave neighs/atom = 1183.29 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 : 643341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643341 -13.806634 -13.806634 -10.694782 -1.7496008 0.63178831 -30.966535 -13.806634 0 643400 -13.807211 -13.807211 -0.2463832 0.1872099 -0.47827351 -0.44808597 -13.807211 0 643500 -13.807236 -13.807236 0.33197256 0.36542209 0.12217713 0.50831847 -13.807236 0 643600 -13.807238 -13.807238 -0.083264135 -0.11740713 -0.32149718 0.18911191 -13.807238 0 643700 -13.807239 -13.807239 0.0037274851 0.013169001 -0.0088524895 0.0068659438 -13.807239 0 643800 -13.807239 -13.807239 0.008009497 0.054715003 0.002144131 -0.032830643 -13.807239 0 643900 -13.807239 -13.807239 0.0010159595 -0.0018902167 0.0036564774 0.0012816178 -13.807239 0 644000 -13.807239 -13.807239 0.00046799481 -0.00046337669 0.00045058192 0.0014167792 -13.807239 0 644100 -13.807239 -13.807239 0.00015555737 -0.0014785322 0.0038688598 -0.0019236555 -13.807239 0 644200 -13.807239 -13.807239 2.2756717e-05 -3.0827627e-05 6.2395265e-05 3.6702515e-05 -13.807239 0 644300 -13.807239 -13.807239 2.397745e-05 -7.6305206e-06 3.8352137e-05 4.1210733e-05 -13.807239 0 644349 -13.807239 -13.807239 -2.4173541e-07 4.1015692e-07 -1.6383311e-06 5.0296797e-07 -13.807239 0 Loop time of 20.4202 on 1 procs for 1008 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8066339494 -13.8072392546 -13.8072392546 Force two-norm initial, final = 0.102463 6.6916e-09 Force max component initial, final = 0.100179 5.29811e-09 Final line search alpha, max atom move = 1 5.29811e-09 Iterations, force evaluations = 1008 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.912 | 19.912 | 19.912 | 0.0 | 97.51 Neigh | 0.10094 | 0.10094 | 0.10094 | 0.0 | 0.49 Comm | 0.10829 | 0.10829 | 0.10829 | 0.0 | 0.53 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.00 Modify | 0.0014567 | 0.0014567 | 0.0014567 | 0.0 | 0.01 Other | | 0.2975 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137238 ave 137238 max 137238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137238 Ave neighs/atom = 1183.09 Neighbor list builds = 44 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644349 -13.811877 -13.811877 -7.159719 -3.1989221 2.0284968 -20.308732 -13.811877 0 644400 -13.812122 -13.812122 -0.12406314 -0.05747592 0.029885144 -0.34459865 -13.812122 0 644500 -13.812133 -13.812133 0.054115425 0.049994949 0.27146009 -0.15910876 -13.812133 0 644600 -13.812133 -13.812133 0.00049540383 0.00082394586 7.9979067e-05 0.00058228657 -13.812133 0 644700 -13.812133 -13.812133 0.00017276722 8.211986e-05 0.00021155516 0.00022462663 -13.812133 0 644710 -13.812133 -13.812133 -2.4875268e-05 -2.1914006e-05 -2.5016607e-05 -2.7695191e-05 -13.812133 0 Loop time of 7.23106 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8118773427 -13.8121334596 -13.8121334596 Force two-norm initial, final = 0.068201 4.57649e-07 Force max component initial, final = 0.0656747 1.01313e-07 Final line search alpha, max atom move = 0.5 5.06563e-08 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0223 | 7.0223 | 7.0223 | 0.0 | 97.11 Neigh | 0.064444 | 0.064444 | 0.064444 | 0.0 | 0.89 Comm | 0.039871 | 0.039871 | 0.039871 | 0.0 | 0.55 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.01 Other | | 0.1039 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137302 ave 137302 max 137302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137302 Ave neighs/atom = 1183.64 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 : 644710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644710 -13.81353 -13.81353 -2.2439969 -4.5436194 3.6877952 -5.8761665 -13.81353 0 644800 -13.81355 -13.81355 -0.074732225 -0.1096206 -0.26694407 0.152368 -13.81355 0 644900 -13.813551 -13.813551 0.089506023 -0.04930419 0.16884257 0.14897968 -13.813551 0 645000 -13.813552 -13.813552 -0.028733994 -0.017368712 -0.0040221276 -0.064811143 -13.813552 0 645100 -13.813552 -13.813552 0.022928749 0.01247306 0.012939995 0.043373193 -13.813552 0 645200 -13.813552 -13.813552 -0.0012671961 -0.001729522 -0.00041410269 -0.0016579636 -13.813552 0 645300 -13.813552 -13.813552 4.3913249e-05 3.6053113e-05 3.8984771e-05 5.6701864e-05 -13.813552 0 645400 -13.813552 -13.813552 -1.5746261e-06 -7.8398793e-07 -1.9020599e-06 -2.0378305e-06 -13.813552 0 645500 -13.813552 -13.813552 6.0530559e-09 1.1482363e-07 7.1766828e-08 -1.6843129e-07 -13.813552 0 645600 -13.813552 -13.813552 -1.2845104e-09 -5.4125794e-10 -3.2877419e-09 -2.4531327e-11 -13.813552 0 645700 -13.813552 -13.813552 -2.5328973e-11 -5.1291568e-11 1.7671147e-11 -4.23665e-11 -13.813552 0 Loop time of 19.9576 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 = -13.8135300726 -13.8135516124 -13.8135516124 Force two-norm initial, final = 0.0271066 2.73725e-13 Force max component initial, final = 0.0189978 1.65828e-13 Final line search alpha, max atom move = 1 1.65828e-13 Iterations, force evaluations = 990 1977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.553 | 19.553 | 19.553 | 0.0 | 97.97 Neigh | 0.0077138 | 0.0077138 | 0.0077138 | 0.0 | 0.04 Comm | 0.10227 | 0.10227 | 0.10227 | 0.0 | 0.51 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.0013471 | 0.0013471 | 0.0013471 | 0.0 | 0.01 Other | | 0.2929 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137270 ave 137270 max 137270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137270 Ave neighs/atom = 1183.36 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645700 -13.811445 -13.811445 3.0584968 -5.4268518 5.200224 9.4021183 -13.811445 0 645800 -13.811495 -13.811495 0.2438972 0.10196956 0.29968112 0.33004091 -13.811495 0 645900 -13.811497 -13.811497 0.20423308 0.085837701 0.30800626 0.21885527 -13.811497 0 646000 -13.811497 -13.811497 -0.061565738 0.054819994 -0.09606572 -0.14345149 -13.811497 0 646100 -13.811498 -13.811498 -0.020804695 -0.060245606 0.026875662 -0.02904414 -13.811498 0 646200 -13.811498 -13.811498 0.0018637344 -0.0031331675 0.0063792744 0.0023450963 -13.811498 0 646300 -13.811498 -13.811498 0.0001500864 0.00016684667 7.43918e-05 0.00020902072 -13.811498 0 646400 -13.811498 -13.811498 -2.4730147e-07 2.2420929e-06 -4.5745252e-06 1.5905279e-06 -13.811498 0 646406 -13.811498 -13.811498 -2.0703187e-08 -8.1426882e-09 -3.3519379e-08 -2.0447494e-08 -13.811498 0 Loop time of 14.0902 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8114447909 -13.8114978924 -13.8114978924 Force two-norm initial, final = 0.0394392 1.18436e-08 Force max component initial, final = 0.0303951 2.35909e-09 Final line search alpha, max atom move = 0.5 1.17954e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.795 | 13.795 | 13.795 | 0.0 | 97.91 Neigh | 0.01342 | 0.01342 | 0.01342 | 0.0 | 0.10 Comm | 0.073015 | 0.073015 | 0.073015 | 0.0 | 0.52 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.01 Other | | 0.2075 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137334 ave 137334 max 137334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137334 Ave neighs/atom = 1183.91 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 : 646406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646406 -13.80657 -13.80657 7.4121787 -5.7974628 6.1958589 21.83814 -13.80657 0 646500 -13.806829 -13.806829 -0.045515164 -0.15015018 -0.058259065 0.071863748 -13.806829 0 646600 -13.806831 -13.806831 -0.0039844874 -0.0080717844 9.8120442e-06 -0.0038914899 -13.806831 0 646700 -13.806831 -13.806831 0.0072570826 0.011140516 -0.0029974188 0.01362815 -13.806831 0 646800 -13.806831 -13.806831 0.00034151092 0.0018674401 0.00040074428 -0.0012436516 -13.806831 0 646900 -13.806831 -13.806831 3.5571587e-05 -0.00080511084 0.00067092989 0.00024089571 -13.806831 0 647000 -13.806831 -13.806831 -3.395966e-05 4.552396e-05 -6.8035941e-05 -7.9366999e-05 -13.806831 0 647100 -13.806831 -13.806831 1.2214024e-05 1.4490848e-05 -1.9418846e-05 4.157007e-05 -13.806831 0 647112 -13.806831 -13.806831 -2.2638578e-09 -2.0132497e-09 3.1037113e-09 -7.8820352e-09 -13.806831 0 Loop time of 14.3567 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.80657005 -13.8068314434 -13.8068314434 Force two-norm initial, final = 0.077179 6.27671e-09 Force max component initial, final = 0.0706051 1.183e-09 Final line search alpha, max atom move = 0.5 5.91502e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.028 | 14.028 | 14.028 | 0.0 | 97.71 Neigh | 0.042112 | 0.042112 | 0.042112 | 0.0 | 0.29 Comm | 0.075491 | 0.075491 | 0.075491 | 0.0 | 0.53 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.01 Other | | 0.2097 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137326 ave 137326 max 137326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137326 Ave neighs/atom = 1183.84 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 : 647112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647112 -13.800295 -13.800295 9.9474157 -5.7538348 6.4482345 29.147847 -13.800295 0 647200 -13.800736 -13.800736 1.5368649 3.0522577 2.7100434 -1.1517062 -13.800736 0 647300 -13.800742 -13.800742 -0.2398731 -0.30010108 -0.25731059 -0.16220763 -13.800742 0 647400 -13.800742 -13.800742 -0.097688716 -0.054679954 -0.148819 -0.089567194 -13.800742 0 647500 -13.800742 -13.800742 -0.0062643707 -0.031579895 0.008493702 0.0042930806 -13.800742 0 647600 -13.800742 -13.800742 -0.047579145 -0.046282857 -0.018710939 -0.077743639 -13.800742 0 647700 -13.800742 -13.800742 0.0051879232 0.0026390155 -0.0026691745 0.015593929 -13.800742 0 647800 -13.800742 -13.800742 0.00032957016 -0.00075940022 0.0004629246 0.0012851861 -13.800742 0 647900 -13.800742 -13.800742 0.0013577947 0.0014926991 0.0040091666 -0.0014284816 -13.800742 0 648000 -13.800742 -13.800742 5.5010515e-07 3.0822421e-07 -3.5851355e-07 1.7006048e-06 -13.800742 0 648100 -13.800742 -13.800742 8.276742e-07 1.3111532e-06 4.4764408e-07 7.2422528e-07 -13.800742 0 648175 -13.800742 -13.800742 4.950152e-08 4.7999947e-08 5.2935943e-08 4.7568671e-08 -13.800742 0 Loop time of 21.4806 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.800295369 -13.8007421003 -13.8007421003 Force two-norm initial, final = 0.100256 4.27305e-10 Force max component initial, final = 0.09426 1.71223e-10 Final line search alpha, max atom move = 0.5 8.56116e-11 Iterations, force evaluations = 1063 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.967 | 20.967 | 20.967 | 0.0 | 97.61 Neigh | 0.084594 | 0.084594 | 0.084594 | 0.0 | 0.39 Comm | 0.11375 | 0.11375 | 0.11375 | 0.0 | 0.53 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.0014987 | 0.0014987 | 0.0014987 | 0.0 | 0.01 Other | | 0.3134 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137331 ave 137331 max 137331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137331 Ave neighs/atom = 1183.89 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 : 648175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648175 -13.793756 -13.793756 10.692205 -5.4330119 6.0739146 31.435713 -13.793756 0 648200 -13.794218 -13.794218 -0.42938078 -0.97842379 0.97631238 -1.2860309 -13.794218 0 648300 -13.794264 -13.794264 0.20370633 0.68440959 0.059941041 -0.13323165 -13.794264 0 648400 -13.794265 -13.794265 0.0060270297 -0.21656325 0.053283733 0.1813606 -13.794265 0 648500 -13.794265 -13.794265 -0.0041993546 -0.083137621 0.099039267 -0.02849971 -13.794265 0 648600 -13.794265 -13.794265 -0.020245873 -0.015201219 -0.015204014 -0.030332385 -13.794265 0 648700 -13.794265 -13.794265 -0.0072061122 -0.0034172387 -0.00030450901 -0.017896589 -13.794265 0 648800 -13.794265 -13.794265 -0.0049802669 -0.0045589402 -0.0045133287 -0.0058685319 -13.794265 0 648884 -13.794265 -13.794265 1.2073696e-07 -5.0246565e-05 4.9846137e-05 7.6263808e-07 -13.794265 0 Loop time of 14.1746 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7937555275 -13.7942654577 -13.7942654577 Force two-norm initial, final = 0.107142 2.66545e-07 Force max component initial, final = 0.10169 1.62619e-07 Final line search alpha, max atom move = 0.5 8.13095e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.82 | 13.82 | 13.82 | 0.0 | 97.50 Neigh | 0.068754 | 0.068754 | 0.068754 | 0.0 | 0.49 Comm | 0.076237 | 0.076237 | 0.076237 | 0.0 | 0.54 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.01 Other | | 0.208 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137187 ave 137187 max 137187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137187 Ave neighs/atom = 1182.65 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 : 648884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648884 -13.78765 -13.78765 10.296645 -4.7872971 5.3672835 30.309949 -13.78765 0 648900 -13.788033 -13.788033 -0.80917892 6.1444142 -11.126001 2.5540505 -13.788033 0 649000 -13.788115 -13.788115 0.040271911 -0.13121256 0.24969796 0.0023303296 -13.788115 0 649100 -13.788116 -13.788116 0.01225631 0.031047718 -0.013636592 0.019357806 -13.788116 0 649200 -13.788116 -13.788116 0.0020287674 -0.00031842724 0.0045317109 0.0018730186 -13.788116 0 649300 -13.788116 -13.788116 -0.00045874477 -0.00035573862 -0.00020663612 -0.00081385958 -13.788116 0 649359 -13.788116 -13.788116 -3.2140134e-05 0.00016171915 0.00014496455 -0.0004031041 -13.788116 0 Loop time of 9.64538 on 1 procs for 475 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7876498575 -13.7881157101 -13.7881157101 Force two-norm initial, final = 0.102781 1.50757e-06 Force max component initial, final = 0.0980822 1.30438e-06 Final line search alpha, max atom move = 1 1.30438e-06 Iterations, force evaluations = 475 947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3852 | 9.3852 | 9.3852 | 0.0 | 97.30 Neigh | 0.066753 | 0.066753 | 0.066753 | 0.0 | 0.69 Comm | 0.052054 | 0.052054 | 0.052054 | 0.0 | 0.54 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.01 Other | | 0.1405 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137171 ave 137171 max 137171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137171 Ave neighs/atom = 1182.51 Neighbor list builds = 29 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 : 649359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649359 -13.78235 -13.78235 9.027992 -4.1219348 4.4438871 26.762024 -13.78235 0 649400 -13.782693 -13.782693 0.16357252 0.10321348 0.20380004 0.18370404 -13.782693 0 649500 -13.782713 -13.782713 -0.27304339 -0.22819239 0.0024503663 -0.59338815 -13.782713 0 649600 -13.782713 -13.782713 -0.023332377 -0.016887888 -0.0059689548 -0.047140289 -13.782713 0 649700 -13.782713 -13.782713 -0.03239659 -0.019766629 -0.016561125 -0.060862017 -13.782713 0 649800 -13.782713 -13.782713 -0.00073752322 -0.0013430328 -0.0031801563 0.0023106194 -13.782713 0 649900 -13.782713 -13.782713 -0.00017288865 0.00038521251 -3.7141566e-05 -0.00086673689 -13.782713 0 650000 -13.782713 -13.782713 0.00042427587 0.0002042078 0.0004722944 0.0005963254 -13.782713 0 650065 -13.782713 -13.782713 -6.4730496e-07 1.0512831e-05 -9.0863652e-06 -3.3683807e-06 -13.782713 0 Loop time of 14.12 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.782350317 -13.7827134764 -13.7827134764 Force two-norm initial, final = 0.0905485 7.27143e-07 Force max component initial, final = 0.0866306 1.77352e-07 Final line search alpha, max atom move = 0.5 8.86762e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.777 | 13.777 | 13.777 | 0.0 | 97.57 Neigh | 0.060376 | 0.060376 | 0.060376 | 0.0 | 0.43 Comm | 0.075056 | 0.075056 | 0.075056 | 0.0 | 0.53 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.01 Other | | 0.2063 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137115 ave 137115 max 137115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137115 Ave neighs/atom = 1182.03 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 : 650065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650065 -13.778033 -13.778033 7.3958627 -3.3255815 3.4924521 22.020718 -13.778033 0 650100 -13.778264 -13.778264 -0.1334084 -0.086466757 -0.15475088 -0.15900757 -13.778264 0 650200 -13.778278 -13.778278 0.0011597349 -0.06921851 -0.0017717902 0.074469505 -13.778278 0 650300 -13.778279 -13.778279 0.22045417 0.20129213 0.23245067 0.2276197 -13.778279 0 650400 -13.778279 -13.778279 0.040874694 0.071296772 0.051249005 7.8305803e-05 -13.778279 0 650500 -13.77828 -13.77828 0.034832086 -0.030090295 -0.02909517 0.16368172 -13.77828 0 650600 -13.77828 -13.77828 0.01303857 -0.00046554277 0.0012940653 0.038287188 -13.77828 0 650700 -13.77828 -13.77828 0.0037894213 0.0020475646 0.002589664 0.0067310354 -13.77828 0 650800 -13.77828 -13.77828 -0.0012908335 0.00086713888 -0.0027277306 -0.0020119088 -13.77828 0 650900 -13.77828 -13.77828 -0.00050585678 0.00040656089 -0.0010624424 -0.00086168879 -13.77828 0 651000 -13.77828 -13.77828 -1.4836938e-05 1.2743335e-05 -2.7229114e-05 -3.0025036e-05 -13.77828 0 651100 -13.77828 -13.77828 -1.3134477e-06 7.861968e-07 -1.6070256e-06 -3.1195143e-06 -13.77828 0 651132 -13.77828 -13.77828 8.0469881e-08 1.5948946e-07 -9.4825936e-08 1.7674612e-07 -13.77828 0 Loop time of 21.2835 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.778033103 -13.7782800236 -13.7782800236 Force two-norm initial, final = 0.0743931 2.83943e-09 Force max component initial, final = 0.0713045 6.80709e-10 Final line search alpha, max atom move = 0.5 3.40355e-10 Iterations, force evaluations = 1067 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.839 | 20.839 | 20.839 | 0.0 | 97.91 Neigh | 0.022373 | 0.022373 | 0.022373 | 0.0 | 0.11 Comm | 0.10936 | 0.10936 | 0.10936 | 0.0 | 0.51 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.00 Modify | 0.0014703 | 0.0014703 | 0.0014703 | 0.0 | 0.01 Other | | 0.3113 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137099 ave 137099 max 137099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137099 Ave neighs/atom = 1181.89 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 : 651132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651132 -13.774778 -13.774778 5.6079932 -2.4714712 2.5725624 16.722888 -13.774778 0 651200 -13.774917 -13.774917 -0.22582228 -0.13522721 -0.42900737 -0.11323226 -13.774917 0 651300 -13.774919 -13.774919 -0.22164679 -0.24417135 -0.26192453 -0.1588445 -13.774919 0 651400 -13.77492 -13.77492 0.062667711 0.062524671 0.23862428 -0.11314582 -13.77492 0 651500 -13.774921 -13.774921 -0.13951609 -0.29510826 0.2367809 -0.36022092 -13.774921 0 651600 -13.774921 -13.774921 -0.0038813578 0.00079486902 -0.01691393 0.0044749872 -13.774921 0 651700 -13.774921 -13.774921 -0.00039983364 0.00055126804 -0.00094124988 -0.00080951909 -13.774921 0 651800 -13.774921 -13.774921 -0.0011107578 -0.0016612996 -0.00061491574 -0.0010560581 -13.774921 0 651848 -13.774921 -13.774921 0.00014741086 7.6611065e-05 8.973004e-05 0.00027589148 -13.774921 0 Loop time of 14.4687 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7747777719 -13.7749207313 -13.7749207313 Force two-norm initial, final = 0.0564261 1.09641e-06 Force max component initial, final = 0.0541637 8.93574e-07 Final line search alpha, max atom move = 0.5 4.46787e-07 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.141 | 14.141 | 14.141 | 0.0 | 97.74 Neigh | 0.036809 | 0.036809 | 0.036809 | 0.0 | 0.25 Comm | 0.076282 | 0.076282 | 0.076282 | 0.0 | 0.53 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.01 Other | | 0.2133 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137099 ave 137099 max 137099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137099 Ave neighs/atom = 1181.89 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 : 651848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651848 -13.772615 -13.772615 3.7247325 -1.6532586 1.6742078 11.153248 -13.772615 0 651900 -13.772675 -13.772675 -0.10146496 -0.086039432 -0.40820071 0.18984526 -13.772675 0 652000 -13.772678 -13.772678 -0.1309413 -0.16936164 0.035304749 -0.25876701 -13.772678 0 652100 -13.772679 -13.772679 0.032138219 -0.020728891 0.050859188 0.06628436 -13.772679 0 652200 -13.772679 -13.772679 -0.098145588 -0.10569524 -0.11462555 -0.074115973 -13.772679 0 652300 -13.772679 -13.772679 -0.019288114 -0.03467813 -0.0080123699 -0.015173842 -13.772679 0 652400 -13.772679 -13.772679 -0.0082665162 0.0076939728 -0.020376032 -0.01211749 -13.772679 0 652500 -13.772679 -13.772679 0.0018075186 0.0039097477 0.00053522592 0.00097758229 -13.772679 0 652569 -13.772679 -13.772679 -6.0936949e-08 1.6619685e-06 -4.7248465e-06 2.8800671e-06 -13.772679 0 Loop time of 14.6399 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7726148751 -13.7726788016 -13.7726788016 Force two-norm initial, final = 0.0376113 1.7736e-07 Force max component initial, final = 0.0361315 3.43276e-08 Final line search alpha, max atom move = 0.5 1.71638e-08 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.326 | 14.326 | 14.326 | 0.0 | 97.85 Neigh | 0.023106 | 0.023106 | 0.023106 | 0.0 | 0.16 Comm | 0.075719 | 0.075719 | 0.075719 | 0.0 | 0.52 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.01 Other | | 0.2143 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137069 ave 137069 max 137069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137069 Ave neighs/atom = 1181.63 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 : 652569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652569 -13.771552 -13.771552 1.8110431 -0.80820841 0.79032446 5.4510132 -13.771552 0 652600 -13.771567 -13.771567 -0.77920884 -0.14795875 -0.51635027 -1.6733175 -13.771567 0 652700 -13.771568 -13.771568 0.0425327 0.038687039 0.02181545 0.067095612 -13.771568 0 652800 -13.771568 -13.771568 0.045118121 0.016407954 0.042998196 0.075948212 -13.771568 0 652900 -13.771568 -13.771568 0.020388431 0.0094851748 0.018864583 0.032815534 -13.771568 0 653000 -13.771568 -13.771568 0.0081469278 0.0015964914 0.017393448 0.0054508439 -13.771568 0 653100 -13.771568 -13.771568 0.00016612157 0.00012008419 0.00010067227 0.00027760826 -13.771568 0 653200 -13.771568 -13.771568 -1.1181215e-06 -4.872452e-06 -2.0801766e-05 2.2319854e-05 -13.771568 0 653275 -13.771568 -13.771568 1.8553076e-08 -2.9544252e-08 2.3774201e-08 6.1429279e-08 -13.771568 0 Loop time of 14.0347 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7715521653 -13.7715678198 -13.7715678198 Force two-norm initial, final = 0.0183738 1.20043e-08 Force max component initial, final = 0.0176612 2.35861e-09 Final line search alpha, max atom move = 0.5 1.17931e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.74 | 13.74 | 13.74 | 0.0 | 97.90 Neigh | 0.013452 | 0.013452 | 0.013452 | 0.0 | 0.10 Comm | 0.073214 | 0.073214 | 0.073214 | 0.0 | 0.52 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.01 Other | | 0.2067 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137061 ave 137061 max 137061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137061 Ave neighs/atom = 1181.56 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653275 -13.771591 -13.771591 -0.034425692 0.029130091 -0.017402743 -0.11500443 -13.771591 0 653300 -13.771591 -13.771591 -0.00040379205 0.0010289392 -0.0027960185 0.00055570313 -13.771591 0 653400 -13.771591 -13.771591 -0.00023638634 -0.00015028428 -0.00087110719 0.00031223244 -13.771591 0 653500 -13.771591 -13.771591 -0.00013889404 -1.6205671e-05 -0.00027117091 -0.00012930553 -13.771591 0 653600 -13.771591 -13.771591 -1.6570967e-06 -9.0006591e-07 -2.7164256e-06 -1.3547987e-06 -13.771591 0 653628 -13.771591 -13.771591 -1.069558e-08 1.2859689e-07 -1.7034964e-07 9.6660082e-09 -13.771591 0 Loop time of 7.1108 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7715914661 -13.7715914722 -13.7715914722 Force two-norm initial, final = 0.000394035 2.26938e-09 Force max component initial, final = 0.000372638 5.51967e-10 Final line search alpha, max atom move = 0.5 2.75984e-10 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9687 | 6.9687 | 6.9687 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036452 | 0.036452 | 0.036452 | 0.0 | 0.51 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.01 Other | | 0.105 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137027 ave 137027 max 137027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137027 Ave neighs/atom = 1181.27 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653628 -13.772733 -13.772733 -1.8184464 0.88392936 -0.80995382 -5.5293148 -13.772733 0 653700 -13.772749 -13.772749 0.17277068 0.081617969 0.19639821 0.24029585 -13.772749 0 653800 -13.772749 -13.772749 0.019979458 0.026625861 -0.024842039 0.058154552 -13.772749 0 653900 -13.772749 -13.772749 -0.032039714 -0.026136491 -0.036855623 -0.033127026 -13.772749 0 654000 -13.77275 -13.77275 0.045723892 0.06803781 0.040630955 0.02850291 -13.77275 0 654100 -13.77275 -13.77275 -0.019162316 -0.0011456955 -0.035506995 -0.020834258 -13.77275 0 654200 -13.77275 -13.77275 0.0021403584 0.0049848769 -0.0018277548 0.0032639532 -13.77275 0 654300 -13.77275 -13.77275 -0.00055812064 -0.00087431017 -0.0006298367 -0.00017021506 -13.77275 0 654334 -13.77275 -13.77275 -1.9667758e-07 5.8048843e-07 -4.1227909e-07 -7.5824207e-07 -13.77275 0 Loop time of 14.1969 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7727329609 -13.7727495573 -13.7727495573 Force two-norm initial, final = 0.0186701 1.48156e-07 Force max component initial, final = 0.0179161 3.01656e-08 Final line search alpha, max atom move = 0.5 1.50828e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.898 | 13.898 | 13.898 | 0.0 | 97.89 Neigh | 0.012413 | 0.012413 | 0.012413 | 0.0 | 0.09 Comm | 0.074228 | 0.074228 | 0.074228 | 0.0 | 0.52 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.01 Other | | 0.2115 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137051 ave 137051 max 137051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137051 Ave neighs/atom = 1181.47 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 : 654334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654334 -13.774974 -13.774974 -3.5566512 1.6410628 -1.5912799 -10.719737 -13.774974 0 654400 -13.775037 -13.775037 -0.11704351 -0.0074314883 -0.15773154 -0.18596751 -13.775037 0 654500 -13.775038 -13.775038 0.038011374 0.0010852188 0.03243572 0.080513182 -13.775038 0 654600 -13.775038 -13.775038 0.023911104 0.051582445 0.051857716 -0.031706849 -13.775038 0 654700 -13.775038 -13.775038 0.0038224411 0.010840315 0.007509462 -0.0068824541 -13.775038 0 654800 -13.775038 -13.775038 -0.0030111071 -0.0064874369 -0.0059877427 0.0034418583 -13.775038 0 654900 -13.775038 -13.775038 0.0059071744 0.0090599774 0.011664452 -0.0030029066 -13.775038 0 655000 -13.775038 -13.775038 -0.0066698107 -0.0065482855 -0.01165409 -0.0018070571 -13.775038 0 655100 -13.775038 -13.775038 -0.00015720233 -1.8614118e-05 0.00050785252 -0.00096084538 -13.775038 0 655200 -13.775038 -13.775038 -8.1468793e-06 -2.2983102e-05 4.872908e-06 -6.3304445e-06 -13.775038 0 655300 -13.775038 -13.775038 -2.1873207e-05 -3.3376681e-05 -2.1361517e-06 -3.0106787e-05 -13.775038 0 655400 -13.775038 -13.775038 -4.8650403e-09 -2.4615833e-08 -4.7030383e-08 5.7051094e-08 -13.775038 0 655401 -13.775038 -13.775038 -4.8650403e-09 -2.4615833e-08 -4.7030383e-08 5.7051094e-08 -13.775038 0 Loop time of 21.3347 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7749743577 -13.7750382462 -13.7750382462 Force two-norm initial, final = 0.0361739 3.89468e-09 Force max component initial, final = 0.0347317 7.72306e-10 Final line search alpha, max atom move = 0.5 3.86153e-10 Iterations, force evaluations = 1067 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.876 | 20.876 | 20.876 | 0.0 | 97.85 Neigh | 0.03198 | 0.03198 | 0.03198 | 0.0 | 0.15 Comm | 0.11008 | 0.11008 | 0.11008 | 0.0 | 0.52 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.0014532 | 0.0014532 | 0.0014532 | 0.0 | 0.01 Other | | 0.3144 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137063 ave 137063 max 137063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137063 Ave neighs/atom = 1181.58 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 : 655401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655401 -13.778305 -13.778305 -5.2213267 2.3342933 -2.3529324 -15.645341 -13.778305 0 655500 -13.778439 -13.778439 0.14470197 -0.091279706 0.30583937 0.21954624 -13.778439 0 655600 -13.778443 -13.778443 -0.1067275 -0.22882932 0.28681638 -0.37816956 -13.778443 0 655700 -13.778444 -13.778444 0.0016321 0.02068883 -0.0037226699 -0.01206986 -13.778444 0 655800 -13.778444 -13.778444 0.00016614405 0.0079783349 0.0012455878 -0.0087254907 -13.778444 0 655900 -13.778444 -13.778444 -0.001066765 -0.0072077067 -0.0067728103 0.010780222 -13.778444 0 656000 -13.778444 -13.778444 0.0012733544 0.0022816398 0.0067346027 -0.0051961794 -13.778444 0 656100 -13.778444 -13.778444 -0.00015040577 -0.0001512491 -0.00051731115 0.00021734295 -13.778444 0 656200 -13.778444 -13.778444 2.2501997e-06 -3.0748751e-06 -2.9261121e-06 1.2751586e-05 -13.778444 0 656300 -13.778444 -13.778444 3.0069582e-08 3.5434919e-08 1.2420651e-08 4.2353176e-08 -13.778444 0 656349 -13.778444 -13.778444 -3.6149253e-12 1.7968895e-12 -1.7668833e-11 5.0271673e-12 -13.778444 0 Loop time of 18.9249 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.7783047754 -13.7784435258 -13.7784435258 Force two-norm initial, final = 0.0527797 1.1161e-12 Force max component initial, final = 0.0506836 2.47695e-13 Final line search alpha, max atom move = 0.5 1.23848e-13 Iterations, force evaluations = 948 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.515 | 18.515 | 18.515 | 0.0 | 97.83 Neigh | 0.031312 | 0.031312 | 0.031312 | 0.0 | 0.17 Comm | 0.098224 | 0.098224 | 0.098224 | 0.0 | 0.52 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.0012956 | 0.0012956 | 0.0012956 | 0.0 | 0.01 Other | | 0.2786 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137005 ave 137005 max 137005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137005 Ave neighs/atom = 1181.08 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 : 656349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656349 -13.782685 -13.782685 -6.7892813 2.9756101 -3.1504597 -20.192994 -13.782685 0 656400 -13.782911 -13.782911 -0.047255387 -0.36895067 -0.13477505 0.36195956 -13.782911 0 656500 -13.782914 -13.782914 0.1915383 0.19723554 0.50628025 -0.1289009 -13.782914 0 656600 -13.782916 -13.782916 0.19351184 0.090128295 0.38952636 0.10088087 -13.782916 0 656700 -13.782917 -13.782917 0.12194329 0.073139634 0.16248513 0.13020511 -13.782917 0 656800 -13.78292 -13.78292 0.015261455 0.0070913728 0.031923113 0.0067698793 -13.78292 0 656900 -13.78292 -13.78292 0.0018429735 0.018217018 0.012819058 -0.025507156 -13.78292 0 657000 -13.78292 -13.78292 -0.0013584026 0.0052546372 -0.0011940475 -0.0081357975 -13.78292 0 657088 -13.78292 -13.78292 -4.2890464e-07 6.8259863e-05 -6.7027049e-06 -6.2843872e-05 -13.78292 0 Loop time of 14.7753 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 = -13.7826854182 -13.782920329 -13.782920329 Force two-norm initial, final = 0.0681499 9.92629e-07 Force max component initial, final = 0.0654027 2.21017e-07 Final line search alpha, max atom move = 1 2.21017e-07 Iterations, force evaluations = 739 1477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.425 | 14.425 | 14.425 | 0.0 | 97.63 Neigh | 0.054904 | 0.054904 | 0.054904 | 0.0 | 0.37 Comm | 0.077765 | 0.077765 | 0.077765 | 0.0 | 0.53 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.01 Other | | 0.2159 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136981 ave 136981 max 136981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136981 Ave neighs/atom = 1180.87 Neighbor list builds = 25 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 : 657088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657088 -13.788022 -13.788022 -8.0874675 3.6266435 -3.9003492 -23.988697 -13.788022 0 657100 -13.788299 -13.788299 -0.10922477 0.3567084 -0.5716495 -0.11273319 -13.788299 0 657200 -13.788358 -13.788358 0.081939907 -0.082551581 -0.17021308 0.49858438 -13.788358 0 657300 -13.788359 -13.788359 -0.072467533 0.026406207 -0.24014208 -0.0036667262 -13.788359 0 657400 -13.78836 -13.78836 0.039274835 0.15409957 -0.062254492 0.025979423 -13.78836 0 657500 -13.788361 -13.788361 0.00038167201 -0.023392945 0.020408275 0.0041296858 -13.788361 0 657600 -13.788361 -13.788361 0.025594831 0.024320834 0.031176802 0.021286856 -13.788361 0 657700 -13.788361 -13.788361 -0.0024367681 -0.0031604867 -0.0017124104 -0.0024374074 -13.788361 0 657800 -13.788361 -13.788361 1.7358068e-06 4.6256175e-07 9.4495025e-06 -4.7046438e-06 -13.788361 0 Loop time of 14.2709 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7880217737 -13.7883606592 -13.7883606592 Force two-norm initial, final = 0.081081 6.2352e-07 Force max component initial, final = 0.0776763 1.60941e-07 Final line search alpha, max atom move = 0.5 8.04704e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.915 | 13.915 | 13.915 | 0.0 | 97.50 Neigh | 0.069952 | 0.069952 | 0.069952 | 0.0 | 0.49 Comm | 0.076288 | 0.076288 | 0.076288 | 0.0 | 0.53 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.01 Other | | 0.2088 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137045 ave 137045 max 137045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137045 Ave neighs/atom = 1181.42 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 : 657800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657800 -13.794109 -13.794109 -9.0094427 4.1965895 -4.6050528 -26.619865 -13.794109 0 657900 -13.794531 -13.794531 0.52045447 0.52666443 2.4125531 -1.3778541 -13.794531 0 658000 -13.794535 -13.794535 -0.0022992767 -0.032899035 0.11730764 -0.091306431 -13.794535 0 658100 -13.794536 -13.794536 -0.044790791 -0.054580117 -0.0018371603 -0.077955096 -13.794536 0 658200 -13.794536 -13.794536 0.0010109986 -0.016644739 -0.0073260131 0.027003748 -13.794536 0 658300 -13.794536 -13.794536 0.00073986035 -0.00067126113 -0.00023192461 0.0031227668 -13.794536 0 658400 -13.794536 -13.794536 0.00073903381 -0.0022537569 0.00012909733 0.004341761 -13.794536 0 658500 -13.794536 -13.794536 0.0053455317 0.00640301 0.0034441242 0.0061894609 -13.794536 0 658600 -13.794536 -13.794536 -4.5500486e-05 -0.0024990603 -0.00044684955 0.0028094084 -13.794536 0 658700 -13.794536 -13.794536 1.3808991e-05 1.8770241e-05 1.0420083e-05 1.2236648e-05 -13.794536 0 658800 -13.794536 -13.794536 -4.8249576e-07 1.2600083e-06 -1.4359507e-06 -1.2715449e-06 -13.794536 0 658857 -13.794536 -13.794536 -6.3439046e-10 -5.837065e-10 -3.9972532e-09 2.6777883e-09 -13.794536 0 Loop time of 21.3122 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7941087222 -13.794535778 -13.794535778 Force two-norm initial, final = 0.0902057 2.54732e-10 Force max component initial, final = 0.0861696 7.18618e-11 Final line search alpha, max atom move = 0.5 3.59309e-11 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.776 | 20.776 | 20.776 | 0.0 | 97.48 Neigh | 0.10556 | 0.10556 | 0.10556 | 0.0 | 0.50 Comm | 0.11533 | 0.11533 | 0.11533 | 0.0 | 0.54 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.0014949 | 0.0014949 | 0.0014949 | 0.0 | 0.01 Other | | 0.3135 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137053 ave 137053 max 137053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137053 Ave neighs/atom = 1181.49 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 : 658857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658857 -13.800552 -13.800552 -9.3428696 4.6564736 -5.2064861 -27.478596 -13.800552 0 658900 -13.800994 -13.800994 -0.50026466 -0.28663294 -0.61731452 -0.59684651 -13.800994 0 659000 -13.801015 -13.801015 0.059075284 0.1828696 -0.016080237 0.010436494 -13.801015 0 659100 -13.801015 -13.801015 0.11964068 0.1319585 -0.029218292 0.25618183 -13.801015 0 659200 -13.801015 -13.801015 0.045682872 0.10285462 0.044998194 -0.010804203 -13.801015 0 659300 -13.801015 -13.801015 0.01687066 0.027643713 0.039728628 -0.016760361 -13.801015 0 659400 -13.801015 -13.801015 -0.00097977325 -5.1351509e-05 0.0012116407 -0.004099609 -13.801015 0 659500 -13.801015 -13.801015 -0.00030569245 -0.00026461061 -0.00033711095 -0.00031535579 -13.801015 0 659600 -13.801015 -13.801015 1.137324e-05 -2.4523465e-05 5.1794621e-05 6.8485638e-06 -13.801015 0 659700 -13.801015 -13.801015 3.5303779e-06 4.5365303e-06 1.0102731e-05 -4.0481272e-06 -13.801015 0 659800 -13.801015 -13.801015 1.1563968e-06 6.946027e-06 -2.8174939e-06 -6.5934267e-07 -13.801015 0 659900 -13.801015 -13.801015 4.0772172e-07 1.0260713e-06 -2.244838e-07 4.2157767e-07 -13.801015 0 659920 -13.801015 -13.801015 -3.6351184e-09 -2.8127499e-09 -4.0269786e-09 -4.0656268e-09 -13.801015 0 Loop time of 21.2928 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8005521735 -13.8010151921 -13.8010151921 Force two-norm initial, final = 0.0935321 1.31087e-10 Force max component initial, final = 0.0889193 3.28845e-11 Final line search alpha, max atom move = 0.5 1.64423e-11 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.785 | 20.785 | 20.785 | 0.0 | 97.61 Neigh | 0.079898 | 0.079898 | 0.079898 | 0.0 | 0.38 Comm | 0.11348 | 0.11348 | 0.11348 | 0.0 | 0.53 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.00 Modify | 0.0014246 | 0.0014246 | 0.0014246 | 0.0 | 0.01 Other | | 0.3127 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137165 ave 137165 max 137165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137165 Ave neighs/atom = 1182.46 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659920 -13.80667 -13.80667 -8.6964209 5.0136186 -5.5687493 -25.534132 -13.80667 0 660000 -13.807069 -13.807069 0.044027847 -0.073118159 0.10523417 0.099967528 -13.807069 0 660100 -13.807073 -13.807073 -0.03119246 -0.043364133 0.0050022907 -0.055215539 -13.807073 0 660200 -13.807073 -13.807073 0.040520543 -0.057641603 0.076381356 0.10282188 -13.807073 0 660300 -13.807073 -13.807073 0.0083534798 -0.019620808 0.033631656 0.011049592 -13.807073 0 660400 -13.807073 -13.807073 0.00020113214 0.00020739751 0.00022175452 0.0001742444 -13.807073 0 660500 -13.807073 -13.807073 1.926373e-05 -5.1789628e-06 3.5376976e-05 2.7593178e-05 -13.807073 0 660600 -13.807073 -13.807073 -3.5237372e-07 -3.5839881e-07 -2.4158241e-08 -6.7456413e-07 -13.807073 0 660626 -13.807073 -13.807073 6.9397987e-10 -3.1823108e-10 -1.6598811e-09 4.0600518e-09 -13.807073 0 Loop time of 14.1269 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8066697864 -13.807073354 -13.807073354 Force two-norm initial, final = 0.0877497 2.30841e-10 Force max component initial, final = 0.0825988 5.42198e-11 Final line search alpha, max atom move = 0.5 2.71099e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.781 | 13.781 | 13.781 | 0.0 | 97.55 Neigh | 0.061535 | 0.061535 | 0.061535 | 0.0 | 0.44 Comm | 0.075887 | 0.075887 | 0.075887 | 0.0 | 0.54 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.00 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.01 Other | | 0.2077 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137246 ave 137246 max 137246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137246 Ave neighs/atom = 1183.16 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 : 660626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660626 -13.811427 -13.811427 -6.5724871 5.2213237 -5.5255783 -19.413207 -13.811427 0 660700 -13.811652 -13.811652 -0.89123091 -0.85183425 -0.5537701 -1.2680884 -13.811652 0 660800 -13.81166 -13.81166 0.27058859 0.47157505 0.48012342 -0.1399327 -13.81166 0 660900 -13.811662 -13.811662 -0.089428104 0.0013200793 -0.1210073 -0.14859709 -13.811662 0 661000 -13.811662 -13.811662 -0.18060551 -0.19244242 -0.2004481 -0.14892602 -13.811662 0 661100 -13.811662 -13.811662 0.011004432 0.0016129906 0.001979609 0.029420696 -13.811662 0 661200 -13.811662 -13.811662 0.0063137521 0.011387274 0.011768483 -0.0042145004 -13.811662 0 661300 -13.811662 -13.811662 -0.00016446198 -3.1484387e-05 -3.5827756e-05 -0.00042607379 -13.811662 0 661400 -13.811662 -13.811662 0.00018881826 0.0003048039 7.6007586e-05 0.00018564328 -13.811662 0 661500 -13.811662 -13.811662 1.5685186e-06 1.5750149e-06 1.6201994e-06 1.5103415e-06 -13.811662 0 661600 -13.811662 -13.811662 6.3472281e-07 9.8216331e-08 1.2226049e-06 5.8334722e-07 -13.811662 0 661698 -13.811662 -13.811662 -3.9674175e-10 -1.925017e-09 -2.6431657e-09 3.3779575e-09 -13.811662 0 Loop time of 21.3211 on 1 procs for 1072 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8114269359 -13.8116624285 -13.8116624285 Force two-norm initial, final = 0.0686827 7.98068e-11 Force max component initial, final = 0.0627791 1.63331e-11 Final line search alpha, max atom move = 0.5 8.16655e-12 Iterations, force evaluations = 1072 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.86 | 20.86 | 20.86 | 0.0 | 97.84 Neigh | 0.03445 | 0.03445 | 0.03445 | 0.0 | 0.16 Comm | 0.11138 | 0.11138 | 0.11138 | 0.0 | 0.52 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.00 Modify | 0.0014839 | 0.0014839 | 0.0014839 | 0.0 | 0.01 Other | | 0.3137 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137310 ave 137310 max 137310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137310 Ave neighs/atom = 1183.71 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 : 661698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661698 -13.813549 -13.813549 -2.7948324 5.1294378 -4.9533582 -8.5605767 -13.813549 0 661700 -13.813553 -13.813553 -0.89557996 -1.0399847 -1.1852229 -0.46153229 -13.813553 0 661800 -13.813595 -13.813595 -0.14657387 -0.32464945 -0.39470538 0.27963323 -13.813595 0 661900 -13.813595 -13.813595 -0.0010000244 0.062023135 -0.0062814141 -0.058741794 -13.813595 0 662000 -13.813596 -13.813596 0.012404126 -0.00089684366 0.00075947981 0.037349741 -13.813596 0 662100 -13.813596 -13.813596 0.010989139 0.019989102 0.0042227472 0.008755569 -13.813596 0 662200 -13.813596 -13.813596 -0.0022404643 -0.0021525847 -0.0018487242 -0.0027200841 -13.813596 0 662300 -13.813596 -13.813596 5.6597874e-06 -1.3757792e-05 1.762471e-05 1.3112444e-05 -13.813596 0 662400 -13.813596 -13.813596 5.4209802e-06 -8.9403867e-07 1.2662401e-05 4.4945784e-06 -13.813596 0 662404 -13.813596 -13.813596 -1.3633649e-08 -2.0971403e-07 -9.1110286e-08 2.5992337e-07 -13.813596 0 Loop time of 14.0998 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8135493948 -13.813595527 -13.813595527 Force two-norm initial, final = 0.0364811 3.15874e-08 Force max component initial, final = 0.0276772 6.681e-09 Final line search alpha, max atom move = 0.5 3.3405e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.791 | 13.791 | 13.791 | 0.0 | 97.81 Neigh | 0.030571 | 0.030571 | 0.030571 | 0.0 | 0.22 Comm | 0.073063 | 0.073063 | 0.073063 | 0.0 | 0.52 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.01 Other | | 0.2041 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137310 ave 137310 max 137310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137310 Ave neighs/atom = 1183.71 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 : 662404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662404 -13.812011 -13.812011 2.4948563 4.5849261 -3.7618728 6.6615156 -13.812011 0 662500 -13.812037 -13.812037 -0.033161023 -0.051191666 -0.022882394 -0.025409008 -13.812037 0 662600 -13.812037 -13.812037 0.012781718 -0.069335746 0.053205733 0.054475168 -13.812037 0 662700 -13.812037 -13.812037 0.000840245 0.0049478921 -0.010458363 0.0080312055 -13.812037 0 662800 -13.812037 -13.812037 0.010458078 0.012666475 0.03001348 -0.01130572 -13.812037 0 662900 -13.812037 -13.812037 9.2578186e-05 0.00030108351 8.2913591e-05 -0.00010626255 -13.812037 0 662935 -13.812037 -13.812037 -0.00015563752 9.2658151e-05 -4.001042e-05 -0.0005195603 -13.812037 0 Loop time of 10.4385 on 1 procs for 531 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8120109015 -13.8120372699 -13.8120372699 Force two-norm initial, final = 0.0291865 1.74724e-06 Force max component initial, final = 0.0215354 1.67961e-06 Final line search alpha, max atom move = 1 1.67961e-06 Iterations, force evaluations = 531 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.222 | 10.222 | 10.222 | 0.0 | 97.93 Neigh | 0.0090461 | 0.0090461 | 0.0090461 | 0.0 | 0.09 Comm | 0.05384 | 0.05384 | 0.05384 | 0.0 | 0.52 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.01 Other | | 0.1523 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137374 ave 137374 max 137374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137374 Ave neighs/atom = 1184.26 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662935 -13.806732 -13.806732 8.0618295 3.4796051 -2.2282191 22.934102 -13.806732 0 663000 -13.807014 -13.807014 0.016356514 2.2052016 -0.22998175 -1.9261503 -13.807014 0 663100 -13.807021 -13.807021 -0.046797506 0.14700956 -0.20219106 -0.085211019 -13.807021 0 663200 -13.807021 -13.807021 0.019597921 -0.012410621 0.039616434 0.03158795 -13.807021 0 663300 -13.807021 -13.807021 0.019041192 -0.022951815 0.046364851 0.03371054 -13.807021 0 663374 -13.807021 -13.807021 0.0017468215 0.0030249367 0.00099771624 0.0012178116 -13.807021 0 Loop time of 8.88677 on 1 procs for 439 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8067318267 -13.8070207784 -13.8070207784 Force two-norm initial, final = 0.0769486 1.56981e-05 Force max component initial, final = 0.0741472 9.78245e-06 Final line search alpha, max atom move = 1 9.78245e-06 Iterations, force evaluations = 439 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6563 | 8.6563 | 8.6563 | 0.0 | 97.41 Neigh | 0.052388 | 0.052388 | 0.052388 | 0.0 | 0.59 Comm | 0.047694 | 0.047694 | 0.047694 | 0.0 | 0.54 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.00 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.01 Other | | 0.1296 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137302 ave 137302 max 137302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137302 Ave neighs/atom = 1183.64 Neighbor list builds = 23 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663374 -13.798752 -13.798752 12.624723 1.9998591 -0.68929039 36.563599 -13.798752 0 663400 -13.799371 -13.799371 -2.2248977 -4.4123903 -1.2724849 -0.98981773 -13.799371 0 663500 -13.799433 -13.799433 1.1118931 4.2824249 1.0379015 -1.984647 -13.799433 0 663600 -13.799443 -13.799443 -0.0084767423 0.18672789 -0.23245554 0.020297422 -13.799443 0 663700 -13.799443 -13.799443 0.065628615 0.030740474 0.027275046 0.13887033 -13.799443 0 663800 -13.799444 -13.799444 0.0021034099 -0.011050366 0.010294028 0.0070665672 -13.799444 0 663900 -13.799444 -13.799444 0.0027673584 -0.0033988714 0.0028091371 0.0088918094 -13.799444 0 664000 -13.799444 -13.799444 0.0032582724 5.1673676e-05 0.0035099364 0.0062132072 -13.799444 0 664100 -13.799444 -13.799444 0.0022922738 0.0029396897 0.00023493242 0.0037021993 -13.799444 0 664200 -13.799444 -13.799444 -0.00062063822 8.303845e-05 0.00027209059 -0.0022170437 -13.799444 0 664300 -13.799444 -13.799444 -8.7486034e-06 -1.8866154e-05 -1.9093778e-05 1.1714122e-05 -13.799444 0 664400 -13.799444 -13.799444 6.9595528e-06 8.7485403e-06 9.236554e-06 2.8935641e-06 -13.799444 0 664431 -13.799444 -13.799444 5.3761736e-10 5.1453237e-07 -4.8147865e-07 -3.1440859e-08 -13.799444 0 Loop time of 21.0274 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7987523901 -13.7994435144 -13.7994435144 Force two-norm initial, final = 0.120983 3.40985e-09 Force max component initial, final = 0.118242 1.66473e-09 Final line search alpha, max atom move = 0.5 8.32365e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.511 | 20.511 | 20.511 | 0.0 | 97.54 Neigh | 0.096041 | 0.096041 | 0.096041 | 0.0 | 0.46 Comm | 0.11262 | 0.11262 | 0.11262 | 0.0 | 0.54 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.00 Modify | 0.0015941 | 0.0015941 | 0.0015941 | 0.0 | 0.01 Other | | 0.3062 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137262 ave 137262 max 137262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137262 Ave neighs/atom = 1183.29 Neighbor list builds = 43 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664431 -13.789548 -13.789548 15.234224 0.43404413 0.45239246 44.816235 -13.789548 0 664500 -13.79052 -13.79052 -2.2919692 0.044388214 -3.2681149 -3.652181 -13.79052 0 664600 -13.790537 -13.790537 0.11615057 0.091834705 0.44619713 -0.18958013 -13.790537 0 664700 -13.790538 -13.790538 0.18932209 0.23034509 0.29404568 0.043575491 -13.790538 0 664800 -13.790539 -13.790539 -0.30659923 0.21732123 -0.93394691 -0.203172 -13.790539 0 664900 -13.79054 -13.79054 -0.028408857 -0.090259789 0.045731535 -0.040698318 -13.79054 0 665000 -13.79054 -13.79054 -0.0024134781 -0.044525453 0.029717905 0.007567113 -13.79054 0 665100 -13.79054 -13.79054 0.0052916784 0.01840175 -0.014854585 0.01232787 -13.79054 0 665200 -13.79054 -13.79054 -0.00052366917 -0.0011934033 -0.00082955716 0.00045195295 -13.79054 0 665300 -13.79054 -13.79054 0.0025874058 0.0023680645 0.0021622847 0.0032318682 -13.79054 0 665375 -13.79054 -13.79054 0.00016064023 5.8672799e-05 9.9783864e-05 0.00032346402 -13.79054 0 Loop time of 19.0527 on 1 procs for 944 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7895481771 -13.7905395721 -13.7905395721 Force two-norm initial, final = 0.148047 1.23102e-06 Force max component initial, final = 0.144986 1.04636e-06 Final line search alpha, max atom move = 1 1.04636e-06 Iterations, force evaluations = 944 1887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.602 | 18.602 | 18.602 | 0.0 | 97.63 Neigh | 0.068986 | 0.068986 | 0.068986 | 0.0 | 0.36 Comm | 0.10095 | 0.10095 | 0.10095 | 0.0 | 0.53 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.001282 | 0.001282 | 0.001282 | 0.0 | 0.01 Other | | 0.2795 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137174 ave 137174 max 137174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137174 Ave neighs/atom = 1182.53 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 : 665375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665375 -13.780287 -13.780287 15.89263 -0.99871961 1.0800616 47.596547 -13.780287 0 665400 -13.78127 -13.78127 -2.4565785 -2.1969838 -1.1595732 -4.0131785 -13.78127 0 665500 -13.781372 -13.781372 0.15175273 0.50329535 -0.48252933 0.43449217 -13.781372 0 665600 -13.781375 -13.781375 -0.0038380287 -0.014034407 0.012380929 -0.0098606083 -13.781375 0 665700 -13.781375 -13.781375 -0.011203281 0.021353602 -0.030817635 -0.024145808 -13.781375 0 665800 -13.781375 -13.781375 -0.0022141348 -0.00042780869 -0.0031744493 -0.0030401464 -13.781375 0 665900 -13.781375 -13.781375 -0.0020203973 -0.0015250871 -0.0045597295 2.3624665e-05 -13.781375 0 666000 -13.781375 -13.781375 -6.4239458e-05 -0.00024227554 -8.8860342e-05 0.00013841751 -13.781375 0 666079 -13.781375 -13.781375 -3.8313254e-06 -2.1704635e-05 1.2254478e-05 -2.0438194e-06 -13.781375 0 Loop time of 14.0329 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7802872857 -13.7813745988 -13.7813745988 Force two-norm initial, final = 0.157278 1.28695e-07 Force max component initial, final = 0.154054 7.02955e-08 Final line search alpha, max atom move = 0.5 3.51478e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.691 | 13.691 | 13.691 | 0.0 | 97.56 Neigh | 0.058483 | 0.058483 | 0.058483 | 0.0 | 0.42 Comm | 0.075126 | 0.075126 | 0.075126 | 0.0 | 0.54 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.01 Other | | 0.2071 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137032 ave 137032 max 137032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137032 Ave neighs/atom = 1181.31 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 : 666079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666079 -13.771648 -13.771648 15.228001 -1.9865875 1.3457857 46.324806 -13.771648 0 666100 -13.77255 -13.77255 -4.551331 -6.8012263 -3.2501144 -3.6026522 -13.77255 0 666200 -13.77266 -13.77266 1.3181414 1.1697813 2.2015935 0.58304938 -13.77266 0 666300 -13.772661 -13.772661 -0.23194086 -0.15372338 -0.37638016 -0.16571903 -13.772661 0 666400 -13.772661 -13.772661 0.023090856 0.045096377 0.015566894 0.0086092969 -13.772661 0 666500 -13.772661 -13.772661 0.0009441928 0.0014818172 -0.001967543 0.0033183042 -13.772661 0 666600 -13.772661 -13.772661 0.00061782139 -0.00036185872 0.0024078625 -0.00019253959 -13.772661 0 666700 -13.772661 -13.772661 1.9613881e-05 -4.5336583e-06 3.417747e-05 2.9197831e-05 -13.772661 0 666800 -13.772661 -13.772661 1.5028956e-05 1.7390881e-05 1.1580589e-05 1.6115398e-05 -13.772661 0 666813 -13.772661 -13.772661 -6.6345674e-09 5.3537431e-08 -8.2766398e-08 9.3252654e-09 -13.772661 0 Loop time of 14.8705 on 1 procs for 734 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7716476087 -13.7726611892 -13.7726611892 Force two-norm initial, final = 0.153198 4.48706e-09 Force max component initial, final = 0.150015 9.12381e-10 Final line search alpha, max atom move = 0.5 4.56191e-10 Iterations, force evaluations = 734 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.489 | 14.489 | 14.489 | 0.0 | 97.43 Neigh | 0.081763 | 0.081763 | 0.081763 | 0.0 | 0.55 Comm | 0.079947 | 0.079947 | 0.079947 | 0.0 | 0.54 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.01 Other | | 0.2185 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137052 ave 137052 max 137052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137052 Ave neighs/atom = 1181.48 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 : 666813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666813 -13.769765 -13.769765 4.6266503 1.1250612 -1.3743027 14.129192 -13.769765 0 666900 -13.769866 -13.769866 -0.050503554 0.032700234 -0.13115549 -0.053055406 -13.769866 0 667000 -13.769867 -13.769867 0.025984404 0.0096527539 0.042206073 0.026094385 -13.769867 0 667100 -13.769867 -13.769867 -0.041899539 -0.01668335 -0.070856206 -0.038159062 -13.769867 0 667200 -13.769867 -13.769867 -0.00032212958 -0.013360998 0.0043024225 0.008092187 -13.769867 0 667300 -13.769867 -13.769867 0.0021027012 0.0012187896 0.0026769085 0.0024124054 -13.769867 0 667400 -13.769867 -13.769867 5.2385747e-06 1.875604e-05 2.2071744e-05 -2.511206e-05 -13.769867 0 667500 -13.769867 -13.769867 -7.8846212e-08 -7.8563035e-08 -4.7547561e-08 -1.1042804e-07 -13.769867 0 667522 -13.769867 -13.769867 -3.249115e-10 1.8104135e-08 1.9092583e-08 -3.8171453e-08 -13.769867 0 Loop time of 14.2285 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.769764945 -13.7698667765 -13.7698667765 Force two-norm initial, final = 0.0470174 2.44868e-10 Force max component initial, final = 0.0457785 1.23674e-10 Final line search alpha, max atom move = 0.5 6.1837e-11 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.912 | 13.912 | 13.912 | 0.0 | 97.78 Neigh | 0.029753 | 0.029753 | 0.029753 | 0.0 | 0.21 Comm | 0.075022 | 0.075022 | 0.075022 | 0.0 | 0.53 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.01 Other | | 0.2104 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137028 ave 137028 max 137028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137028 Ave neighs/atom = 1181.28 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 : 667522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667522 -13.761105 -13.761105 13.978158 -2.2866716 1.0494676 43.171679 -13.761105 0 667600 -13.761955 -13.761955 -1.4171883 -1.5020105 -2.1141725 -0.63538187 -13.761955 0 667700 -13.761973 -13.761973 -0.015568355 0.037746215 -0.043321525 -0.041129754 -13.761973 0 667800 -13.761973 -13.761973 -0.018286817 0.014673998 -0.071047089 0.0015126397 -13.761973 0 667900 -13.761974 -13.761974 0.0089225582 0.020793679 0.020805703 -0.014831707 -13.761974 0 668000 -13.761974 -13.761974 -0.050367988 -0.04051154 -0.038042346 -0.072550079 -13.761974 0 668100 -13.761974 -13.761974 -0.0011222202 -0.0062923565 -0.007004192 0.009929888 -13.761974 0 668200 -13.761974 -13.761974 0.020226553 0.018557739 0.019265604 0.022856316 -13.761974 0 668300 -13.761974 -13.761974 0.0011796874 0.0040643631 0.0015681938 -0.0020934946 -13.761974 0 668400 -13.761974 -13.761974 -0.00028748151 5.3995736e-05 0.00041645218 -0.0013328925 -13.761974 0 668500 -13.761974 -13.761974 -0.0007382558 -0.00093459318 -0.00030352818 -0.00097664605 -13.761974 0 668582 -13.761974 -13.761974 1.0105289e-07 -2.9395497e-06 -2.9446433e-06 6.1873517e-06 -13.761974 0 Loop time of 21.2238 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7611049428 -13.7619737012 -13.7619737012 Force two-norm initial, final = 0.142816 3.81e-08 Force max component initial, final = 0.1399 2.00499e-08 Final line search alpha, max atom move = 0.5 1.0025e-08 Iterations, force evaluations = 1060 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.751 | 20.751 | 20.751 | 0.0 | 97.77 Neigh | 0.046533 | 0.046533 | 0.046533 | 0.0 | 0.22 Comm | 0.11083 | 0.11083 | 0.11083 | 0.0 | 0.52 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.001502 | 0.001502 | 0.001502 | 0.0 | 0.01 Other | | 0.3138 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137005 ave 137005 max 137005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137005 Ave neighs/atom = 1181.08 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 : 668582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668582 -13.754509 -13.754509 12.086638 -2.4831806 1.0107182 37.732376 -13.754509 0 668600 -13.75509 -13.75509 -0.99082219 -0.97371136 -1.1641761 -0.83457906 -13.75509 0 668700 -13.755172 -13.755172 0.19811799 0.14472678 0.29586519 0.153762 -13.755172 0 668800 -13.755173 -13.755173 0.0047515813 0.0019791396 0.019003102 -0.0067274975 -13.755173 0 668900 -13.755173 -13.755173 -8.0987281e-05 0.0015846309 -0.0021155563 0.00028796361 -13.755173 0 669000 -13.755173 -13.755173 0.0003834205 0.00039606204 0.00053416795 0.0002200315 -13.755173 0 669100 -13.755173 -13.755173 -1.0026471e-05 -5.763598e-06 -3.7490904e-06 -2.0566726e-05 -13.755173 0 669200 -13.755173 -13.755173 1.5412018e-07 -2.8641952e-07 -6.685103e-07 1.4172904e-06 -13.755173 0 669292 -13.755173 -13.755173 -4.118649e-10 -9.5535937e-10 1.4836167e-09 -1.7638521e-09 -13.755173 0 Loop time of 14.1549 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7545086171 -13.7551727817 -13.7551727817 Force two-norm initial, final = 0.124918 1.72651e-10 Force max component initial, final = 0.122333 3.20243e-11 Final line search alpha, max atom move = 0.5 1.60122e-11 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.824 | 13.824 | 13.824 | 0.0 | 97.67 Neigh | 0.046803 | 0.046803 | 0.046803 | 0.0 | 0.33 Comm | 0.074532 | 0.074532 | 0.074532 | 0.0 | 0.53 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.01 Other | | 0.2079 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136973 ave 136973 max 136973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136973 Ave neighs/atom = 1180.8 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 : 669292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669292 -13.749024 -13.749024 10.095237 -2.3970215 0.89891997 31.783813 -13.749024 0 669300 -13.749343 -13.749343 -1.1801609 -0.44257862 -0.4626676 -2.6352366 -13.749343 0 669400 -13.749495 -13.749495 0.98418303 0.21683274 1.0113509 1.7243654 -13.749495 0 669500 -13.749498 -13.749498 -0.0026717072 -0.055336473 -0.076008148 0.1233295 -13.749498 0 669600 -13.749498 -13.749498 -0.010762757 -0.026048908 0.13363815 -0.13987752 -13.749498 0 669700 -13.749498 -13.749498 -0.001845724 0.0021043174 0.00044452731 -0.0080860168 -13.749498 0 669800 -13.749498 -13.749498 -0.00046909555 -0.00072514518 -0.000400617 -0.00028152449 -13.749498 0 669900 -13.749498 -13.749498 -4.0806531e-05 -2.3883843e-05 -5.9940455e-05 -3.8595293e-05 -13.749498 0 669998 -13.749498 -13.749498 2.675704e-09 -3.4838356e-09 1.5414173e-09 9.9695302e-09 -13.749498 0 Loop time of 14.3324 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7490239057 -13.7494982224 -13.7494982224 Force two-norm initial, final = 0.105298 1.94928e-09 Force max component initial, final = 0.103093 4.13557e-10 Final line search alpha, max atom move = 0.5 2.06778e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.001 | 14.001 | 14.001 | 0.0 | 97.69 Neigh | 0.04437 | 0.04437 | 0.04437 | 0.0 | 0.31 Comm | 0.075114 | 0.075114 | 0.075114 | 0.0 | 0.52 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.00 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.01 Other | | 0.2105 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136973 ave 136973 max 136973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136973 Ave neighs/atom = 1180.8 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 : 669998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669998 -13.744621 -13.744621 8.0952532 -2.1487681 0.75068849 25.683839 -13.744621 0 670000 -13.74464 -13.74464 -0.23921295 1.0748425 1.0429669 -2.8354482 -13.74464 0 670100 -13.744931 -13.744931 -0.21267313 -0.20516148 -0.22374133 -0.20911658 -13.744931 0 670200 -13.744934 -13.744934 -0.0023465272 -0.0088046032 -0.0085297362 0.010294758 -13.744934 0 670300 -13.744934 -13.744934 0.0082851601 0.012448123 0.021281207 -0.0088738497 -13.744934 0 670400 -13.744934 -13.744934 0.009340626 0.0086535291 0.021308167 -0.0019398176 -13.744934 0 670500 -13.744934 -13.744934 -0.00010159769 5.8689713e-05 0.00020522763 -0.0005687104 -13.744934 0 670600 -13.744934 -13.744934 -8.2906418e-05 -0.00014328539 -0.00018463031 7.9196441e-05 -13.744934 0 670700 -13.744934 -13.744934 -8.9971874e-07 -1.399183e-06 -1.4556713e-06 1.5569806e-07 -13.744934 0 670800 -13.744934 -13.744934 1.3821951e-08 9.9422088e-07 -1.0528587e-06 1.0010363e-07 -13.744934 0 670900 -13.744934 -13.744934 -6.8416172e-11 -2.874604e-09 3.0504324e-09 -3.8107687e-10 -13.744934 0 671000 -13.744934 -13.744934 -2.5025652e-10 -6.6433576e-10 -6.2794612e-11 -2.3639178e-11 -13.744934 0 671100 -13.744934 -13.744934 1.3721616e-10 2.2640175e-10 1.4305489e-10 4.219184e-11 -13.744934 0 671136 -13.744934 -13.744934 -5.9269586e-11 2.1609489e-11 -1.4336737e-10 -5.6050878e-11 -13.744934 0 Loop time of 22.7563 on 1 procs for 1138 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7446207623 -13.7449337341 -13.7449337341 Force two-norm initial, final = 0.08515 5.22903e-13 Force max component initial, final = 0.0833389 4.6533e-13 Final line search alpha, max atom move = 1 4.6533e-13 Iterations, force evaluations = 1138 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.247 | 22.247 | 22.247 | 0.0 | 97.76 Neigh | 0.054014 | 0.054014 | 0.054014 | 0.0 | 0.24 Comm | 0.11873 | 0.11873 | 0.11873 | 0.0 | 0.52 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.00 Modify | 0.001606 | 0.001606 | 0.001606 | 0.0 | 0.01 Other | | 0.3347 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136869 ave 136869 max 136869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136869 Ave neighs/atom = 1179.91 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 : 671136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671136 -13.741258 -13.741258 6.12061 -1.7980879 0.55339721 19.606521 -13.741258 0 671200 -13.74144 -13.74144 -0.072852649 -0.13333256 0.11399978 -0.19922517 -13.74144 0 671300 -13.741443 -13.741443 -0.058262127 -0.095279575 0.061589074 -0.14109588 -13.741443 0 671400 -13.741443 -13.741443 0.022094078 0.0047193319 0.018057517 0.043505387 -13.741443 0 671500 -13.741443 -13.741443 0.0006645211 0.0052738297 0.0039990644 -0.0072793308 -13.741443 0 671600 -13.741443 -13.741443 -0.0095452596 -0.015015436 -0.011683756 -0.0019365871 -13.741443 0 671700 -13.741443 -13.741443 -9.2740002e-05 -0.00015054799 -0.00021856924 9.0897217e-05 -13.741443 0 671800 -13.741443 -13.741443 -1.3712301e-05 -2.2859551e-05 -2.5904435e-05 7.6270836e-06 -13.741443 0 671843 -13.741443 -13.741443 -1.3281378e-07 -3.7997727e-07 4.8630477e-07 -5.0476884e-07 -13.741443 0 Loop time of 14.0794 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7412578276 -13.7414433011 -13.7414433011 Force two-norm initial, final = 0.0650526 5.36055e-08 Force max component initial, final = 0.0636392 8.95946e-09 Final line search alpha, max atom move = 0.5 4.47973e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.772 | 13.772 | 13.772 | 0.0 | 97.82 Neigh | 0.025689 | 0.025689 | 0.025689 | 0.0 | 0.18 Comm | 0.073123 | 0.073123 | 0.073123 | 0.0 | 0.52 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.00 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.01 Other | | 0.2076 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136799 ave 136799 max 136799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136799 Ave neighs/atom = 1179.3 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 : 671843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671843 -13.738896 -13.738896 4.2907202 -1.2917914 0.40095834 13.762994 -13.738896 0 671900 -13.738987 -13.738987 -0.025689721 -0.063598812 0.019881764 -0.033352114 -13.738987 0 672000 -13.738988 -13.738988 -0.050067806 -0.069068016 -0.056261432 -0.024873969 -13.738988 0 672100 -13.738988 -13.738988 -0.060943682 -0.0855092 -0.058205215 -0.03911663 -13.738988 0 672200 -13.738989 -13.738989 -0.29424686 -0.15731007 -0.26840714 -0.45702336 -13.738989 0 672300 -13.738989 -13.738989 -0.0019057127 -0.0045710934 -0.0097160163 0.0085699716 -13.738989 0 672400 -13.738989 -13.738989 0.0010699148 0.00036497195 0.00095826158 0.0018865109 -13.738989 0 672500 -13.738989 -13.738989 0.0036893088 0.0056267241 0.0040051734 0.0014360288 -13.738989 0 672547 -13.738989 -13.738989 -7.6523112e-05 4.1421128e-05 3.087446e-05 -0.00030186492 -13.738989 0 Loop time of 14.3058 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7388961082 -13.7389887337 -13.7389887337 Force two-norm initial, final = 0.045675 1.34359e-06 Force max component initial, final = 0.0446831 9.80041e-07 Final line search alpha, max atom move = 0.5 4.90021e-07 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.993 | 13.993 | 13.993 | 0.0 | 97.81 Neigh | 0.025331 | 0.025331 | 0.025331 | 0.0 | 0.18 Comm | 0.075113 | 0.075113 | 0.075113 | 0.0 | 0.53 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.01 Other | | 0.2114 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136765 ave 136765 max 136765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136765 Ave neighs/atom = 1179.01 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 : 672547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672547 -13.737507 -13.737507 2.5006791 -0.78709745 0.22888983 8.0602451 -13.737507 0 672600 -13.737538 -13.737538 0.021271138 0.016814841 0.11715393 -0.07015536 -13.737538 0 672700 -13.737539 -13.737539 -0.13335982 -0.17359176 -0.094267398 -0.1322203 -13.737539 0 672800 -13.737539 -13.737539 -0.025783043 -0.036658619 -0.017292134 -0.023398377 -13.737539 0 672900 -13.737539 -13.737539 0.0011953325 0.065217206 -0.022865622 -0.038765586 -13.737539 0 673000 -13.737539 -13.737539 0.0011729281 -0.0011305469 -0.00040056076 0.0050498921 -13.737539 0 673100 -13.737539 -13.737539 -5.869966e-05 2.5359226e-05 0.0001023582 -0.0003038164 -13.737539 0 673200 -13.737539 -13.737539 -5.3159966e-06 -1.314629e-05 -9.6095306e-06 6.8078305e-06 -13.737539 0 673263 -13.737539 -13.737539 -2.0453296e-07 -4.8688556e-07 -1.6659211e-07 3.9878796e-08 -13.737539 0 Loop time of 14.306 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7375065803 -13.7375389587 -13.7375389587 Force two-norm initial, final = 0.026761 3.03434e-08 Force max component initial, final = 0.0261731 6.68572e-09 Final line search alpha, max atom move = 0.5 3.34286e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.008 | 14.008 | 14.008 | 0.0 | 97.92 Neigh | 0.01315 | 0.01315 | 0.01315 | 0.0 | 0.09 Comm | 0.073919 | 0.073919 | 0.073919 | 0.0 | 0.52 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.00 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.01 Other | | 0.21 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136781 ave 136781 max 136781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136781 Ave neighs/atom = 1179.15 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673263 -13.73707 -13.73707 0.79685224 -0.24679743 0.065171707 2.5721824 -13.73707 0 673300 -13.737073 -13.737073 0.014678078 -0.049833039 -0.019858139 0.11372541 -13.737073 0 673400 -13.737073 -13.737073 0.0072820077 -0.00066532685 -0.0034994178 0.026010768 -13.737073 0 673500 -13.737073 -13.737073 0.0058423307 -0.0014206177 0.0016759493 0.017271661 -13.737073 0 673600 -13.737073 -13.737073 0.00085498351 -0.0045663027 0.0020539993 0.005077254 -13.737073 0 673700 -13.737073 -13.737073 -1.5406409e-05 0.00015920969 0.00098512468 -0.0011905536 -13.737073 0 673800 -13.737073 -13.737073 0.00015046647 0.00021316561 0.00010693258 0.00013130124 -13.737073 0 673900 -13.737073 -13.737073 5.7902009e-05 2.1346678e-05 3.0236063e-05 0.00012212329 -13.737073 0 674000 -13.737073 -13.737073 -9.912732e-07 -1.1726339e-06 -1.805698e-07 -1.6206159e-06 -13.737073 0 674013 -13.737073 -13.737073 -1.7028453e-07 -3.9812222e-07 7.1754446e-08 -1.844858e-07 -13.737073 0 Loop time of 15.0526 on 1 procs for 750 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7370699869 -13.7370733246 -13.7370733246 Force two-norm initial, final = 0.0085372 2.60023e-09 Force max component initial, final = 0.00835322 1.29296e-09 Final line search alpha, max atom move = 0.5 6.46479e-10 Iterations, force evaluations = 750 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.742 | 14.742 | 14.742 | 0.0 | 97.94 Neigh | 0.0085881 | 0.0085881 | 0.0085881 | 0.0 | 0.06 Comm | 0.078215 | 0.078215 | 0.078215 | 0.0 | 0.52 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.00 Modify | 0.0010455 | 0.0010455 | 0.0010455 | 0.0 | 0.01 Other | | 0.2224 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136775 ave 136775 max 136775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136775 Ave neighs/atom = 1179.09 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674013 -13.737581 -13.737581 -0.86678858 0.2818108 -0.096065146 -2.7861114 -13.737581 0 674100 -13.737585 -13.737585 0.0013995559 0.0043323136 0.0090326754 -0.0091663212 -13.737585 0 674200 -13.737585 -13.737585 0.0045964398 -0.0072748407 -0.0037513554 0.024815516 -13.737585 0 674300 -13.737585 -13.737585 -0.0016121957 -0.00080529956 -0.0012409537 -0.0027903338 -13.737585 0 674368 -13.737585 -13.737585 1.1260555e-08 -3.6472093e-07 2.7714817e-07 1.2135442e-07 -13.737585 0 Loop time of 7.07548 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7375809326 -13.7375849241 -13.7375849241 Force two-norm initial, final = 0.00925435 6.62217e-08 Force max component initial, final = 0.00904826 1.70413e-08 Final line search alpha, max atom move = 0.5 8.52063e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9286 | 6.9286 | 6.9286 | 0.0 | 97.92 Neigh | 0.0050592 | 0.0050592 | 0.0050592 | 0.0 | 0.07 Comm | 0.036727 | 0.036727 | 0.036727 | 0.0 | 0.52 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.01 Other | | 0.1045 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136735 ave 136735 max 136735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136735 Ave neighs/atom = 1178.75 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674368 -13.739048 -13.739048 -2.4594961 0.81994189 -0.24823366 -7.9501966 -13.739048 0 674400 -13.739077 -13.739077 0.62864212 0.5207526 0.54603792 0.81913584 -13.739077 0 674500 -13.73908 -13.73908 -0.27651354 -0.49019701 -0.20210102 -0.13724258 -13.73908 0 674600 -13.739081 -13.739081 0.11890524 -0.019528807 0.14762057 0.22862397 -13.739081 0 674700 -13.739081 -13.739081 0.038891209 0.08765902 0.044273279 -0.015258674 -13.739081 0 674800 -13.739081 -13.739081 0.0057153341 -0.00033712662 0.028196149 -0.01071302 -13.739081 0 674900 -13.739081 -13.739081 0.00015781081 -2.4389383e-05 0.00057595176 -7.8129929e-05 -13.739081 0 675000 -13.739081 -13.739081 1.0573028e-05 7.5988683e-06 1.1196264e-05 1.2923953e-05 -13.739081 0 675074 -13.739081 -13.739081 -2.4246399e-09 7.7031732e-09 -4.6536639e-09 -1.0323429e-08 -13.739081 0 Loop time of 13.946 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7390478713 -13.7390813519 -13.7390813519 Force two-norm initial, final = 0.0264159 1.86095e-09 Force max component initial, final = 0.0258183 4.28666e-10 Final line search alpha, max atom move = 0.5 2.14333e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.651 | 13.651 | 13.651 | 0.0 | 97.88 Neigh | 0.013194 | 0.013194 | 0.013194 | 0.0 | 0.09 Comm | 0.073001 | 0.073001 | 0.073001 | 0.0 | 0.52 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.01 Other | | 0.208 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136791 ave 136791 max 136791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136791 Ave neighs/atom = 1179.23 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 : 675074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675074 -13.741492 -13.741492 -4.0812965 1.2551087 -0.39635813 -13.10264 -13.741492 0 675100 -13.741577 -13.741577 0.11864899 -0.033014996 0.11537651 0.27358546 -13.741577 0 675200 -13.741583 -13.741583 0.013207179 -0.055785473 0.028249379 0.067157632 -13.741583 0 675300 -13.741584 -13.741584 0.080622196 0.093203287 0.17394691 -0.025283611 -13.741584 0 675400 -13.741584 -13.741584 0.00090651088 0.015855865 -0.0039190336 -0.0092172985 -13.741584 0 675500 -13.741584 -13.741584 0.0013202475 0.00096774936 0.0035225467 -0.00052955349 -13.741584 0 675600 -13.741584 -13.741584 -7.8231574e-05 -6.6963948e-05 -0.00018826151 2.053074e-05 -13.741584 0 675700 -13.741584 -13.741584 3.3430873e-06 1.1221683e-05 4.347278e-06 -5.539699e-06 -13.741584 0 675800 -13.741584 -13.741584 1.0386509e-07 1.5412186e-07 1.2373222e-07 3.3741184e-08 -13.741584 0 675900 -13.741584 -13.741584 -1.9835162e-10 -5.9369447e-10 -5.1180632e-10 5.1044593e-10 -13.741584 0 675999 -13.741584 -13.741584 1.6073021e-10 -1.4789909e-11 -1.3682216e-11 5.1066275e-10 -13.741584 0 Loop time of 18.3986 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 = -13.7414921933 -13.7415840338 -13.7415840338 Force two-norm initial, final = 0.0434942 1.80083e-12 Force max component initial, final = 0.0425464 1.6582e-12 Final line search alpha, max atom move = 1 1.6582e-12 Iterations, force evaluations = 925 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.019 | 18.019 | 18.019 | 0.0 | 97.93 Neigh | 0.014674 | 0.014674 | 0.014674 | 0.0 | 0.08 Comm | 0.094616 | 0.094616 | 0.094616 | 0.0 | 0.51 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.0012527 | 0.0012527 | 0.0012527 | 0.0 | 0.01 Other | | 0.2692 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136783 ave 136783 max 136783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136783 Ave neighs/atom = 1179.16 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 : 675999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675999 -13.744945 -13.744945 -5.6602475 1.6455787 -0.53331359 -18.093008 -13.744945 0 676000 -13.744954 -13.744954 2.4449909 4.1850944 3.3425594 -0.19268113 -13.744954 0 676100 -13.745114 -13.745114 -0.91834723 -0.88865192 -1.0097448 -0.85664496 -13.745114 0 676200 -13.74512 -13.74512 -0.36129384 -0.33869234 -0.12783985 -0.61734934 -13.74512 0 676300 -13.745122 -13.745122 -0.020426407 -0.28561683 0.14618601 0.078151598 -13.745122 0 676400 -13.745124 -13.745124 0.15071086 0.2296088 0.056360283 0.16616348 -13.745124 0 676500 -13.745124 -13.745124 0.00094454698 0.017766962 -0.014480689 -0.00045263154 -13.745124 0 676600 -13.745124 -13.745124 -0.021363484 -0.01423806 -0.022757022 -0.027095369 -13.745124 0 676700 -13.745124 -13.745124 0.0022971865 0.0008105339 0.0067308274 -0.00064980177 -13.745124 0 676800 -13.745124 -13.745124 8.4382408e-05 2.9136501e-05 0.00013229872 9.1712006e-05 -13.745124 0 676900 -13.745124 -13.745124 9.5711493e-08 -1.6375476e-06 4.5302777e-07 1.4716543e-06 -13.745124 0 677000 -13.745124 -13.745124 -5.8088311e-10 1.2232485e-09 -7.0051084e-09 4.0392106e-09 -13.745124 0 677082 -13.745124 -13.745124 -4.2427353e-11 -1.2731209e-10 1.0722301e-11 -1.0692265e-11 -13.745124 0 Loop time of 21.6665 on 1 procs for 1083 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7449453274 -13.7451240977 -13.7451240977 Force two-norm initial, final = 0.0600306 4.68938e-13 Force max component initial, final = 0.0587405 4.13217e-13 Final line search alpha, max atom move = 1 4.13217e-13 Iterations, force evaluations = 1083 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.205 | 21.205 | 21.205 | 0.0 | 97.87 Neigh | 0.029111 | 0.029111 | 0.029111 | 0.0 | 0.13 Comm | 0.11235 | 0.11235 | 0.11235 | 0.0 | 0.52 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.00 Modify | 0.0014429 | 0.0014429 | 0.0014429 | 0.0 | 0.01 Other | | 0.3178 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136751 ave 136751 max 136751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136751 Ave neighs/atom = 1178.89 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 : 677082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677082 -13.749445 -13.749445 -7.2856232 1.8574695 -0.68733288 -23.027006 -13.749445 0 677100 -13.749704 -13.749704 0.10666426 1.0779627 -2.9316679 2.1736979 -13.749704 0 677200 -13.749739 -13.749739 0.094570854 0.079850345 0.071405663 0.13245655 -13.749739 0 677300 -13.74974 -13.74974 0.029203727 0.039642484 -0.016287192 0.06425589 -13.74974 0 677400 -13.74974 -13.74974 -0.02231698 -0.039346787 -0.030703663 0.0030995107 -13.74974 0 677500 -13.74974 -13.74974 0.0032376774 0.0070093702 0.00074449869 0.0019591634 -13.74974 0 677600 -13.74974 -13.74974 -7.8859243e-05 -0.0011686031 -0.00014925553 0.0010812809 -13.74974 0 677700 -13.74974 -13.74974 3.0903443e-06 -0.00054631702 -0.0011412814 0.0016968694 -13.74974 0 677793 -13.74974 -13.74974 -2.9959261e-07 -2.3529685e-05 1.5482111e-05 7.1487961e-06 -13.74974 0 Loop time of 14.4471 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7494454389 -13.7497401188 -13.7497401188 Force two-norm initial, final = 0.076327 1.56935e-07 Force max component initial, final = 0.0747406 7.63454e-08 Final line search alpha, max atom move = 0.5 3.81727e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.098 | 14.098 | 14.098 | 0.0 | 97.58 Neigh | 0.060489 | 0.060489 | 0.060489 | 0.0 | 0.42 Comm | 0.07625 | 0.07625 | 0.07625 | 0.0 | 0.53 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.01 Other | | 0.2111 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136739 ave 136739 max 136739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136739 Ave neighs/atom = 1178.78 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 : 677793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677793 -13.75503 -13.75503 -8.8151968 2.0162294 -0.78491354 -27.676906 -13.75503 0 677800 -13.75532 -13.75532 -1.0183643 -1.2022585 -1.194255 -0.6585792 -13.75532 0 677900 -13.755464 -13.755464 -0.19257538 -0.44150748 0.12393992 -0.26015857 -13.755464 0 678000 -13.755467 -13.755467 0.069833022 0.13158212 -0.014610963 0.092527905 -13.755467 0 678100 -13.755467 -13.755467 0.027238482 -0.0013663609 0.033806312 0.049275495 -13.755467 0 678200 -13.755467 -13.755467 -5.0422485e-05 0.0013037136 0.0015400939 -0.002995075 -13.755467 0 678300 -13.755467 -13.755467 -6.046593e-07 -6.0104707e-06 -5.638741e-06 9.8352339e-06 -13.755467 0 678400 -13.755467 -13.755467 -1.4583609e-07 -3.8040115e-07 -3.4622563e-08 -2.2484567e-08 -13.755467 0 678500 -13.755467 -13.755467 -2.0830341e-10 9.0913159e-10 -2.5204772e-10 -1.2819941e-09 -13.755467 0 678600 -13.755467 -13.755467 -3.2745947e-10 -8.88595e-10 8.6454773e-11 -1.8023819e-10 -13.755467 0 678617 -13.755467 -13.755467 1.2145504e-11 1.1592768e-13 1.5876979e-12 3.4732888e-11 -13.755467 0 Loop time of 16.655 on 1 procs for 824 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7550302923 -13.755466753 -13.755466753 Force two-norm initial, final = 0.0916845 1.76823e-13 Force max component initial, final = 0.0898046 1.127e-13 Final line search alpha, max atom move = 1 1.127e-13 Iterations, force evaluations = 824 1645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.261 | 16.261 | 16.261 | 0.0 | 97.63 Neigh | 0.057701 | 0.057701 | 0.057701 | 0.0 | 0.35 Comm | 0.088615 | 0.088615 | 0.088615 | 0.0 | 0.53 Output | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.00 Modify | 0.001128 | 0.001128 | 0.001128 | 0.0 | 0.01 Other | | 0.2467 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136899 ave 136899 max 136899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136899 Ave neighs/atom = 1180.16 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678617 -13.761719 -13.761719 -10.31795 1.9771942 -0.86210676 -32.068938 -13.761719 0 678700 -13.762312 -13.762312 0.33594441 0.98163503 -0.32718824 0.35338643 -13.762312 0 678800 -13.762319 -13.762319 0.076181019 0.05680095 0.048163731 0.12357838 -13.762319 0 678900 -13.762319 -13.762319 0.039596202 -0.010637418 0.042811054 0.08661497 -13.762319 0 679000 -13.762319 -13.762319 -0.0080918791 -0.013128263 0.00042759573 -0.01157497 -13.762319 0 679100 -13.762319 -13.762319 -0.00072648974 -0.0003908283 -0.0013031363 -0.00048550465 -13.762319 0 679200 -13.762319 -13.762319 6.3639856e-07 3.2454328e-06 -4.1275348e-06 2.7912977e-06 -13.762319 0 679300 -13.762319 -13.762319 1.1310592e-07 9.3823438e-08 1.1744353e-07 1.2805079e-07 -13.762319 0 679329 -13.762319 -13.762319 -1.9755247e-08 -2.1249071e-08 -1.8630779e-08 -1.9385892e-08 -13.762319 0 Loop time of 14.3724 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7617193856 -13.7623191897 -13.7623191897 Force two-norm initial, final = 0.106149 2.3636e-10 Force max component initial, final = 0.104016 6.88867e-11 Final line search alpha, max atom move = 0.5 3.44433e-11 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.012 | 14.012 | 14.012 | 0.0 | 97.49 Neigh | 0.071255 | 0.071255 | 0.071255 | 0.0 | 0.50 Comm | 0.077224 | 0.077224 | 0.077224 | 0.0 | 0.54 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.01 Other | | 0.2107 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136987 ave 136987 max 136987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136987 Ave neighs/atom = 1180.92 Neighbor list builds = 30 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679329 -13.769488 -13.769488 -11.657199 1.7893223 -0.85407457 -35.906846 -13.769488 0 679400 -13.770239 -13.770239 -0.44480603 -0.058257268 -2.9711179 1.6949571 -13.770239 0 679500 -13.770255 -13.770255 -0.097374833 -0.046089558 0.019099938 -0.26513488 -13.770255 0 679600 -13.770257 -13.770257 0.055509889 0.055671798 0.17632377 -0.065465904 -13.770257 0 679700 -13.770259 -13.770259 0.057584432 0.10699337 0.046552068 0.019207856 -13.770259 0 679800 -13.770259 -13.770259 -0.001242093 -0.082579819 -0.00079093777 0.079644478 -13.770259 0 679900 -13.770259 -13.770259 -0.050449246 -0.058794476 -0.0097269206 -0.082826341 -13.770259 0 680000 -13.770259 -13.770259 0.00067262124 0.021018851 -0.0046514823 -0.014349505 -13.770259 0 680100 -13.770259 -13.770259 0.0040917737 0.005271557 0.0089676802 -0.0019639161 -13.770259 0 680200 -13.770259 -13.770259 -0.0003431394 -0.00038837007 -0.00052257896 -0.00011846918 -13.770259 0 680300 -13.770259 -13.770259 8.764123e-05 0.00010045084 0.00010699556 5.5477291e-05 -13.770259 0 680389 -13.770259 -13.770259 3.2516882e-08 -1.1370658e-06 -1.0247892e-06 2.2594056e-06 -13.770259 0 Loop time of 21.3892 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7694882552 -13.770259117 -13.770259117 Force two-norm initial, final = 0.118768 2.52039e-08 Force max component initial, final = 0.116412 7.32531e-09 Final line search alpha, max atom move = 0.5 3.66266e-09 Iterations, force evaluations = 1060 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.867 | 20.867 | 20.867 | 0.0 | 97.56 Neigh | 0.092387 | 0.092387 | 0.092387 | 0.0 | 0.43 Comm | 0.11448 | 0.11448 | 0.11448 | 0.0 | 0.54 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.00 Modify | 0.0015264 | 0.0015264 | 0.0015264 | 0.0 | 0.01 Other | | 0.3138 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137048 ave 137048 max 137048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137048 Ave neighs/atom = 1181.45 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 : 680389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680389 -13.778216 -13.778216 -12.810611 1.275689 -0.78841316 -38.919108 -13.778216 0 680400 -13.778956 -13.778956 -7.6826904 -5.2618455 -5.7230547 -12.063171 -13.778956 0 680500 -13.779133 -13.779133 0.42516759 0.38990553 0.84995412 0.035643104 -13.779133 0 680600 -13.779139 -13.779139 0.05321499 0.086822473 0.16472225 -0.091899759 -13.779139 0 680700 -13.779141 -13.779141 -0.00066879661 -7.2312013e-05 -0.0054484569 0.0035143791 -13.779141 0 680800 -13.779141 -13.779141 0.012723461 0.010058423 0.0083172681 0.019794692 -13.779141 0 680900 -13.779141 -13.779141 -0.0024642421 0.0016873941 0.00044879885 -0.0095289194 -13.779141 0 681000 -13.779141 -13.779141 -1.9970981e-05 -0.0001060564 -8.3071901e-05 0.00012921536 -13.779141 0 681095 -13.779141 -13.779141 -5.7999946e-09 6.7864834e-08 -1.4449336e-07 5.9228544e-08 -13.779141 0 Loop time of 14.1891 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7782162375 -13.7791413661 -13.7791413661 Force two-norm initial, final = 0.128627 1.8159e-08 Force max component initial, final = 0.126116 3.33425e-09 Final line search alpha, max atom move = 0.5 1.66713e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.794 | 13.794 | 13.794 | 0.0 | 97.21 Neigh | 0.10774 | 0.10774 | 0.10774 | 0.0 | 0.76 Comm | 0.078289 | 0.078289 | 0.078289 | 0.0 | 0.55 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.01 Other | | 0.2081 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137064 ave 137064 max 137064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137064 Ave neighs/atom = 1181.59 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681095 -13.787617 -13.787617 -13.460822 0.49667499 -0.49210947 -40.387032 -13.787617 0 681100 -13.788283 -13.788283 -2.8597317 4.6462687 4.7738913 -17.999355 -13.788283 0 681200 -13.788628 -13.788628 -0.6270566 -0.54200384 -0.682313 -0.65685295 -13.788628 0 681300 -13.788631 -13.788631 -0.054573232 0.077029773 -0.20432073 -0.036428743 -13.788631 0 681400 -13.788632 -13.788632 0.27566427 0.1592257 0.40497321 0.26279389 -13.788632 0 681500 -13.788633 -13.788633 -0.024623304 -0.085562248 0.095743158 -0.084050823 -13.788633 0 681600 -13.788634 -13.788634 -0.010157213 -0.010808577 -0.010329206 -0.0093338538 -13.788634 0 681700 -13.788634 -13.788634 -0.0001561169 0.0010335547 -0.0019373657 0.0004354603 -13.788634 0 681800 -13.788634 -13.788634 -0.0015972297 -0.0015545762 -0.0015856631 -0.0016514498 -13.788634 0 681900 -13.788634 -13.788634 3.6060626e-05 -5.420735e-05 0.0001345277 2.7861529e-05 -13.788634 0 682000 -13.788634 -13.788634 4.2531579e-06 1.5282075e-06 2.616564e-06 8.6147022e-06 -13.788634 0 682100 -13.788634 -13.788634 1.0018817e-08 3.9176738e-08 -4.5491499e-09 -4.5711387e-09 -13.788634 0 682200 -13.788634 -13.788634 -4.1930902e-10 -7.2518377e-10 -5.4555217e-10 1.2808892e-11 -13.788634 0 682237 -13.788634 -13.788634 1.694031e-10 7.6325174e-10 -4.743908e-10 2.1934835e-10 -13.788634 0 Loop time of 22.9525 on 1 procs for 1142 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.787617214 -13.78863362 -13.78863362 Force two-norm initial, final = 0.133401 3.03583e-12 Force max component initial, final = 0.130803 2.47035e-12 Final line search alpha, max atom move = 1 2.47035e-12 Iterations, force evaluations = 1142 2281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.406 | 22.406 | 22.406 | 0.0 | 97.62 Neigh | 0.08428 | 0.08428 | 0.08428 | 0.0 | 0.37 Comm | 0.12229 | 0.12229 | 0.12229 | 0.0 | 0.53 Output | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.00 Modify | 0.0016041 | 0.0016041 | 0.0016041 | 0.0 | 0.01 Other | | 0.3376 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137174 ave 137174 max 137174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137174 Ave neighs/atom = 1182.53 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 : 682237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682237 -13.79713 -13.79713 -13.377701 -0.7748665 0.035887 -39.394123 -13.79713 0 682300 -13.798085 -13.798085 0.086420089 0.45096139 0.18424098 -0.3759421 -13.798085 0 682400 -13.798103 -13.798103 -0.14648232 -0.56372911 0.023862083 0.10042005 -13.798103 0 682500 -13.798106 -13.798106 0.26096808 0.072642085 0.082353929 0.62790821 -13.798106 0 682600 -13.79811 -13.79811 -0.1089311 -0.14329487 -0.085536949 -0.097961488 -13.79811 0 682700 -13.798112 -13.798112 -0.034336327 -0.0073771764 -0.059019544 -0.03661226 -13.798112 0 682800 -13.798112 -13.798112 -0.027002798 0.0088488295 -0.042837626 -0.047019597 -13.798112 0 682900 -13.798112 -13.798112 -0.0042771605 -0.005513767 -0.0028965946 -0.0044211199 -13.798112 0 683000 -13.798112 -13.798112 0.00095919722 0.0013430178 0.0048153814 -0.0032808075 -13.798112 0 683100 -13.798112 -13.798112 9.4419915e-05 0.00011252623 0.00031486913 -0.00014413562 -13.798112 0 683200 -13.798112 -13.798112 9.175189e-06 7.9336084e-06 1.2207523e-05 7.3844358e-06 -13.798112 0 683294 -13.798112 -13.798112 5.2604085e-10 5.4836592e-10 2.171302e-09 -1.1415454e-09 -13.798112 0 Loop time of 21.5572 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7971301907 -13.7981119211 -13.7981119211 Force two-norm initial, final = 0.130131 1.45068e-10 Force max component initial, final = 0.127519 3.42763e-11 Final line search alpha, max atom move = 0.5 1.71382e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.011 | 21.011 | 21.011 | 0.0 | 97.46 Neigh | 0.11428 | 0.11428 | 0.11428 | 0.0 | 0.53 Comm | 0.11486 | 0.11486 | 0.11486 | 0.0 | 0.53 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.00 Modify | 0.0015235 | 0.0015235 | 0.0015235 | 0.0 | 0.01 Other | | 0.3155 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137270 ave 137270 max 137270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137270 Ave neighs/atom = 1183.36 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 : 683294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683294 -13.80582 -13.80582 -11.994328 -2.22255 0.98544202 -34.745876 -13.80582 0 683300 -13.806332 -13.806332 -5.2166634 -4.2419404 -4.4872786 -6.9207713 -13.806332 0 683400 -13.806584 -13.806584 -0.0045168732 0.042877264 0.0019924622 -0.058420345 -13.806584 0 683500 -13.806588 -13.806588 0.058499863 0.040895407 0.060115428 0.074488752 -13.806588 0 683600 -13.806589 -13.806589 0.061867336 0.035803571 0.027207714 0.12259072 -13.806589 0 683700 -13.806589 -13.806589 0.011841565 0.026360884 -0.060318081 0.069481891 -13.806589 0 683800 -13.806589 -13.806589 -0.010802076 0.029723706 -0.018852866 -0.043277068 -13.806589 0 683900 -13.806589 -13.806589 0.033787795 0.04039173 0.026968654 0.034003001 -13.806589 0 684000 -13.806589 -13.806589 -0.058708741 -0.058903484 -0.0458928 -0.071329939 -13.806589 0 684100 -13.806589 -13.806589 0.00015919462 0.002991827 -0.00058360158 -0.0019306416 -13.806589 0 684200 -13.806589 -13.806589 2.2781879e-05 9.576338e-05 -7.7638286e-05 5.0220542e-05 -13.806589 0 684300 -13.806589 -13.806589 1.3259197e-06 3.8189461e-06 -2.2814794e-05 2.2973607e-05 -13.806589 0 684351 -13.806589 -13.806589 2.3115352e-08 1.0052414e-06 -1.1790529e-06 2.4315755e-07 -13.806589 0 Loop time of 21.1353 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8058204004 -13.8065888211 -13.8065888211 Force two-norm initial, final = 0.115036 6.97813e-08 Force max component initial, final = 0.112415 1.51697e-08 Final line search alpha, max atom move = 0.5 7.58485e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.629 | 20.629 | 20.629 | 0.0 | 97.60 Neigh | 0.085266 | 0.085266 | 0.085266 | 0.0 | 0.40 Comm | 0.11151 | 0.11151 | 0.11151 | 0.0 | 0.53 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.0014596 | 0.0014596 | 0.0014596 | 0.0 | 0.01 Other | | 0.3077 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137270 ave 137270 max 137270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137270 Ave neighs/atom = 1183.36 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684351 -13.812412 -13.812412 -9.025759 -3.863958 2.3821579 -25.595477 -13.812412 0 684400 -13.8128 -13.8128 -0.98521227 -0.33251554 -1.319739 -1.3033823 -13.8128 0 684500 -13.812814 -13.812814 -0.092467554 0.14969226 -0.73381083 0.3067159 -13.812814 0 684600 -13.81282 -13.81282 0.28541783 0.44594456 -0.060960281 0.47126919 -13.81282 0 684700 -13.812822 -13.812822 -0.1012043 0.092003462 -0.35331856 -0.042297813 -13.812822 0 684800 -13.812824 -13.812824 0.0062605356 0.01328332 0.015860748 -0.010362461 -13.812824 0 684900 -13.812824 -13.812824 0.063111643 0.077853286 0.085461405 0.026020239 -13.812824 0 685000 -13.812824 -13.812824 0.0012444449 0.00073605699 0.00060718949 0.0023900882 -13.812824 0 685100 -13.812824 -13.812824 3.9879796e-05 -1.0817781e-05 7.0005025e-05 6.0452144e-05 -13.812824 0 685200 -13.812824 -13.812824 -2.9635585e-05 -1.606274e-05 -3.0713278e-05 -4.2130738e-05 -13.812824 0 685300 -13.812824 -13.812824 7.9177025e-07 7.5133959e-08 3.387821e-07 1.9613947e-06 -13.812824 0 685376 -13.812824 -13.812824 1.2251072e-09 -3.5661687e-10 4.3833071e-09 -3.5136863e-10 -13.812824 0 Loop time of 20.4641 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 = -13.8124121583 -13.8128239202 -13.8128239202 Force two-norm initial, final = 0.0858137 2.50854e-11 Force max component initial, final = 0.0827737 1.41702e-11 Final line search alpha, max atom move = 1 1.41702e-11 Iterations, force evaluations = 1025 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.006 | 20.006 | 20.006 | 0.0 | 97.76 Neigh | 0.051691 | 0.051691 | 0.051691 | 0.0 | 0.25 Comm | 0.10716 | 0.10716 | 0.10716 | 0.0 | 0.52 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.0014658 | 0.0014658 | 0.0014658 | 0.0 | 0.01 Other | | 0.2974 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137350 ave 137350 max 137350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137350 Ave neighs/atom = 1184.05 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 : 685376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685376 -13.815666 -13.815666 -4.4472748 -5.3318368 4.1105242 -12.120512 -13.815666 0 685400 -13.815747 -13.815747 0.37933344 3.1840931 -1.7789809 -0.26711184 -13.815747 0 685500 -13.815756 -13.815756 -0.016257415 -0.019257234 -0.022688374 -0.0068266381 -13.815756 0 685600 -13.815756 -13.815756 -0.025437368 -0.022667257 -0.026990997 -0.026653849 -13.815756 0 685700 -13.815756 -13.815756 0.00030387575 0.00014315128 0.00019487825 0.00057359771 -13.815756 0 685731 -13.815756 -13.815756 -1.1306493e-06 -2.968709e-06 1.5551029e-07 -5.7874917e-07 -13.815756 0 Loop time of 7.23394 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8156656512 -13.815756318 -13.815756318 Force two-norm initial, final = 0.0455755 3.93312e-07 Force max component initial, final = 0.0391845 1.14163e-07 Final line search alpha, max atom move = 0.5 5.70814e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0514 | 7.0514 | 7.0514 | 0.0 | 97.48 Neigh | 0.037233 | 0.037233 | 0.037233 | 0.0 | 0.51 Comm | 0.038912 | 0.038912 | 0.038912 | 0.0 | 0.54 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.01 Other | | 0.1058 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137382 ave 137382 max 137382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137382 Ave neighs/atom = 1184.33 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 : 685731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685731 -13.815077 -13.815077 0.89392361 -6.3314805 5.797288 3.2159634 -13.815077 0 685800 -13.815086 -13.815086 -0.091454212 -0.12560105 -0.030941638 -0.11781995 -13.815086 0 685900 -13.815086 -13.815086 -0.0062034329 -0.0046259035 -0.0047463552 -0.0092380401 -13.815086 0 686000 -13.815086 -13.815086 -0.0063661641 0.00098181812 -0.0077405342 -0.012339776 -13.815086 0 686100 -13.815086 -13.815086 0.003002225 -0.0050115248 0.0075543582 0.0064638415 -13.815086 0 686200 -13.815086 -13.815086 0.0011314088 0.001857708 0.00055921712 0.00097730117 -13.815086 0 686300 -13.815086 -13.815086 3.963687e-05 1.8533781e-05 8.3351491e-05 1.7025337e-05 -13.815086 0 686400 -13.815086 -13.815086 -1.2070157e-05 -3.5498898e-05 1.3435497e-05 -1.4147072e-05 -13.815086 0 686500 -13.815086 -13.815086 -1.3840858e-07 -5.7959195e-07 8.2469048e-07 -6.6032427e-07 -13.815086 0 686600 -13.815086 -13.815086 -5.9184473e-08 -1.1736174e-08 -1.057456e-07 -6.0071646e-08 -13.815086 0 686700 -13.815086 -13.815086 -5.6440757e-08 -9.560126e-08 -3.1221167e-08 -4.2499846e-08 -13.815086 0 686789 -13.815086 -13.815086 5.5464065e-10 5.5163847e-10 5.3221994e-10 5.8006354e-10 -13.815086 0 Loop time of 21.1445 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8150772473 -13.8150862032 -13.8150862032 Force two-norm initial, final = 0.0297141 7.97023e-12 Force max component initial, final = 0.0204661 2.05112e-12 Final line search alpha, max atom move = 0.5 1.02556e-12 Iterations, force evaluations = 1058 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.722 | 20.722 | 20.722 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10951 | 0.10951 | 0.10951 | 0.0 | 0.52 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.0015202 | 0.0015202 | 0.0015202 | 0.0 | 0.01 Other | | 0.3111 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137406 ave 137406 max 137406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137406 Ave neighs/atom = 1184.53 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686789 -13.811292 -13.811292 5.6201997 -6.7347643 6.9743106 16.621053 -13.811292 0 686800 -13.811419 -13.811419 -1.9436229 -3.5252883 -3.0700726 0.76449225 -13.811419 0 686900 -13.811448 -13.811448 -0.13220701 -0.31026236 -0.26516431 0.17880563 -13.811448 0 687000 -13.811449 -13.811449 -0.12913565 0.24652569 -0.46633889 -0.16759377 -13.811449 0 687100 -13.81145 -13.81145 0.14701258 0.071359467 -0.076007267 0.44568553 -13.81145 0 687200 -13.811451 -13.811451 0.014882181 0.032705627 0.042411438 -0.030470523 -13.811451 0 687300 -13.811451 -13.811451 -0.017760639 0.013331314 -0.016654129 -0.0499591 -13.811451 0 687400 -13.811451 -13.811451 -0.017429709 0.0093583652 -0.031847974 -0.029799519 -13.811451 0 687500 -13.811451 -13.811451 -0.079497651 -0.10913685 -0.031894031 -0.097462073 -13.811451 0 687600 -13.811451 -13.811451 0.00058786809 0.00047544634 0.00039048466 0.00089767329 -13.811451 0 687680 -13.811451 -13.811451 -2.1776054e-05 -1.1675776e-06 2.7215575e-05 -9.1376159e-05 -13.811451 0 Loop time of 18.0789 on 1 procs for 891 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8112921254 -13.8114509832 -13.8114509832 Force two-norm initial, final = 0.0632339 3.67247e-07 Force max component initial, final = 0.0537281 2.9536e-07 Final line search alpha, max atom move = 1 2.9536e-07 Iterations, force evaluations = 891 1781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.685 | 17.685 | 17.685 | 0.0 | 97.82 Neigh | 0.032897 | 0.032897 | 0.032897 | 0.0 | 0.18 Comm | 0.09397 | 0.09397 | 0.09397 | 0.0 | 0.52 Output | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.00 Modify | 0.0012329 | 0.0012329 | 0.0012329 | 0.0 | 0.01 Other | | 0.2656 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137438 ave 137438 max 137438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137438 Ave neighs/atom = 1184.81 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 : 687680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687680 -13.805653 -13.805653 8.7836019 -6.5617487 7.361638 25.550916 -13.805653 0 687700 -13.805955 -13.805955 -0.43181078 -1.211653 0.11041002 -0.19418939 -13.805955 0 687800 -13.805998 -13.805998 -0.56676783 -0.77574381 -0.55622013 -0.36833955 -13.805998 0 687900 -13.806003 -13.806003 0.15625793 0.27297808 -0.15252321 0.34831893 -13.806003 0 688000 -13.806004 -13.806004 -0.33881746 -0.2318666 -0.23925165 -0.54533413 -13.806004 0 688100 -13.806006 -13.806006 -0.0011853426 -0.039712474 0.010889516 0.025266931 -13.806006 0 688200 -13.806006 -13.806006 0.0017789182 0.002226081 0.0033408925 -0.0002302188 -13.806006 0 688300 -13.806006 -13.806006 0.00047067062 0.00058013374 0.00017896309 0.00065291503 -13.806006 0 688391 -13.806006 -13.806006 -5.7453066e-08 -9.8989783e-06 5.1419386e-06 4.5846805e-06 -13.806006 0 Loop time of 14.2918 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8056533424 -13.8060056296 -13.8060056296 Force two-norm initial, final = 0.0902265 7.08081e-08 Force max component initial, final = 0.0826086 3.2019e-08 Final line search alpha, max atom move = 0.5 1.60095e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.941 | 13.941 | 13.941 | 0.0 | 97.55 Neigh | 0.062925 | 0.062925 | 0.062925 | 0.0 | 0.44 Comm | 0.077584 | 0.077584 | 0.077584 | 0.0 | 0.54 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.01 Other | | 0.2091 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137355 ave 137355 max 137355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137355 Ave neighs/atom = 1184.09 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 : 688391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688391 -13.799422 -13.799422 10.056093 -6.1179655 7.0535237 29.23272 -13.799422 0 688400 -13.79973 -13.79973 1.6453978 4.8905623 -0.12408204 0.16971324 -13.79973 0 688500 -13.799869 -13.799869 0.25804671 -0.3698355 0.63679984 0.50717579 -13.799869 0 688600 -13.79987 -13.79987 0.015817515 -0.023828673 0.032795106 0.038486111 -13.79987 0 688700 -13.79987 -13.79987 0.00019730751 -8.978229e-05 -0.0008104592 0.001492164 -13.79987 0 688759 -13.79987 -13.79987 1.6015545e-05 3.1856792e-05 7.7515383e-06 8.4383063e-06 -13.79987 0 Loop time of 7.49836 on 1 procs for 368 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.799421626 -13.7998703932 -13.7998703932 Force two-norm initial, final = 0.101181 1.84379e-07 Force max component initial, final = 0.0945379 1.03073e-07 Final line search alpha, max atom move = 0.5 5.15363e-08 Iterations, force evaluations = 368 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.278 | 7.278 | 7.278 | 0.0 | 97.06 Neigh | 0.06836 | 0.06836 | 0.06836 | 0.0 | 0.91 Comm | 0.041879 | 0.041879 | 0.041879 | 0.0 | 0.56 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.01 Other | | 0.1095 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137291 ave 137291 max 137291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137291 Ave neighs/atom = 1183.54 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 : 688759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688759 -13.793432 -13.793432 10.005888 -5.3082894 6.2744062 29.051548 -13.793432 0 688800 -13.793844 -13.793844 0.18593324 0.26545607 -0.010394406 0.30273805 -13.793844 0 688900 -13.793865 -13.793865 0.04335311 -0.058052949 0.098780817 0.089331461 -13.793865 0 689000 -13.793866 -13.793866 0.040462669 0.11176726 -0.018477608 0.028098352 -13.793866 0 689100 -13.793866 -13.793866 0.01437952 0.0040275573 0.081405531 -0.042294529 -13.793866 0 689200 -13.793866 -13.793866 -0.010079722 -0.013796635 -0.011338952 -0.0051035786 -13.793866 0 689300 -13.793867 -13.793867 -0.032355939 -0.036229678 -0.04225855 -0.018579589 -13.793867 0 689400 -13.793867 -13.793867 -0.00026914254 -0.00027124063 -0.00031188471 -0.00022430228 -13.793867 0 689420 -13.793867 -13.793867 0.00033093807 0.00027748678 0.00016692028 0.00054840714 -13.793867 0 Loop time of 13.1379 on 1 procs for 661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7934324222 -13.793866502 -13.793866502 Force two-norm initial, final = 0.0995694 2.07846e-06 Force max component initial, final = 0.0939816 1.77401e-06 Final line search alpha, max atom move = 1 1.77401e-06 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.82 | 12.82 | 12.82 | 0.0 | 97.58 Neigh | 0.054563 | 0.054563 | 0.054563 | 0.0 | 0.42 Comm | 0.069548 | 0.069548 | 0.069548 | 0.0 | 0.53 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.01 Other | | 0.1926 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137227 ave 137227 max 137227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137227 Ave neighs/atom = 1182.99 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 : 689420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689420 -13.788153 -13.788153 8.971286 -4.4928576 5.2151401 26.191575 -13.788153 0 689500 -13.788499 -13.788499 -1.3084196 -0.62638985 -1.4166395 -1.8822296 -13.788499 0 689600 -13.788503 -13.788503 -0.084422082 -0.26720078 0.10824255 -0.094308021 -13.788503 0 689700 -13.788503 -13.788503 0.10327457 0.18470387 0.10394427 0.021175577 -13.788503 0 689800 -13.788503 -13.788503 -0.0069993899 -0.031817371 -0.013087393 0.023906595 -13.788503 0 689900 -13.788503 -13.788503 0.030703513 0.080227994 0.038761428 -0.026878884 -13.788503 0 690000 -13.788503 -13.788503 -0.012742162 -0.0075874735 -0.029244488 -0.0013945254 -13.788503 0 690100 -13.788503 -13.788503 0.0065515031 0.012347507 0.0031924835 0.0041145184 -13.788503 0 690200 -13.788503 -13.788503 -6.6685597e-06 -2.1355781e-05 0.00041024305 -0.00040889295 -13.788503 0 690300 -13.788503 -13.788503 2.7241193e-05 0.00012966611 -0.00048942577 0.00044148324 -13.788503 0 690400 -13.788503 -13.788503 -4.2515685e-05 -3.6988897e-05 3.2321474e-05 -0.00012287963 -13.788503 0 690411 -13.788503 -13.788503 -2.5233981e-05 -2.0751481e-05 -3.3768122e-05 -2.1182339e-05 -13.788503 0 Loop time of 19.7261 on 1 procs for 991 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.788153435 -13.7885033228 -13.7885033228 Force two-norm initial, final = 0.0893208 1.52732e-07 Force max component initial, final = 0.084757 1.09302e-07 Final line search alpha, max atom move = 1 1.09302e-07 Iterations, force evaluations = 991 1979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.273 | 19.273 | 19.273 | 0.0 | 97.70 Neigh | 0.058584 | 0.058584 | 0.058584 | 0.0 | 0.30 Comm | 0.10341 | 0.10341 | 0.10341 | 0.0 | 0.52 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.0014112 | 0.0014112 | 0.0014112 | 0.0 | 0.01 Other | | 0.2891 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137155 ave 137155 max 137155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137155 Ave neighs/atom = 1182.37 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 : 690411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690411 -13.783817 -13.783817 7.4097973 -3.5920061 4.1071623 21.714236 -13.783817 0 690500 -13.784058 -13.784058 0.081904369 -0.24821966 0.24057798 0.25335479 -13.784058 0 690600 -13.784059 -13.784059 0.096856811 0.087666297 0.10093162 0.10197251 -13.784059 0 690700 -13.784059 -13.784059 -0.032934278 -0.033051985 -0.037900458 -0.02785039 -13.784059 0 690800 -13.784059 -13.784059 1.3675106e-07 -0.00044161767 -0.00027839721 0.00072042513 -13.784059 0 690900 -13.784059 -13.784059 -4.7267958e-05 -9.4494178e-05 -6.8798263e-05 2.1488567e-05 -13.784059 0 691000 -13.784059 -13.784059 -1.0522013e-07 -1.7947045e-07 -1.6424352e-07 2.8053571e-08 -13.784059 0 691100 -13.784059 -13.784059 -1.0063004e-07 -1.2880455e-07 -1.260659e-07 -4.7019669e-08 -13.784059 0 691189 -13.784059 -13.784059 7.3408766e-10 2.2778633e-09 -1.3101259e-09 1.2345255e-09 -13.784059 0 Loop time of 15.711 on 1 procs for 778 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7838167763 -13.7840588334 -13.7840588334 Force two-norm initial, final = 0.07386 1.08865e-11 Force max component initial, final = 0.070289 7.37572e-12 Final line search alpha, max atom move = 1 7.37572e-12 Iterations, force evaluations = 778 1553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.367 | 15.367 | 15.367 | 0.0 | 97.81 Neigh | 0.030242 | 0.030242 | 0.030242 | 0.0 | 0.19 Comm | 0.081344 | 0.081344 | 0.081344 | 0.0 | 0.52 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.0011795 | 0.0011795 | 0.0011795 | 0.0 | 0.01 Other | | 0.2307 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137091 ave 137091 max 137091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137091 Ave neighs/atom = 1181.82 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 : 691189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691189 -13.780531 -13.780531 5.6289013 -2.657222 3.0204248 16.523501 -13.780531 0 691200 -13.780645 -13.780645 0.79430102 0.42558734 -0.25008927 2.207405 -13.780645 0 691300 -13.780672 -13.780672 0.092401614 0.31542562 0.30362566 -0.34184644 -13.780672 0 691400 -13.780673 -13.780673 -0.043434968 -0.029540176 -0.036689004 -0.064075724 -13.780673 0 691500 -13.780673 -13.780673 -0.020614876 -0.052787639 -0.060574395 0.051517408 -13.780673 0 691600 -13.780673 -13.780673 0.010174176 0.012848075 0.018189484 -0.00051503048 -13.780673 0 691700 -13.780673 -13.780673 -0.012115369 -0.021666081 -0.012730278 -0.0019497488 -13.780673 0 691800 -13.780673 -13.780673 0.0019043856 0.0023040157 0.0040882577 -0.00067911653 -13.780673 0 691900 -13.780673 -13.780673 0.00010855688 2.7888178e-05 -0.00021662569 0.00051440814 -13.780673 0 692000 -13.780673 -13.780673 -5.7542815e-05 -0.00017464494 3.8235707e-06 -1.807074e-06 -13.780673 0 692100 -13.780673 -13.780673 3.2195781e-05 1.4099489e-05 5.7552474e-05 2.4935381e-05 -13.780673 0 692200 -13.780673 -13.780673 -4.2900172e-06 -4.6497142e-06 -3.4241855e-06 -4.7961519e-06 -13.780673 0 692252 -13.780673 -13.780673 -1.7091749e-07 -4.1306262e-07 -2.3226848e-08 -7.646301e-08 -13.780673 0 Loop time of 21.5371 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7805313978 -13.7806726398 -13.7806726398 Force two-norm initial, final = 0.0561062 1.62631e-09 Force max component initial, final = 0.0535001 1.33773e-09 Final line search alpha, max atom move = 0.5 6.68866e-10 Iterations, force evaluations = 1063 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.075 | 21.075 | 21.075 | 0.0 | 97.85 Neigh | 0.031716 | 0.031716 | 0.031716 | 0.0 | 0.15 Comm | 0.11179 | 0.11179 | 0.11179 | 0.0 | 0.52 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.0014565 | 0.0014565 | 0.0014565 | 0.0 | 0.01 Other | | 0.3171 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137123 ave 137123 max 137123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137123 Ave neighs/atom = 1182.09 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 : 692252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692252 -13.778345 -13.778345 3.745677 -1.789511 1.9601442 11.066398 -13.778345 0 692300 -13.778407 -13.778407 0.020139587 0.058454968 0.027668057 -0.025704263 -13.778407 0 692400 -13.778408 -13.778408 0.016662669 0.03475437 0.036121844 -0.020888207 -13.778408 0 692500 -13.778408 -13.778408 0.0095040986 -0.024617488 0.0015336751 0.051596109 -13.778408 0 692600 -13.778408 -13.778408 -0.061018674 -0.05183923 -0.10463181 -0.026584981 -13.778408 0 692700 -13.778408 -13.778408 -0.049789114 0.012660979 -0.062767001 -0.099261321 -13.778408 0 692800 -13.778408 -13.778408 -0.0071586836 -0.045073196 -0.0082075746 0.03180472 -13.778408 0 692900 -13.778408 -13.778408 0.019725422 0.016423919 0.029482037 0.013270309 -13.778408 0 693000 -13.778408 -13.778408 -0.0068829679 -0.0079982719 -0.0063102323 -0.0063403996 -13.778408 0 693100 -13.778408 -13.778408 0.0012047203 0.0035002329 0.0037065226 -0.0035925947 -13.778408 0 693200 -13.778408 -13.778408 0.0011593249 0.0012578929 0.00099244585 0.001227636 -13.778408 0 693300 -13.778408 -13.778408 -0.00034675552 -0.00088893883 -0.00090519875 0.00075387101 -13.778408 0 693400 -13.778408 -13.778408 9.1832772e-07 6.2288311e-05 -4.0762688e-05 -1.877064e-05 -13.778408 0 693500 -13.778408 -13.778408 1.7179168e-06 3.7507353e-07 3.7104813e-06 1.0681956e-06 -13.778408 0 693600 -13.778408 -13.778408 1.0085177e-07 -2.862006e-07 1.575212e-07 4.312347e-07 -13.778408 0 693700 -13.778408 -13.778408 7.3366809e-09 4.6383064e-09 5.5570351e-08 -3.8198615e-08 -13.778408 0 693766 -13.778408 -13.778408 7.5045977e-09 8.3296647e-09 2.8313396e-09 1.1352789e-08 -13.778408 0 Loop time of 30.4639 on 1 procs for 1514 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.778344858 -13.7784083374 -13.7784083374 Force two-norm initial, final = 0.0375387 4.90449e-11 Force max component initial, final = 0.035838 3.67651e-11 Final line search alpha, max atom move = 1 3.67651e-11 Iterations, force evaluations = 1514 3024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.825 | 29.825 | 29.825 | 0.0 | 97.90 Neigh | 0.028348 | 0.028348 | 0.028348 | 0.0 | 0.09 Comm | 0.15748 | 0.15748 | 0.15748 | 0.0 | 0.52 Output | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.00 Modify | 0.0020483 | 0.0020483 | 0.0020483 | 0.0 | 0.01 Other | | 0.4501 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137123 ave 137123 max 137123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137123 Ave neighs/atom = 1182.09 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 : 693766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693766 -13.777276 -13.777276 1.8060433 -0.87800438 0.94474608 5.3513882 -13.777276 0 693800 -13.777289 -13.777289 -0.068238416 -0.25117936 0.17352123 -0.12705712 -13.777289 0 693900 -13.777291 -13.777291 0.027272741 -0.031141549 0.099741819 0.013217954 -13.777291 0 694000 -13.777291 -13.777291 0.027162218 0.037089174 0.050785645 -0.0063881652 -13.777291 0 694100 -13.777291 -13.777291 0.015620022 0.00261102 -0.0013770124 0.04562606 -13.777291 0 694200 -13.777291 -13.777291 3.6293146e-05 -0.00089274996 0.0016847311 -0.00068310167 -13.777291 0 694300 -13.777291 -13.777291 0.00040523273 0.00073342153 0.00026080188 0.00022147478 -13.777291 0 694400 -13.777291 -13.777291 4.2155124e-06 -2.9145756e-05 -5.7434989e-06 4.7535792e-05 -13.777291 0 694435 -13.777291 -13.777291 5.1330144e-07 -1.4090375e-07 9.1232027e-07 7.6848779e-07 -13.777291 0 Loop time of 13.3229 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 = -13.777275546 -13.7772909171 -13.7772909171 Force two-norm initial, final = 0.0181663 4.62701e-09 Force max component initial, final = 0.0173325 2.95508e-09 Final line search alpha, max atom move = 1 2.95508e-09 Iterations, force evaluations = 669 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.042 | 13.042 | 13.042 | 0.0 | 97.89 Neigh | 0.013832 | 0.013832 | 0.013832 | 0.0 | 0.10 Comm | 0.069106 | 0.069106 | 0.069106 | 0.0 | 0.52 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.01 Other | | 0.1971 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137069 ave 137069 max 137069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137069 Ave neighs/atom = 1181.63 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694435 -13.777328 -13.777328 -0.0267814 0.068938885 -0.012951726 -0.13633136 -13.777328 0 694500 -13.777328 -13.777328 0.00180189 -0.0043514739 -0.0011355391 0.010892683 -13.777328 0 694600 -13.777328 -13.777328 -0.00011802868 0.0014107151 -0.00013787687 -0.0016269242 -13.777328 0 694700 -13.777328 -13.777328 0.00020608171 -0.00015082973 -2.2017775e-05 0.00079109262 -13.777328 0 694800 -13.777328 -13.777328 -2.8411697e-05 -0.00066180713 0.0002884588 0.00028811324 -13.777328 0 694807 -13.777328 -13.777328 -1.0128435e-05 -1.3922934e-08 -2.818591e-05 -2.185471e-06 -13.777328 0 Loop time of 7.39305 on 1 procs for 372 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7773277487 -13.777327762 -13.777327762 Force two-norm initial, final = 0.000507091 2.23025e-07 Force max component initial, final = 0.000441591 9.12968e-08 Final line search alpha, max atom move = 0.5 4.56484e-08 Iterations, force evaluations = 372 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2467 | 7.2467 | 7.2467 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037869 | 0.037869 | 0.037869 | 0.0 | 0.51 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.00 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.01 Other | | 0.1078 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137067 ave 137067 max 137067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137067 Ave neighs/atom = 1181.61 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694807 -13.778501 -13.778501 -1.8710822 0.92418143 -0.95213909 -5.585289 -13.778501 0 694900 -13.778518 -13.778518 -0.01217963 -0.080624216 -0.035280621 0.079365946 -13.778518 0 695000 -13.778518 -13.778518 0.0063275276 -0.010869221 -0.00013484392 0.029986648 -13.778518 0 695100 -13.778518 -13.778518 0.023172482 0.014370895 0.02116069 0.033985862 -13.778518 0 695200 -13.778518 -13.778518 -0.0073332915 -0.0080895592 -0.0076767043 -0.006233611 -13.778518 0 695211 -13.778518 -13.778518 0.00096352588 0.00088139326 0.0012726344 0.00073655003 -13.778518 0 Loop time of 8.06752 on 1 procs for 404 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7785013407 -13.7785184025 -13.7785184025 Force two-norm initial, final = 0.0189393 7.9273e-06 Force max component initial, final = 0.0180913 4.12192e-06 Final line search alpha, max atom move = 1 4.12192e-06 Iterations, force evaluations = 404 807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8917 | 7.8917 | 7.8917 | 0.0 | 97.82 Neigh | 0.013191 | 0.013191 | 0.013191 | 0.0 | 0.16 Comm | 0.042169 | 0.042169 | 0.042169 | 0.0 | 0.52 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.01 Other | | 0.1198 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137075 ave 137075 max 137075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137075 Ave neighs/atom = 1181.68 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 : 695211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695211 -13.780789 -13.780789 -3.6080383 1.8031331 -1.8950764 -10.732172 -13.780789 0 695300 -13.780853 -13.780853 -0.32088797 -0.14904559 -0.17293847 -0.64067987 -13.780853 0 695400 -13.780854 -13.780854 0.024820206 -0.051686537 0.12076287 0.0053842839 -13.780854 0 695500 -13.780854 -13.780854 0.012016382 0.031533299 -0.021396612 0.025912461 -13.780854 0 695600 -13.780854 -13.780854 0.01627588 0.0113938 0.031464564 0.0059692754 -13.780854 0 695700 -13.780854 -13.780854 0.012519489 0.0052956843 -0.0043705988 0.036633381 -13.780854 0 695800 -13.780854 -13.780854 -0.0007536436 0.00090721054 -0.0033999263 0.000231785 -13.780854 0 695900 -13.780854 -13.780854 -0.0033963669 -0.0020341259 -0.0054007286 -0.0027542462 -13.780854 0 696000 -13.780854 -13.780854 0.00011594491 0.0001605661 8.4083251e-05 0.00010318539 -13.780854 0 696100 -13.780854 -13.780854 -6.3342155e-05 -7.5290812e-05 -6.5249853e-05 -4.9485799e-05 -13.780854 0 696200 -13.780854 -13.780854 4.5934589e-08 8.660958e-08 -1.2114485e-09 5.2405635e-08 -13.780854 0 696272 -13.780854 -13.780854 -5.7168358e-11 -4.0151332e-10 -1.5299952e-09 1.7600034e-09 -13.780854 0 Loop time of 21.0499 on 1 procs for 1061 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7807894775 -13.7808542571 -13.7808542571 Force two-norm initial, final = 0.0364474 2.15028e-11 Force max component initial, final = 0.0347601 5.70047e-12 Final line search alpha, max atom move = 0.5 2.85024e-12 Iterations, force evaluations = 1061 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.605 | 20.605 | 20.605 | 0.0 | 97.89 Neigh | 0.026779 | 0.026779 | 0.026779 | 0.0 | 0.13 Comm | 0.10844 | 0.10844 | 0.10844 | 0.0 | 0.52 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.00 Modify | 0.0014691 | 0.0014691 | 0.0014691 | 0.0 | 0.01 Other | | 0.308 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137093 ave 137093 max 137093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137093 Ave neighs/atom = 1181.84 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 : 696272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696272 -13.784171 -13.784171 -5.2671506 2.5698102 -2.7953972 -15.575865 -13.784171 0 696300 -13.784296 -13.784296 0.32906761 -0.84929052 1.5399956 0.29649774 -13.784296 0 696400 -13.78431 -13.78431 0.031949682 -0.00011944246 0.017937526 0.078030962 -13.78431 0 696500 -13.78431 -13.78431 -0.18637333 -0.25560657 -0.17259503 -0.13091841 -13.78431 0 696600 -13.78431 -13.78431 -0.074805604 -0.070259338 -0.082516956 -0.071640517 -13.78431 0 696700 -13.78431 -13.78431 0.0061037265 0.0038713854 0.0049739719 0.0094658222 -13.78431 0 696800 -13.78431 -13.78431 3.7220746e-07 -3.4014964e-05 2.1260917e-05 1.3870669e-05 -13.78431 0 696900 -13.78431 -13.78431 -2.5964692e-05 -2.0782859e-05 -5.5413194e-05 -1.6980213e-06 -13.78431 0 696988 -13.78431 -13.78431 -7.5289622e-10 8.4572963e-09 4.6692142e-09 -1.5385199e-08 -13.78431 0 Loop time of 14.2521 on 1 procs for 716 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7841712888 -13.7843103163 -13.7843103163 Force two-norm initial, final = 0.0528971 9.80179e-11 Force max component initial, final = 0.0504413 4.98247e-11 Final line search alpha, max atom move = 0.5 2.49123e-11 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.921 | 13.921 | 13.921 | 0.0 | 97.68 Neigh | 0.047431 | 0.047431 | 0.047431 | 0.0 | 0.33 Comm | 0.074857 | 0.074857 | 0.074857 | 0.0 | 0.53 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.01 Other | | 0.2077 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137013 ave 137013 max 137013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137013 Ave neighs/atom = 1181.15 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 : 696988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696988 -13.788588 -13.788588 -6.8047113 3.266003 -3.7054837 -19.974653 -13.788588 0 697000 -13.788778 -13.788778 -0.41043211 0.1980104 -0.85388843 -0.5754183 -13.788778 0 697100 -13.788819 -13.788819 0.10162395 0.0069517458 0.057117368 0.24080273 -13.788819 0 697200 -13.78882 -13.78882 0.022974897 0.089678094 -0.044007875 0.023254473 -13.78882 0 697300 -13.78882 -13.78882 -0.031975578 -0.0074629876 -0.05580584 -0.032657906 -13.78882 0 697400 -13.78882 -13.78882 0.0018368181 0.0023631509 0.0021591414 0.00098816189 -13.78882 0 697500 -13.78882 -13.78882 -1.8532542e-05 -2.8848962e-06 8.0085039e-05 -0.00013279777 -13.78882 0 697600 -13.78882 -13.78882 -7.7591951e-05 -1.8153059e-05 -2.6483138e-05 -0.00018813966 -13.78882 0 697700 -13.78882 -13.78882 5.2738484e-08 6.4338606e-08 -5.3685477e-08 1.4756232e-07 -13.78882 0 697800 -13.78882 -13.78882 -7.7404014e-08 -1.0026521e-07 -8.132297e-08 -5.0623862e-08 -13.78882 0 697900 -13.78882 -13.78882 -1.5571989e-10 -1.5595889e-10 -1.9046846e-10 -1.2073232e-10 -13.78882 0 697925 -13.78882 -13.78882 3.6277061e-11 1.0016128e-10 -2.8278923e-10 2.9145914e-10 -13.78882 0 Loop time of 18.8406 on 1 procs for 937 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7885876283 -13.7888199063 -13.7888199063 Force two-norm initial, final = 0.0678803 1.40203e-12 Force max component initial, final = 0.0646737 9.43705e-13 Final line search alpha, max atom move = 1 9.43705e-13 Iterations, force evaluations = 937 1871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.424 | 18.424 | 18.424 | 0.0 | 97.79 Neigh | 0.040778 | 0.040778 | 0.040778 | 0.0 | 0.22 Comm | 0.09808 | 0.09808 | 0.09808 | 0.0 | 0.52 Output | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.00 Modify | 0.0013447 | 0.0013447 | 0.0013447 | 0.0 | 0.01 Other | | 0.2759 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136981 ave 136981 max 136981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136981 Ave neighs/atom = 1180.87 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 : 697925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697925 -13.793908 -13.793908 -8.0317808 4.0115885 -4.6062694 -23.500661 -13.793908 0 698000 -13.794225 -13.794225 -2.4850081 -1.5664775 -3.040745 -2.8478019 -13.794225 0 698100 -13.794234 -13.794234 0.093300601 0.67227613 0.57810826 -0.97048259 -13.794234 0 698200 -13.794236 -13.794236 -0.11347623 -0.18896305 -0.08244017 -0.069025474 -13.794236 0 698300 -13.794236 -13.794236 -0.026026774 -0.0016026218 -0.0063573027 -0.070120397 -13.794236 0 698400 -13.794236 -13.794236 0.0031058538 0.010241152 0.0072224589 -0.0081460499 -13.794236 0 698500 -13.794236 -13.794236 0.0034842344 0.0054453572 0.0043017994 0.00070554649 -13.794236 0 698600 -13.794236 -13.794236 0.0010177633 0.00071678338 0.00067620716 0.0016602994 -13.794236 0 698629 -13.794236 -13.794236 5.4993586e-05 0.00011597173 0.00010689315 -5.7884125e-05 -13.794236 0 Loop time of 14.4253 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7939082312 -13.7942364592 -13.7942364592 Force two-norm initial, final = 0.0800939 1.13347e-06 Force max component initial, final = 0.0760707 3.75252e-07 Final line search alpha, max atom move = 0.5 1.87626e-07 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.048 | 14.048 | 14.048 | 0.0 | 97.38 Neigh | 0.087285 | 0.087285 | 0.087285 | 0.0 | 0.61 Comm | 0.077747 | 0.077747 | 0.077747 | 0.0 | 0.54 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.01 Other | | 0.2111 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137125 ave 137125 max 137125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137125 Ave neighs/atom = 1182.11 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 : 698629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698629 -13.799869 -13.799869 -8.7977283 4.6923742 -5.4332104 -25.652349 -13.799869 0 698700 -13.800252 -13.800252 0.39877141 0.61380847 0.0093120451 0.57319371 -13.800252 0 698800 -13.800262 -13.800262 -0.18607537 -0.62386848 -0.048464022 0.11410639 -13.800262 0 698900 -13.800265 -13.800265 -0.11673948 -0.35732928 0.15224936 -0.14513852 -13.800265 0 699000 -13.800269 -13.800269 -0.20953336 -0.34976336 -0.19674983 -0.082086897 -13.800269 0 699100 -13.800269 -13.800269 0.00051522437 -0.031070308 0.0069263182 0.025689663 -13.800269 0 699200 -13.800269 -13.800269 0.0044405088 0.0052650345 0.0076300332 0.00042645876 -13.800269 0 699300 -13.800269 -13.800269 -0.0053879365 -0.0023315786 -0.0067992107 -0.0070330201 -13.800269 0 699400 -13.800269 -13.800269 0.0047722404 0.0091244343 0.00066453656 0.0045277504 -13.800269 0 699500 -13.800269 -13.800269 -0.00036111867 -9.7659147e-05 0.00049257608 -0.0014782729 -13.800269 0 699600 -13.800269 -13.800269 -0.0002082259 -0.00034278598 -6.4876878e-05 -0.00021701486 -13.800269 0 699700 -13.800269 -13.800269 -1.6740436e-05 -2.6381398e-05 -6.9240722e-06 -1.6915837e-05 -13.800269 0 699800 -13.800269 -13.800269 7.7815019e-06 -8.8212921e-06 2.7462723e-05 4.7030746e-06 -13.800269 0 699806 -13.800269 -13.800269 -2.4513927e-05 -2.1029184e-05 -2.6457046e-05 -2.605555e-05 -13.800269 0 Loop time of 23.5444 on 1 procs for 1177 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7998689891 -13.8002689257 -13.8002689257 Force two-norm initial, final = 0.0878549 1.38386e-07 Force max component initial, final = 0.0830109 8.55933e-08 Final line search alpha, max atom move = 1 8.55933e-08 Iterations, force evaluations = 1177 2351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.005 | 23.005 | 23.005 | 0.0 | 97.71 Neigh | 0.068329 | 0.068329 | 0.068329 | 0.0 | 0.29 Comm | 0.12403 | 0.12403 | 0.12403 | 0.0 | 0.53 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.00 Modify | 0.0015657 | 0.0015657 | 0.0015657 | 0.0 | 0.01 Other | | 0.3454 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137149 ave 137149 max 137149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137149 Ave neighs/atom = 1182.32 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699806 -13.805985 -13.805985 -8.8190516 5.3185542 -6.089218 -25.686491 -13.805985 0 699900 -13.806391 -13.806391 -0.046322611 0.0056785816 -0.04638476 -0.098261656 -13.806391 0 700000 -13.806393 -13.806393 -0.09441223 -0.00049518215 -0.084123025 -0.19861848 -13.806393 0 700100 -13.806393 -13.806393 -0.01546716 -0.0011587501 -0.037209792 -0.0080329377 -13.806393 0 700200 -13.806393 -13.806393 -0.0022252415 -0.0067498315 0.0071642897 -0.0070901826 -13.806393 0 700300 -13.806393 -13.806393 -0.00011840463 -1.8088646e-06 0.00037015107 -0.00072355611 -13.806393 0 700400 -13.806393 -13.806393 -1.9256496e-05 -6.8124718e-05 0.00011809687 -0.00010774164 -13.806393 0 700500 -13.806393 -13.806393 -2.4389941e-07 4.8378921e-07 6.5607026e-07 -1.8715577e-06 -13.806393 0 700512 -13.806393 -13.806393 3.056409e-10 8.3592511e-09 2.5334892e-09 -9.9758175e-09 -13.806393 0 Loop time of 14.1798 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8059846612 -13.8063927697 -13.8063927697 Force two-norm initial, final = 0.0887855 1.47251e-09 Force max component initial, final = 0.0830947 3.54113e-10 Final line search alpha, max atom move = 0.5 1.77057e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.837 | 13.837 | 13.837 | 0.0 | 97.58 Neigh | 0.056764 | 0.056764 | 0.056764 | 0.0 | 0.40 Comm | 0.075703 | 0.075703 | 0.075703 | 0.0 | 0.53 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.00 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.01 Other | | 0.2087 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137341 ave 137341 max 137341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137341 Ave neighs/atom = 1183.97 Neighbor list builds = 26 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700512 -13.811451 -13.811451 -7.7261807 5.8380338 -6.4734766 -22.543099 -13.811451 0 700600 -13.811761 -13.811761 0.16025 0.26207689 -0.32339402 0.54206711 -13.811761 0 700700 -13.811764 -13.811764 -0.089520827 -0.21378607 -0.17874873 0.12397232 -13.811764 0 700800 -13.811765 -13.811765 -0.065509155 0.014109075 -0.39097273 0.18033619 -13.811765 0 700900 -13.811767 -13.811767 0.0024179678 0.0097230848 0.007571183 -0.010040364 -13.811767 0 701000 -13.811767 -13.811767 -0.00042100687 -0.00093664337 0.00084023944 -0.0011666167 -13.811767 0 701100 -13.811767 -13.811767 -2.7843273e-05 -6.3861855e-05 -9.4572958e-05 7.4904995e-05 -13.811767 0 701180 -13.811767 -13.811767 4.8814109e-07 4.9918551e-06 -1.6401866e-05 1.2874434e-05 -13.811767 0 Loop time of 13.5025 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8114509056 -13.811767471 -13.811767471 Force two-norm initial, final = 0.0796181 1.08035e-07 Force max component initial, final = 0.072903 5.30348e-08 Final line search alpha, max atom move = 0.5 2.65174e-08 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.163 | 13.163 | 13.163 | 0.0 | 97.49 Neigh | 0.066185 | 0.066185 | 0.066185 | 0.0 | 0.49 Comm | 0.072697 | 0.072697 | 0.072697 | 0.0 | 0.54 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.01 Other | | 0.199 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137326 ave 137326 max 137326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137326 Ave neighs/atom = 1183.84 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 : 701180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701180 -13.815119 -13.815119 -5.0468146 6.1595993 -6.3735698 -14.926473 -13.815119 0 701200 -13.815241 -13.815241 0.19686827 0.086538577 0.1327471 0.37131914 -13.815241 0 701300 -13.815258 -13.815258 -0.0025324752 0.0068078592 -0.013842589 -0.00056269595 -13.815258 0 701400 -13.815258 -13.815258 0.0079251873 0.01129913 0.017239614 -0.0047631821 -13.815258 0 701500 -13.815258 -13.815258 -0.00038394439 6.7821355e-05 -0.00063424014 -0.0005854144 -13.815258 0 701538 -13.815258 -13.815258 -3.097428e-07 -2.8983459e-05 -3.0409563e-05 5.8463794e-05 -13.815258 0 Loop time of 7.20424 on 1 procs for 358 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8151190709 -13.81525844 -13.81525844 Force two-norm initial, final = 0.0570249 5.33135e-07 Force max component initial, final = 0.0482584 1.89028e-07 Final line search alpha, max atom move = 0.5 9.4514e-08 Iterations, force evaluations = 358 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0369 | 7.0369 | 7.0369 | 0.0 | 97.68 Neigh | 0.022793 | 0.022793 | 0.022793 | 0.0 | 0.32 Comm | 0.037968 | 0.037968 | 0.037968 | 0.0 | 0.53 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.01 Other | | 0.1059 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137350 ave 137350 max 137350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137350 Ave neighs/atom = 1184.05 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 : 701538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701538 -13.815719 -13.815719 -0.58312259 6.1904448 -5.6615663 -2.2782463 -13.815719 0 701600 -13.815725 -13.815725 -0.070193814 -0.065730122 0.056217963 -0.20106928 -13.815725 0 701700 -13.815725 -13.815725 -0.012683656 -0.018807967 -0.013233903 -0.0060090987 -13.815725 0 701800 -13.815725 -13.815725 0.00049666666 0.00058415 -0.0025412568 0.0034471068 -13.815725 0 701900 -13.815725 -13.815725 -0.00087263925 -0.0002045032 -0.0016933353 -0.00072007926 -13.815725 0 702000 -13.815725 -13.815725 -6.5703296e-07 -6.7527818e-06 3.3560552e-06 1.4256277e-06 -13.815725 0 702100 -13.815725 -13.815725 -1.211015e-10 -4.4697652e-10 -6.1520512e-09 6.2357232e-09 -13.815725 0 702110 -13.815725 -13.815725 8.9079243e-09 1.4289014e-08 -1.0908284e-09 1.3525587e-08 -13.815725 0 Loop time of 11.4306 on 1 procs for 572 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8157189538 -13.8157248588 -13.8157248588 Force two-norm initial, final = 0.0281432 8.10035e-11 Force max component initial, final = 0.0200108 4.61819e-11 Final line search alpha, max atom move = 1 4.61819e-11 Iterations, force evaluations = 572 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.201 | 11.201 | 11.201 | 0.0 | 97.99 Neigh | 0.0037501 | 0.0037501 | 0.0037501 | 0.0 | 0.03 Comm | 0.058362 | 0.058362 | 0.058362 | 0.0 | 0.51 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.01 Other | | 0.1668 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137318 ave 137318 max 137318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137318 Ave neighs/atom = 1183.78 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 : 702110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702110 -13.812467 -13.812467 4.980533 5.5507527 -4.3605443 13.75139 -13.812467 0 702200 -13.812575 -13.812575 0.030655878 0.015056243 -0.066555804 0.14346719 -13.812575 0 702300 -13.812576 -13.812576 0.059203077 0.052686037 0.10647443 0.018448768 -13.812576 0 702400 -13.812576 -13.812576 0.0042702498 0.0052230738 0.0058195193 0.0017681564 -13.812576 0 702500 -13.812576 -13.812576 0.0051464866 -0.0027641198 0.0076777556 0.010525824 -13.812576 0 702562 -13.812576 -13.812576 -0.00015335609 0.00042199343 -0.0017265013 0.00084443957 -13.812576 0 Loop time of 9.0274 on 1 procs for 452 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8124671179 -13.8125758916 -13.8125758916 Force two-norm initial, final = 0.0508481 6.38228e-06 Force max component initial, final = 0.0444509 5.58225e-06 Final line search alpha, max atom move = 1 5.58225e-06 Iterations, force evaluations = 452 903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8218 | 8.8218 | 8.8218 | 0.0 | 97.72 Neigh | 0.023906 | 0.023906 | 0.023906 | 0.0 | 0.26 Comm | 0.047407 | 0.047407 | 0.047407 | 0.0 | 0.53 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.01 Other | | 0.1335 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137342 ave 137342 max 137342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137342 Ave neighs/atom = 1183.98 Neighbor list builds = 12 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702562 -13.805694 -13.805694 10.490832 4.3173191 -2.6933829 29.848559 -13.805694 0 702600 -13.80614 -13.80614 -0.50352739 -1.3126652 1.7538422 -1.9517591 -13.80614 0 702700 -13.806168 -13.806168 -0.12588821 -0.078390278 -0.4432083 0.14393393 -13.806168 0 702800 -13.806169 -13.806169 -0.025257747 -0.12946425 0.053552588 0.00013842305 -13.806169 0 702900 -13.806169 -13.806169 0.0936978 0.045361927 0.19367739 0.042054082 -13.806169 0 703000 -13.80617 -13.80617 0.0050714858 0.024727306 -0.021026982 0.011514133 -13.80617 0 703100 -13.80617 -13.80617 0.00098633972 0.0097005557 0.00068240713 -0.0074239436 -13.80617 0 703200 -13.80617 -13.80617 0.022065523 0.035674794 0.010483446 0.020038329 -13.80617 0 703300 -13.80617 -13.80617 -0.0040752523 -0.0043458485 -0.0065704136 -0.0013094949 -13.80617 0 703400 -13.80617 -13.80617 0.00019526299 0.00064437193 -0.0001608978 0.00010231483 -13.80617 0 703500 -13.80617 -13.80617 -4.3107375e-05 -0.00014220057 -2.9016266e-05 4.1894712e-05 -13.80617 0 703600 -13.80617 -13.80617 -8.5177525e-07 -1.5921123e-05 1.9360744e-05 -5.994947e-06 -13.80617 0 703619 -13.80617 -13.80617 -6.3239279e-10 -1.6832536e-07 -3.4163367e-07 5.0806186e-07 -13.80617 0 Loop time of 21.3198 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8056936152 -13.8061698462 -13.8061698462 Force two-norm initial, final = 0.0999756 2.73122e-08 Force max component initial, final = 0.0964993 5.75926e-09 Final line search alpha, max atom move = 0.5 2.87963e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.852 | 20.852 | 20.852 | 0.0 | 97.80 Neigh | 0.044962 | 0.044962 | 0.044962 | 0.0 | 0.21 Comm | 0.11066 | 0.11066 | 0.11066 | 0.0 | 0.52 Output | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.00 Modify | 0.0014396 | 0.0014396 | 0.0014396 | 0.0 | 0.01 Other | | 0.3107 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137374 ave 137374 max 137374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137374 Ave neighs/atom = 1184.26 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 : 703619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703619 -13.796704 -13.796704 14.468089 2.5918269 -1.1191845 41.931624 -13.796704 0 703700 -13.797582 -13.797582 -0.12765062 0.013117314 0.24030357 -0.63637275 -13.797582 0 703800 -13.797596 -13.797596 0.16491634 0.23988972 0.08428956 0.17056975 -13.797596 0 703900 -13.797596 -13.797596 0.00074253812 -0.0075021763 0.0083367854 0.0013930052 -13.797596 0 704000 -13.797596 -13.797596 -0.0054981472 -0.0087799586 0.00053976618 -0.0082542491 -13.797596 0 704100 -13.797596 -13.797596 -0.00019325722 -0.0045468273 0.004676095 -0.00070903935 -13.797596 0 704200 -13.797596 -13.797596 0.00029594857 -0.00035183542 0.00074313364 0.00049654751 -13.797596 0 704300 -13.797596 -13.797596 -0.00063121506 -0.0010407181 -0.00021008247 -0.00064284465 -13.797596 0 704400 -13.797596 -13.797596 6.3650539e-05 2.4487007e-05 0.00010862425 5.784036e-05 -13.797596 0 704500 -13.797596 -13.797596 -1.5328276e-05 -7.1086963e-05 0.00011984644 -9.4744307e-05 -13.797596 0 704600 -13.797596 -13.797596 -6.3070167e-05 -2.8734269e-05 -5.1081967e-05 -0.00010939427 -13.797596 0 704676 -13.797596 -13.797596 -2.5192342e-08 7.6818473e-08 -2.195511e-07 6.7155605e-08 -13.797596 0 Loop time of 21.1415 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7967039752 -13.797596084 -13.797596084 Force two-norm initial, final = 0.138825 4.18604e-08 Force max component initial, final = 0.135607 8.604e-09 Final line search alpha, max atom move = 0.5 4.302e-09 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.622 | 20.622 | 20.622 | 0.0 | 97.54 Neigh | 0.096149 | 0.096149 | 0.096149 | 0.0 | 0.45 Comm | 0.1126 | 0.1126 | 0.1126 | 0.0 | 0.53 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.00 Modify | 0.0014942 | 0.0014942 | 0.0014942 | 0.0 | 0.01 Other | | 0.3089 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137334 ave 137334 max 137334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137334 Ave neighs/atom = 1183.91 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 : 704676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704676 -13.786948 -13.786948 16.433198 0.85515027 -0.014738853 48.459184 -13.786948 0 704700 -13.787989 -13.787989 0.17952839 1.0307229 0.1055074 -0.59764515 -13.787989 0 704800 -13.788086 -13.788086 -0.39353399 -0.94044047 -0.7657868 0.52562531 -13.788086 0 704900 -13.788088 -13.788088 -0.05234117 -0.071213759 -0.023062433 -0.062747317 -13.788088 0 705000 -13.788089 -13.788089 -0.12592579 -0.09103242 -0.20087382 -0.085871112 -13.788089 0 705100 -13.788089 -13.788089 0.0026214905 0.0034805457 0.008738996 -0.0043550701 -13.788089 0 705200 -13.788089 -13.788089 0.0085245619 -0.0030589007 0.010035624 0.018596963 -13.788089 0 705300 -13.788089 -13.788089 0.00073797344 -5.6165225e-05 0.0006899629 0.0015801227 -13.788089 0 705400 -13.788089 -13.788089 0.00011782618 0.00027877406 4.4583599e-05 3.0120896e-05 -13.788089 0 705445 -13.788089 -13.788089 -0.0010449336 -0.00045399721 -0.0010824887 -0.0015983148 -13.788089 0 Loop time of 15.4333 on 1 procs for 769 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7869479387 -13.7880891364 -13.7880891364 Force two-norm initial, final = 0.160085 6.42092e-06 Force max component initial, final = 0.156787 5.17084e-06 Final line search alpha, max atom move = 1 5.17084e-06 Iterations, force evaluations = 769 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.051 | 15.051 | 15.051 | 0.0 | 97.52 Neigh | 0.06993 | 0.06993 | 0.06993 | 0.0 | 0.45 Comm | 0.083268 | 0.083268 | 0.083268 | 0.0 | 0.54 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.01 Other | | 0.228 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137214 ave 137214 max 137214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137214 Ave neighs/atom = 1182.88 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 : 705445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705445 -13.77744 -13.77744 16.577172 -0.68610884 0.6511591 49.766465 -13.77744 0 705500 -13.778568 -13.778568 0.047185736 0.23008842 -0.085953734 -0.002577475 -13.778568 0 705600 -13.778612 -13.778612 -0.64310894 -0.66760243 -0.41816758 -0.84355681 -13.778612 0 705700 -13.778614 -13.778614 -0.091240515 -0.15528952 -0.049210043 -0.069221984 -13.778614 0 705800 -13.778614 -13.778614 0.0060663122 0.0062168454 0.0060638766 0.0059182145 -13.778614 0 705900 -13.778614 -13.778614 -0.017162879 0.013103692 -0.030381987 -0.034210342 -13.778614 0 706000 -13.778614 -13.778614 -0.00086340452 -0.00015623112 -0.0015631242 -0.00087085828 -13.778614 0 706100 -13.778614 -13.778614 -0.00045029372 -0.00079310658 0.00010725615 -0.00066503072 -13.778614 0 706200 -13.778614 -13.778614 -3.4500305e-05 -4.9460416e-05 -1.5201294e-05 -3.8839203e-05 -13.778614 0 706300 -13.778614 -13.778614 -5.8513362e-07 -2.1729782e-06 -1.9236284e-06 2.3412057e-06 -13.778614 0 706400 -13.778614 -13.778614 7.0413803e-09 3.6511279e-08 -1.3592901e-08 -1.7942367e-09 -13.778614 0 706500 -13.778614 -13.778614 -7.6480084e-10 -1.5796372e-09 -7.0751306e-09 6.3603652e-09 -13.778614 0 706517 -13.778614 -13.778614 6.4462304e-10 6.527141e-10 7.57519e-10 5.2363601e-10 -13.778614 0 Loop time of 21.465 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 = -13.7774404085 -13.7786143435 -13.7786143435 Force two-norm initial, final = 0.164399 4.86057e-12 Force max component initial, final = 0.161099 2.45335e-12 Final line search alpha, max atom move = 1 2.45335e-12 Iterations, force evaluations = 1072 2141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.946 | 20.946 | 20.946 | 0.0 | 97.58 Neigh | 0.085063 | 0.085063 | 0.085063 | 0.0 | 0.40 Comm | 0.11527 | 0.11527 | 0.11527 | 0.0 | 0.54 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.00 Modify | 0.0014696 | 0.0014696 | 0.0014696 | 0.0 | 0.01 Other | | 0.3172 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137072 ave 137072 max 137072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137072 Ave neighs/atom = 1181.66 Neighbor list builds = 37 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 : 706517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706517 -13.76872 -13.76872 15.571717 -1.7392841 0.95434414 47.500092 -13.76872 0 706600 -13.769765 -13.769765 -0.52849335 2.009952 -2.1198449 -1.4755871 -13.769765 0 706700 -13.769776 -13.769776 0.15027824 -0.26439451 0.29007672 0.42515253 -13.769776 0 706800 -13.769776 -13.769776 -0.016018185 -0.15286712 0.041757659 0.063054908 -13.769776 0 706900 -13.769776 -13.769776 0.006891497 -0.015416139 0.014871016 0.021219614 -13.769776 0 707000 -13.769776 -13.769776 -0.00061869705 -0.00058346349 -0.0066946577 0.00542203 -13.769776 0 707100 -13.769776 -13.769776 -3.2807258e-05 1.5931726e-05 -9.5363434e-05 -1.8990067e-05 -13.769776 0 707200 -13.769776 -13.769776 7.1139921e-07 6.788729e-07 9.4117639e-07 5.1414834e-07 -13.769776 0 707227 -13.769776 -13.769776 1.8719311e-09 -4.237411e-09 9.356523e-09 4.9668123e-10 -13.769776 0 Loop time of 14.2379 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7687200333 -13.7697760854 -13.7697760854 Force two-norm initial, final = 0.157011 1.28074e-09 Force max component initial, final = 0.153846 2.90532e-10 Final line search alpha, max atom move = 0.5 1.45266e-10 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.873 | 13.873 | 13.873 | 0.0 | 97.43 Neigh | 0.076591 | 0.076591 | 0.076591 | 0.0 | 0.54 Comm | 0.077506 | 0.077506 | 0.077506 | 0.0 | 0.54 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.01 Other | | 0.2099 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137052 ave 137052 max 137052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137052 Ave neighs/atom = 1181.48 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 : 707227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707227 -13.767257 -13.767257 4.0344709 0.95311755 -1.2451578 12.395453 -13.767257 0 707300 -13.767335 -13.767335 0.028157725 0.036546303 0.020646398 0.027280474 -13.767335 0 707400 -13.767336 -13.767336 -0.071695942 -0.10067977 -0.0068844515 -0.1075236 -13.767336 0 707500 -13.767336 -13.767336 -0.04755012 -0.026200976 -0.088449426 -0.027999957 -13.767336 0 707600 -13.767336 -13.767336 -0.0028678691 -0.0080053764 0.00053312308 -0.001131354 -13.767336 0 707700 -13.767336 -13.767336 0.0058090799 0.0032343373 0.00874893 0.0054439724 -13.767336 0 707800 -13.767336 -13.767336 0.00027988135 0.0022178358 0.00033246066 -0.0017106525 -13.767336 0 707900 -13.767336 -13.767336 -0.00049167897 -0.00061983614 -0.00031051284 -0.00054468792 -13.767336 0 708000 -13.767336 -13.767336 6.4925886e-05 4.9685493e-05 5.1106346e-05 9.3985819e-05 -13.767336 0 708100 -13.767336 -13.767336 1.2301742e-05 1.7878333e-05 1.7893657e-05 1.1332348e-06 -13.767336 0 708200 -13.767336 -13.767336 8.6654524e-07 6.3800037e-06 5.9918377e-06 -9.7722056e-06 -13.767336 0 708282 -13.767336 -13.767336 3.1682136e-07 5.4292883e-07 5.5638884e-07 -1.4885359e-07 -13.767336 0 Loop time of 20.9837 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.767257158 -13.7673356086 -13.7673356086 Force two-norm initial, final = 0.0412526 3.91793e-09 Force max component initial, final = 0.0401682 1.80331e-09 Final line search alpha, max atom move = 0.5 9.01655e-10 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.53 | 20.53 | 20.53 | 0.0 | 97.84 Neigh | 0.038304 | 0.038304 | 0.038304 | 0.0 | 0.18 Comm | 0.10918 | 0.10918 | 0.10918 | 0.0 | 0.52 Output | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.00 Modify | 0.0014322 | 0.0014322 | 0.0014322 | 0.0 | 0.01 Other | | 0.3041 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137020 ave 137020 max 137020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137020 Ave neighs/atom = 1181.21 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 : 708282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708282 -13.758557 -13.758557 14.056145 -2.1570217 0.74311962 43.582338 -13.758557 0 708300 -13.759328 -13.759328 -0.8318257 -1.0263875 -0.96488422 -0.50420538 -13.759328 0 708400 -13.759434 -13.759434 0.11297465 -0.076458225 0.16249531 0.25288686 -13.759434 0 708500 -13.759436 -13.759436 0.048744022 -0.046559689 0.12871279 0.064078963 -13.759436 0 708600 -13.759437 -13.759437 0.1126182 0.0086555353 0.32589946 0.003299607 -13.759437 0 708700 -13.759438 -13.759438 -0.0067000554 -0.012399745 0.0013886899 -0.0090891106 -13.759438 0 708800 -13.759438 -13.759438 -0.0077451711 -0.0096285852 -0.019004466 0.0053975383 -13.759438 0 708900 -13.759438 -13.759438 0.00031283996 -0.001354377 0.00096434046 0.0013285565 -13.759438 0 708991 -13.759438 -13.759438 0.00017362838 9.4050995e-05 0.00013905027 0.00028778389 -13.759438 0 Loop time of 14.2425 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.758557166 -13.7594376672 -13.7594376672 Force two-norm initial, final = 0.14413 1.08132e-06 Force max component initial, final = 0.141252 9.32703e-07 Final line search alpha, max atom move = 1 9.32703e-07 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.883 | 13.883 | 13.883 | 0.0 | 97.47 Neigh | 0.073718 | 0.073718 | 0.073718 | 0.0 | 0.52 Comm | 0.076792 | 0.076792 | 0.076792 | 0.0 | 0.54 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.01 Other | | 0.208 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136957 ave 136957 max 136957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136957 Ave neighs/atom = 1180.66 Neighbor list builds = 33 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708991 -13.752007 -13.752007 12.086238 -2.3597392 0.73523317 37.883221 -13.752007 0 709000 -13.75246 -13.75246 4.0212825 6.8845381 6.4304684 -1.2511589 -13.75246 0 709100 -13.752667 -13.752667 -0.073564288 -0.52633917 0.016294325 0.28935198 -13.752667 0 709200 -13.752669 -13.752669 -0.1382141 -0.35075471 -0.21615571 0.15226812 -13.752669 0 709300 -13.752671 -13.752671 0.34707147 0.36400506 0.45763307 0.21957627 -13.752671 0 709400 -13.752673 -13.752673 -0.071056513 -0.06925653 -0.078103514 -0.065809497 -13.752673 0 709500 -13.752673 -13.752673 0.0032226994 0.0034270076 0.0040681239 0.0021729666 -13.752673 0 709600 -13.752673 -13.752673 -0.00017155468 -0.00010095177 -0.00016711193 -0.00024660032 -13.752673 0 709700 -13.752673 -13.752673 -5.291709e-08 2.7635116e-07 -1.9537613e-06 1.5186589e-06 -13.752673 0 709707 -13.752673 -13.752673 2.8916197e-07 2.3728572e-07 2.9752911e-07 3.326711e-07 -13.752673 0 Loop time of 14.3885 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7520073831 -13.752673366 -13.752673366 Force two-norm initial, final = 0.125369 8.52639e-09 Force max component initial, final = 0.122842 2.14974e-09 Final line search alpha, max atom move = 0.5 1.07487e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.044 | 14.044 | 14.044 | 0.0 | 97.60 Neigh | 0.059455 | 0.059455 | 0.059455 | 0.0 | 0.41 Comm | 0.075535 | 0.075535 | 0.075535 | 0.0 | 0.52 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.00 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.01 Other | | 0.2087 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136933 ave 136933 max 136933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136933 Ave neighs/atom = 1180.46 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 : 709707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709707 -13.74658 -13.74658 10.056387 -2.2963786 0.68194064 31.783598 -13.74658 0 709800 -13.74705 -13.74705 0.038005635 0.054280448 0.028199273 0.031537184 -13.74705 0 709900 -13.747052 -13.747052 -0.0086203655 0.0082126171 -0.021514312 -0.012559401 -13.747052 0 710000 -13.747052 -13.747052 -0.010774496 -0.009729736 -0.0067222685 -0.015871484 -13.747052 0 710100 -13.747052 -13.747052 0.0064854606 0.012535194 0.0081990292 -0.0012778417 -13.747052 0 710200 -13.747052 -13.747052 0.0088523976 0.003392946 0.0055921112 0.017572136 -13.747052 0 710300 -13.747052 -13.747052 -0.0011795758 -0.0058005223 -0.0023770532 0.0046388481 -13.747052 0 710400 -13.747052 -13.747052 -0.0033053135 -0.0023906269 -0.0032060832 -0.0043192304 -13.747052 0 710500 -13.747052 -13.747052 0.00024346362 0.00058738201 0.00063278338 -0.00048977452 -13.747052 0 710600 -13.747052 -13.747052 -0.00025679107 -0.00039694155 -0.00064541464 0.00027198297 -13.747052 0 710700 -13.747052 -13.747052 -2.5119643e-05 7.9375011e-05 0.00031845825 -0.0004731922 -13.747052 0 710800 -13.747052 -13.747052 0.00052677807 -2.9528817e-06 -4.3478892e-07 0.0015837219 -13.747052 0 710900 -13.747052 -13.747052 1.1481949e-05 0.00010034916 6.4080481e-05 -0.00012998379 -13.747052 0 711000 -13.747052 -13.747052 -3.0528163e-07 -4.3440777e-07 -5.4514989e-07 6.371276e-08 -13.747052 0 711100 -13.747052 -13.747052 8.3649138e-08 1.4064165e-07 1.1438472e-07 -4.0789544e-09 -13.747052 0 711119 -13.747052 -13.747052 3.8232849e-10 1.598037e-08 -2.7950198e-08 1.3116814e-08 -13.747052 0 Loop time of 28.2705 on 1 procs for 1412 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7465796814 -13.747051752 -13.747051752 Force two-norm initial, final = 0.105257 1.4102e-10 Force max component initial, final = 0.103109 9.07043e-11 Final line search alpha, max atom move = 0.5 4.53521e-11 Iterations, force evaluations = 1412 2820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.655 | 27.655 | 27.655 | 0.0 | 97.82 Neigh | 0.05828 | 0.05828 | 0.05828 | 0.0 | 0.21 Comm | 0.14529 | 0.14529 | 0.14529 | 0.0 | 0.51 Output | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.00 Modify | 0.0020144 | 0.0020144 | 0.0020144 | 0.0 | 0.01 Other | | 0.4093 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136829 ave 136829 max 136829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136829 Ave neighs/atom = 1179.56 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 : 711119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711119 -13.742232 -13.742232 8.0214639 -2.0798683 0.56377446 25.580485 -13.742232 0 711200 -13.742539 -13.742539 -0.3385618 -0.249 -0.53016524 -0.23652015 -13.742539 0 711300 -13.742542 -13.742542 0.0033105963 -0.0039285086 0.017010243 -0.0031499451 -13.742542 0 711400 -13.742542 -13.742542 0.0018400711 -0.0037528804 -0.0035090622 0.012782156 -13.742542 0 711500 -13.742542 -13.742542 0.00072537532 0.00063164863 -0.00071794788 0.0022624252 -13.742542 0 711600 -13.742542 -13.742542 0.0001839747 0.00025441816 0.00039000407 -9.2498122e-05 -13.742542 0 711700 -13.742542 -13.742542 -4.4366951e-05 -1.3477265e-05 -3.8008943e-05 -8.1614646e-05 -13.742542 0 711800 -13.742542 -13.742542 -1.1195489e-06 -2.6128105e-06 -2.740398e-06 1.9945619e-06 -13.742542 0 711900 -13.742542 -13.742542 -1.6560757e-08 -2.4051791e-08 -4.1119114e-09 -2.151857e-08 -13.742542 0 711974 -13.742542 -13.742542 6.7800626e-10 5.8875593e-10 6.2044139e-10 8.2482145e-10 -13.742542 0 Loop time of 17.008 on 1 procs for 855 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7422319749 -13.7425418552 -13.7425418552 Force two-norm initial, final = 0.0847805 4.7934e-12 Force max component initial, final = 0.0830174 2.67683e-12 Final line search alpha, max atom move = 1 2.67683e-12 Iterations, force evaluations = 855 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.638 | 16.638 | 16.638 | 0.0 | 97.82 Neigh | 0.032501 | 0.032501 | 0.032501 | 0.0 | 0.19 Comm | 0.087438 | 0.087438 | 0.087438 | 0.0 | 0.51 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0011997 | 0.0011997 | 0.0011997 | 0.0 | 0.01 Other | | 0.2487 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136845 ave 136845 max 136845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136845 Ave neighs/atom = 1179.7 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 : 711974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711974 -13.738917 -13.738917 6.0689099 -1.7289083 0.42963203 19.506006 -13.738917 0 712000 -13.73908 -13.73908 -1.7875277 -2.8223519 -1.5858357 -0.95439554 -13.73908 0 712100 -13.7391 -13.7391 0.041195926 0.071437125 0.047998163 0.0041524899 -13.7391 0 712200 -13.7391 -13.7391 0.0050567913 0.0089528498 -0.01186418 0.018081704 -13.7391 0 712300 -13.7391 -13.7391 -1.5590114e-05 0.0028672462 -4.2143489e-05 -0.0028718731 -13.7391 0 712400 -13.7391 -13.7391 0.00061630278 0.00077719528 0.00021060416 0.0008611089 -13.7391 0 712500 -13.7391 -13.7391 -2.7497839e-07 2.1376214e-07 5.3942761e-08 -1.0926401e-06 -13.7391 0 712600 -13.7391 -13.7391 1.2798221e-09 6.2125426e-10 9.3420443e-10 2.2840076e-09 -13.7391 0 712641 -13.7391 -13.7391 -1.1123955e-09 -8.0990282e-10 -1.2446474e-09 -1.2826361e-09 -13.7391 0 Loop time of 13.2277 on 1 procs for 667 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7389169175 -13.7390999781 -13.7390999781 Force two-norm initial, final = 0.0646934 6.39823e-12 Force max component initial, final = 0.0633236 4.16391e-12 Final line search alpha, max atom move = 1 4.16391e-12 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.921 | 12.921 | 12.921 | 0.0 | 97.68 Neigh | 0.045699 | 0.045699 | 0.045699 | 0.0 | 0.35 Comm | 0.06865 | 0.06865 | 0.06865 | 0.0 | 0.52 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.01 Other | | 0.1913 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136765 ave 136765 max 136765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136765 Ave neighs/atom = 1179.01 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 : 712641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712641 -13.736593 -13.736593 4.2196831 -1.2823795 0.30485576 13.636573 -13.736593 0 712700 -13.736677 -13.736677 -0.74384831 -0.69258156 -0.69154223 -0.84742113 -13.736677 0 712800 -13.736682 -13.736682 0.13978546 0.31282454 0.27700709 -0.17047525 -13.736682 0 712900 -13.736684 -13.736684 0.027053618 0.060736063 -0.033520942 0.053945732 -13.736684 0 713000 -13.736684 -13.736684 -0.065642224 -0.07279881 -0.075252301 -0.04887556 -13.736684 0 713100 -13.736684 -13.736684 -0.0083675621 -0.018960943 -0.0084487429 0.0023069997 -13.736684 0 713200 -13.736684 -13.736684 -0.00039795524 5.7600587e-06 -0.00013319275 -0.001066433 -13.736684 0 713300 -13.736684 -13.736684 0.00016608058 0.00019983601 0.00013375153 0.00016465421 -13.736684 0 713362 -13.736684 -13.736684 7.42343e-08 -1.5251507e-06 8.8868377e-06 -7.1389841e-06 -13.736684 0 Loop time of 14.4785 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7365931514 -13.7366841019 -13.7366841019 Force two-norm initial, final = 0.0452522 6.62041e-08 Force max component initial, final = 0.0442801 2.88615e-08 Final line search alpha, max atom move = 0.5 1.44308e-08 Iterations, force evaluations = 721 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.166 | 14.166 | 14.166 | 0.0 | 97.84 Neigh | 0.026243 | 0.026243 | 0.026243 | 0.0 | 0.18 Comm | 0.074851 | 0.074851 | 0.074851 | 0.0 | 0.52 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.01 Other | | 0.2105 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136725 ave 136725 max 136725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136725 Ave neighs/atom = 1178.66 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 : 713362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713362 -13.735231 -13.735231 2.4625915 -0.76034413 0.17650556 7.9716129 -13.735231 0 713400 -13.735261 -13.735261 0.099501369 0.053212085 0.14747867 0.09781335 -13.735261 0 713500 -13.735262 -13.735262 -0.014104132 -0.034764129 -0.016444386 0.0088961189 -13.735262 0 713600 -13.735262 -13.735262 0.024969695 0.02310153 0.01059919 0.041208367 -13.735262 0 713700 -13.735263 -13.735263 -0.020047168 0.0038555438 -0.047936368 -0.016060679 -13.735263 0 713800 -13.735263 -13.735263 -0.0012133292 -9.9879053e-05 -0.00063070533 -0.0029094031 -13.735263 0 713900 -13.735263 -13.735263 -0.00080925315 -0.00036859429 0.00049636068 -0.0025555258 -13.735263 0 714000 -13.735263 -13.735263 -2.0757244e-05 -4.5457481e-05 2.5929636e-05 -4.2743886e-05 -13.735263 0 714068 -13.735263 -13.735263 4.5896619e-09 -1.5907909e-06 1.560741e-06 4.3818847e-08 -13.735263 0 Loop time of 14.1377 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7352309192 -13.7352625304 -13.7352625304 Force two-norm initial, final = 0.026458 2.7542e-08 Force max component initial, final = 0.0258896 5.16702e-09 Final line search alpha, max atom move = 0.5 2.58351e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.845 | 13.845 | 13.845 | 0.0 | 97.93 Neigh | 0.013701 | 0.013701 | 0.013701 | 0.0 | 0.10 Comm | 0.073025 | 0.073025 | 0.073025 | 0.0 | 0.52 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.01 Other | | 0.2051 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136733 ave 136733 max 136733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136733 Ave neighs/atom = 1178.73 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714068 -13.73481 -13.73481 0.77264903 -0.22096127 0.035531147 2.5033772 -13.73481 0 714100 -13.734813 -13.734813 -0.0020667287 -0.0099133614 -0.018254098 0.021967274 -13.734813 0 714200 -13.734813 -13.734813 -0.013679435 -0.011742951 -0.00058412259 -0.028711231 -13.734813 0 714300 -13.734813 -13.734813 -0.0068672202 -0.015644455 -0.0077006315 0.0027434262 -13.734813 0 714400 -13.734813 -13.734813 0.0051781284 0.00028921351 0.0031175213 0.012127651 -13.734813 0 714486 -13.734813 -13.734813 0.0010957669 0.001875207 0.00028069463 0.0011313991 -13.734813 0 Loop time of 8.21275 on 1 procs for 418 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7348096806 -13.7348128372 -13.7348128372 Force two-norm initial, final = 0.00830186 7.34905e-06 Force max component initial, final = 0.00813112 6.091e-06 Final line search alpha, max atom move = 1 6.091e-06 Iterations, force evaluations = 418 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0405 | 8.0405 | 8.0405 | 0.0 | 97.90 Neigh | 0.0088501 | 0.0088501 | 0.0088501 | 0.0 | 0.11 Comm | 0.04259 | 0.04259 | 0.04259 | 0.0 | 0.52 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.01 Other | | 0.1201 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136727 ave 136727 max 136727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136727 Ave neighs/atom = 1178.68 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714486 -13.735324 -13.735324 -0.88307716 0.26476953 -0.083951812 -2.8300492 -13.735324 0 714500 -13.735328 -13.735328 1.1664036 1.2380431 1.175918 1.0852497 -13.735328 0 714600 -13.735328 -13.735328 -0.00014033099 -0.0030278868 -0.002537597 0.0051444908 -13.735328 0 714700 -13.735328 -13.735328 0.00067296062 4.0503582e-05 0.0041279869 -0.0021496086 -13.735328 0 714800 -13.735328 -13.735328 0.00024239492 -0.0013086499 -0.00072048982 0.0027563245 -13.735328 0 714900 -13.735328 -13.735328 1.533725e-05 1.116163e-05 1.2926316e-05 2.1923805e-05 -13.735328 0 715000 -13.735328 -13.735328 7.3565315e-06 7.8341234e-06 5.9896243e-06 8.2458467e-06 -13.735328 0 715100 -13.735328 -13.735328 2.6996016e-07 2.8819644e-07 2.1590199e-07 3.0578204e-07 -13.735328 0 715137 -13.735328 -13.735328 -1.1768127e-08 -1.9262272e-08 -3.1954402e-08 1.5912294e-08 -13.735328 0 Loop time of 12.8372 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 = -13.7353242654 -13.7353283784 -13.7353283784 Force two-norm initial, final = 0.00939277 1.33253e-10 Force max component initial, final = 0.00919247 1.0379e-10 Final line search alpha, max atom move = 1 1.0379e-10 Iterations, force evaluations = 651 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.578 | 12.578 | 12.578 | 0.0 | 97.98 Neigh | 0.005291 | 0.005291 | 0.005291 | 0.0 | 0.04 Comm | 0.065988 | 0.065988 | 0.065988 | 0.0 | 0.51 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.00 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.01 Other | | 0.1868 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136735 ave 136735 max 136735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136735 Ave neighs/atom = 1178.75 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715137 -13.736783 -13.736783 -2.4676099 0.79881526 -0.19703355 -8.0046115 -13.736783 0 715200 -13.736814 -13.736814 0.57001324 0.86158404 0.68907415 0.15938152 -13.736814 0 715300 -13.736816 -13.736816 -0.021514781 -0.19839183 0.29231779 -0.15847031 -13.736816 0 715400 -13.736817 -13.736817 -0.10166136 -0.073550425 -0.011408251 -0.2200254 -13.736817 0 715500 -13.736817 -13.736817 -0.016090684 -0.060437125 -0.027170185 0.039335256 -13.736817 0 715600 -13.736817 -13.736817 0.0012892244 0.001646347 0.0027406668 -0.00051934073 -13.736817 0 715700 -13.736817 -13.736817 0.00029830639 -0.00097518017 0.00060934697 0.0012607524 -13.736817 0 715788 -13.736817 -13.736817 -0.0001756868 -0.0002310417 4.9165251e-05 -0.00034518394 -13.736817 0 Loop time of 13.0535 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 = -13.7367834548 -13.736817126 -13.736817126 Force two-norm initial, final = 0.026581 1.36263e-06 Force max component initial, final = 0.0259993 1.12117e-06 Final line search alpha, max atom move = 1 1.12117e-06 Iterations, force evaluations = 651 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.783 | 12.783 | 12.783 | 0.0 | 97.93 Neigh | 0.012981 | 0.012981 | 0.012981 | 0.0 | 0.10 Comm | 0.066329 | 0.066329 | 0.066329 | 0.0 | 0.51 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.01 Other | | 0.1903 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136807 ave 136807 max 136807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136807 Ave neighs/atom = 1179.37 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 : 715788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715788 -13.73921 -13.73921 -4.0617631 1.2239671 -0.32324156 -13.086015 -13.73921 0 715800 -13.739284 -13.739284 -0.47829428 -0.82080493 -0.3085983 -0.30547959 -13.739284 0 715900 -13.739301 -13.739301 0.0021007393 0.035541231 -0.055979818 0.026740804 -13.739301 0 716000 -13.739301 -13.739301 0.022874749 0.06216661 -0.0021635868 0.0086212246 -13.739301 0 716100 -13.739301 -13.739301 -0.0044524622 -0.0063844787 -0.0026488606 -0.0043240473 -13.739301 0 716200 -13.739301 -13.739301 -0.00010472243 -5.9594376e-06 2.8478613e-05 -0.00033668647 -13.739301 0 716300 -13.739301 -13.739301 -8.8554962e-06 -3.7898095e-05 -5.2445181e-05 6.3776788e-05 -13.739301 0 716400 -13.739301 -13.739301 -9.7386912e-08 2.8154136e-06 2.5293654e-06 -5.6369398e-06 -13.739301 0 716500 -13.739301 -13.739301 -1.0519816e-07 -9.6556377e-08 -1.1691684e-07 -1.0212126e-07 -13.739301 0 716504 -13.739301 -13.739301 -2.5693469e-09 -3.805863e-08 -2.1109863e-08 5.1460452e-08 -13.739301 0 Loop time of 14.0583 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7392097397 -13.7393014808 -13.7393014808 Force two-norm initial, final = 0.0434283 3.10127e-10 Force max component initial, final = 0.0424993 1.67127e-10 Final line search alpha, max atom move = 0.5 8.35636e-11 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.769 | 13.769 | 13.769 | 0.0 | 97.94 Neigh | 0.012654 | 0.012654 | 0.012654 | 0.0 | 0.09 Comm | 0.071703 | 0.071703 | 0.071703 | 0.0 | 0.51 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.01 Other | | 0.204 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136775 ave 136775 max 136775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136775 Ave neighs/atom = 1179.09 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 : 716504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716504 -13.742636 -13.742636 -5.627108 1.6047602 -0.39391741 -18.092167 -13.742636 0 716600 -13.742809 -13.742809 0.20143518 0.43543946 0.63004683 -0.46118075 -13.742809 0 716700 -13.742814 -13.742814 0.055834612 0.34344679 0.38215138 -0.55809434 -13.742814 0 716800 -13.742815 -13.742815 -0.041284552 0.030343126 0.007881297 -0.16207808 -13.742815 0 716900 -13.742815 -13.742815 0.0050782598 0.0045615999 -0.010531262 0.021204441 -13.742815 0 717000 -13.742815 -13.742815 0.0018893561 -0.0011745541 0.0005744121 0.0062682105 -13.742815 0 717100 -13.742815 -13.742815 0.0032294411 0.0040933901 -0.0072626794 0.012857613 -13.742815 0 717200 -13.742815 -13.742815 0.0012590735 0.0039175725 -0.002034833 0.0018944809 -13.742815 0 717300 -13.742815 -13.742815 0.00022324561 -0.00054207961 0.00023352084 0.00097829561 -13.742815 0 717400 -13.742815 -13.742815 3.8547276e-06 -3.9871391e-06 2.6902327e-05 -1.1351005e-05 -13.742815 0 717500 -13.742815 -13.742815 -5.084669e-08 -7.594705e-08 -3.2718447e-08 -4.3874575e-08 -13.742815 0 717561 -13.742815 -13.742815 -4.3117381e-10 -2.0808178e-10 -3.3789024e-10 -7.4754943e-10 -13.742815 0 Loop time of 21.0638 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7426364295 -13.7428150193 -13.7428150193 Force two-norm initial, final = 0.0600075 7.8731e-11 Force max component initial, final = 0.0587473 1.85962e-11 Final line search alpha, max atom move = 0.5 9.29812e-12 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.6 | 20.6 | 20.6 | 0.0 | 97.80 Neigh | 0.047243 | 0.047243 | 0.047243 | 0.0 | 0.22 Comm | 0.10856 | 0.10856 | 0.10856 | 0.0 | 0.52 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0014551 | 0.0014551 | 0.0014551 | 0.0 | 0.01 Other | | 0.3057 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136711 ave 136711 max 136711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136711 Ave neighs/atom = 1178.54 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 : 717561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717561 -13.747105 -13.747105 -7.2384802 1.8014036 -0.50520544 -23.011639 -13.747105 0 717600 -13.747383 -13.747383 0.26054422 0.76927674 -0.2788872 0.29124313 -13.747383 0 717700 -13.747395 -13.747395 -0.33352616 -0.40213913 -0.98179976 0.38336041 -13.747395 0 717800 -13.747397 -13.747397 -0.13178761 -0.04208918 -0.080713411 -0.27256022 -13.747397 0 717900 -13.747399 -13.747399 0.023606159 -0.10639309 0.21963708 -0.042425512 -13.747399 0 718000 -13.747399 -13.747399 -0.0029896289 -0.010913179 0.0057522618 -0.0038079693 -13.747399 0 718100 -13.747399 -13.747399 0.0061232695 0.017074139 0.0054296066 -0.0041339374 -13.747399 0 718200 -13.747399 -13.747399 0.0017868417 0.0039319474 0.00012935265 0.0012992251 -13.747399 0 718276 -13.747399 -13.747399 9.2726837e-06 8.5394013e-06 1.0602556e-05 8.676094e-06 -13.747399 0 Loop time of 14.4364 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7471049701 -13.7473993215 -13.7473993215 Force two-norm initial, final = 0.0762534 1.69157e-07 Force max component initial, final = 0.0747027 3.47648e-08 Final line search alpha, max atom move = 0.5 1.73824e-08 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.093 | 14.093 | 14.093 | 0.0 | 97.62 Neigh | 0.058732 | 0.058732 | 0.058732 | 0.0 | 0.41 Comm | 0.075099 | 0.075099 | 0.075099 | 0.0 | 0.52 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.01 Other | | 0.2081 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136699 ave 136699 max 136699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136699 Ave neighs/atom = 1178.44 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 : 718276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718276 -13.752659 -13.752659 -8.8377821 1.8998474 -0.62932867 -27.783865 -13.752659 0 718300 -13.753044 -13.753044 -1.830457 1.9107393 -3.2895832 -4.1125271 -13.753044 0 718400 -13.753095 -13.753095 -0.058586782 -0.045789709 0.012367886 -0.14233852 -13.753095 0 718500 -13.753097 -13.753097 -0.035108559 0.22773356 -0.0707437 -0.26231554 -13.753097 0 718600 -13.753097 -13.753097 0.00068093175 0.01145098 0.0076216277 -0.017029813 -13.753097 0 718700 -13.753097 -13.753097 0.0041448708 0.025330262 -0.008339009 -0.0045566406 -13.753097 0 718800 -13.753097 -13.753097 -0.0056388645 -0.0047483824 -0.0060168411 -0.00615137 -13.753097 0 718900 -13.753097 -13.753097 -0.00043973304 -0.00085954163 -0.0011752171 0.00071555963 -13.753097 0 719000 -13.753097 -13.753097 3.4885902e-05 4.2871125e-05 3.8487152e-06 5.7937868e-05 -13.753097 0 719100 -13.753097 -13.753097 1.1270634e-05 2.8978379e-05 -2.6571309e-05 3.140483e-05 -13.753097 0 719200 -13.753097 -13.753097 2.0259299e-06 -8.0434241e-07 -1.0077404e-06 7.8898727e-06 -13.753097 0 719300 -13.753097 -13.753097 6.9554975e-09 -2.9875755e-09 1.620842e-08 7.6456484e-09 -13.753097 0 719334 -13.753097 -13.753097 9.2767205e-10 7.3805475e-10 9.8556411e-10 1.0593973e-09 -13.753097 0 Loop time of 21.3188 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7526593017 -13.7530974276 -13.7530974276 Force two-norm initial, final = 0.0919964 7.14674e-12 Force max component initial, final = 0.0901661 3.43803e-12 Final line search alpha, max atom move = 0.5 1.71902e-12 Iterations, force evaluations = 1058 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.824 | 20.824 | 20.824 | 0.0 | 97.68 Neigh | 0.07248 | 0.07248 | 0.07248 | 0.0 | 0.34 Comm | 0.1122 | 0.1122 | 0.1122 | 0.0 | 0.53 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.00 Modify | 0.0014586 | 0.0014586 | 0.0014586 | 0.0 | 0.01 Other | | 0.3086 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136875 ave 136875 max 136875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136875 Ave neighs/atom = 1179.96 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 : 719334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719334 -13.759334 -13.759334 -10.325437 1.8890459 -0.6520236 -32.213334 -13.759334 0 719400 -13.759922 -13.759922 3.2365355 6.5275501 3.6647499 -0.48269361 -13.759922 0 719500 -13.759938 -13.759938 -0.062859187 -0.056593797 0.003098794 -0.13508256 -13.759938 0 719600 -13.759938 -13.759938 0.0058292912 0.034438862 -0.050538861 0.033587873 -13.759938 0 719700 -13.759938 -13.759938 0.14835756 0.13018138 0.049956342 0.26493496 -13.759938 0 719800 -13.759939 -13.759939 4.0311907e-06 -0.0032090504 -0.0027761872 0.0059973312 -13.759939 0 719900 -13.759939 -13.759939 -0.0030377105 -0.00014634523 -0.00084893495 -0.0081178512 -13.759939 0 720000 -13.759939 -13.759939 0.00017299775 6.4273146e-05 7.6983101e-05 0.00037773699 -13.759939 0 720043 -13.759939 -13.759939 1.0603986e-06 -9.331465e-06 -3.266835e-06 1.5779496e-05 -13.759939 0 Loop time of 13.9981 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7593340175 -13.7599385271 -13.7599385271 Force two-norm initial, final = 0.106596 4.12344e-07 Force max component initial, final = 0.1045 1.05695e-07 Final line search alpha, max atom move = 0.5 5.28476e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.623 | 13.623 | 13.623 | 0.0 | 97.32 Neigh | 0.093556 | 0.093556 | 0.093556 | 0.0 | 0.67 Comm | 0.077066 | 0.077066 | 0.077066 | 0.0 | 0.55 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.01 Other | | 0.2028 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136947 ave 136947 max 136947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136947 Ave neighs/atom = 1180.58 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 : 720043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720043 -13.767124 -13.767124 -11.749008 1.6586087 -0.62150824 -36.284126 -13.767124 0 720100 -13.767878 -13.767878 0.56672728 1.2404763 -0.70281489 1.1625204 -13.767878 0 720200 -13.767903 -13.767903 0.1158008 1.2417696 0.20318844 -1.0975557 -13.767903 0 720300 -13.767908 -13.767908 0.041297064 -0.016530814 0.21181449 -0.071392481 -13.767908 0 720400 -13.767909 -13.767909 0.089866082 -0.39506451 0.57235251 0.092310251 -13.767909 0 720500 -13.767909 -13.767909 0.013283961 0.010158555 0.019890145 0.0098031836 -13.767909 0 720600 -13.767909 -13.767909 0.018439839 0.030256714 0.0014475656 0.023615238 -13.767909 0 720700 -13.767909 -13.767909 0.0048693988 -9.0818085e-05 0.0080838784 0.006615136 -13.767909 0 720800 -13.767909 -13.767909 0.0013752951 0.0072256578 -0.003564651 0.00046487842 -13.767909 0 720900 -13.767909 -13.767909 -0.00024650733 5.7248728e-05 -0.00039792906 -0.00039884167 -13.767909 0 721000 -13.767909 -13.767909 -0.00016875185 0.00019249611 -0.00069093249 -7.8191806e-06 -13.767909 0 721100 -13.767909 -13.767909 -7.8036889e-09 -4.8344493e-08 1.5078021e-08 9.8554054e-09 -13.767909 0 Loop time of 21.4784 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7671243412 -13.7679089241 -13.7679089241 Force two-norm initial, final = 0.119975 1.68959e-08 Force max component initial, final = 0.117653 3.88883e-09 Final line search alpha, max atom move = 0.5 1.94441e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.957 | 20.957 | 20.957 | 0.0 | 97.57 Neigh | 0.093793 | 0.093793 | 0.093793 | 0.0 | 0.44 Comm | 0.11395 | 0.11395 | 0.11395 | 0.0 | 0.53 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.0014551 | 0.0014551 | 0.0014551 | 0.0 | 0.01 Other | | 0.3118 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137040 ave 137040 max 137040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137040 Ave neighs/atom = 1181.38 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721100 -13.775948 -13.775948 -12.997359 1.1145159 -0.50339185 -39.603201 -13.775948 0 721200 -13.77689 -13.77689 0.88773133 1.1362427 1.0796629 0.44728835 -13.77689 0 721300 -13.776901 -13.776901 0.13643261 -0.33694687 0.29154972 0.45469498 -13.776901 0 721400 -13.776904 -13.776904 -0.010528966 0.19934832 -0.25111516 0.020179943 -13.776904 0 721500 -13.776904 -13.776904 -0.005788445 0.018287934 0.0082303727 -0.043883641 -13.776904 0 721600 -13.776904 -13.776904 -0.0021090382 0.0048551937 -0.0046397996 -0.0065425086 -13.776904 0 721700 -13.776904 -13.776904 -0.00029729445 -0.0012185056 0.00014557016 0.00018105208 -13.776904 0 721800 -13.776904 -13.776904 0.0012425548 0.0013346888 0.000772334 0.0016206415 -13.776904 0 721900 -13.776904 -13.776904 -0.00029922103 0.00026700385 -0.00052051884 -0.0006441481 -13.776904 0 722000 -13.776904 -13.776904 -2.5535201e-06 3.6620569e-05 -0.0002597055 0.00021542437 -13.776904 0 722100 -13.776904 -13.776904 3.773677e-05 -7.4273813e-05 0.00031230594 -0.00012482182 -13.776904 0 722180 -13.776904 -13.776904 -5.8789685e-07 -1.1912632e-06 -5.0811872e-07 -6.4308611e-08 -13.776904 0 Loop time of 21.7829 on 1 procs for 1080 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7759481029 -13.7769042837 -13.7769042837 Force two-norm initial, final = 0.130854 1.1733e-08 Force max component initial, final = 0.128351 3.85833e-09 Final line search alpha, max atom move = 0.5 1.92917e-09 Iterations, force evaluations = 1080 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.257 | 21.257 | 21.257 | 0.0 | 97.59 Neigh | 0.089214 | 0.089214 | 0.089214 | 0.0 | 0.41 Comm | 0.11601 | 0.11601 | 0.11601 | 0.0 | 0.53 Output | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.00 Modify | 0.0014858 | 0.0014858 | 0.0014858 | 0.0 | 0.01 Other | | 0.3184 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137040 ave 137040 max 137040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137040 Ave neighs/atom = 1181.38 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 : 722180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722180 -13.785581 -13.785581 -13.837861 0.26949314 -0.20648171 -41.576594 -13.785581 0 722200 -13.786499 -13.786499 5.1688047 0.42823459 9.8066823 5.2714971 -13.786499 0 722300 -13.786655 -13.786655 0.83894218 1.0250632 -0.42958839 1.9213517 -13.786655 0 722400 -13.786659 -13.786659 -0.19825229 -0.06528881 -0.43522462 -0.094243442 -13.786659 0 722500 -13.786659 -13.786659 0.14169549 0.045047442 0.11010678 0.26993225 -13.786659 0 722600 -13.786659 -13.786659 -0.0010399877 -0.005409692 -0.0060472865 0.0083370155 -13.786659 0 722700 -13.786659 -13.786659 0.0040434884 0.00025048645 -0.00017544568 0.012055424 -13.786659 0 722800 -13.786659 -13.786659 0.0034125548 0.003147389 0.0031067839 0.0039834916 -13.786659 0 722900 -13.786659 -13.786659 1.5116809e-05 2.1356566e-05 -8.880375e-07 2.4881897e-05 -13.786659 0 723000 -13.786659 -13.786659 2.2340445e-06 5.2554755e-06 -4.1461931e-06 5.592851e-06 -13.786659 0 723100 -13.786659 -13.786659 6.9197015e-10 9.0062557e-10 7.3330803e-10 4.4197685e-10 -13.786659 0 723144 -13.786659 -13.786659 2.4814257e-10 1.4515867e-09 1.1047997e-10 -8.17639e-10 -13.786659 0 Loop time of 19.4401 on 1 procs for 964 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7855807507 -13.7866592771 -13.7866592771 Force two-norm initial, final = 0.137316 5.45667e-12 Force max component initial, final = 0.134674 4.69876e-12 Final line search alpha, max atom move = 1 4.69876e-12 Iterations, force evaluations = 964 1925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.976 | 18.976 | 18.976 | 0.0 | 97.61 Neigh | 0.078943 | 0.078943 | 0.078943 | 0.0 | 0.41 Comm | 0.10351 | 0.10351 | 0.10351 | 0.0 | 0.53 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0012925 | 0.0012925 | 0.0012925 | 0.0 | 0.01 Other | | 0.2804 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137110 ave 137110 max 137110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137110 Ave neighs/atom = 1181.98 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 : 723144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723144 -13.795552 -13.795552 -14.01752 -1.021545 0.36070239 -41.391718 -13.795552 0 723200 -13.796595 -13.796595 0.21312258 4.7755926 -1.2406014 -2.8956234 -13.796595 0 723300 -13.796635 -13.796635 0.070561625 0.20458595 -0.024388702 0.031487626 -13.796635 0 723400 -13.796638 -13.796638 0.098113034 0.061428556 0.058235748 0.1746748 -13.796638 0 723500 -13.796639 -13.796639 0.60909149 0.82481605 -0.42173884 1.4241973 -13.796639 0 723600 -13.796641 -13.796641 -0.037525248 0.0014446068 -0.044576004 -0.069444346 -13.796641 0 723700 -13.796641 -13.796641 -0.056451513 -0.062703872 -0.050037101 -0.056613567 -13.796641 0 723800 -13.796641 -13.796641 -0.012820926 0.0086672928 -0.0078568891 -0.039273181 -13.796641 0 723900 -13.796641 -13.796641 0.011800928 -0.0081881909 0.033303584 0.010287392 -13.796641 0 724000 -13.796641 -13.796641 -0.0074044675 -0.004290149 -0.010348159 -0.0075750949 -13.796641 0 724100 -13.796641 -13.796641 5.7607292e-06 0.00039197877 -0.0004824846 0.00010778802 -13.796641 0 724200 -13.796641 -13.796641 -7.9309007e-06 -7.7254602e-06 -1.1383482e-05 -4.6837597e-06 -13.796641 0 724300 -13.796641 -13.796641 -3.2617664e-06 5.6065957e-06 -9.4045822e-06 -5.9873127e-06 -13.796641 0 724348 -13.796641 -13.796641 -1.317088e-09 5.7551139e-08 -2.5916141e-08 -3.5586262e-08 -13.796641 0 Loop time of 24.2244 on 1 procs for 1204 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7955524153 -13.7966409256 -13.7966409256 Force two-norm initial, final = 0.136752 1.16102e-08 Force max component initial, final = 0.134 2.34989e-09 Final line search alpha, max atom move = 0.5 1.17494e-09 Iterations, force evaluations = 1204 2405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.656 | 23.656 | 23.656 | 0.0 | 97.65 Neigh | 0.092076 | 0.092076 | 0.092076 | 0.0 | 0.38 Comm | 0.12606 | 0.12606 | 0.12606 | 0.0 | 0.52 Output | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.00 Modify | 0.0016565 | 0.0016565 | 0.0016565 | 0.0 | 0.01 Other | | 0.3478 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137278 ave 137278 max 137278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137278 Ave neighs/atom = 1183.43 Neighbor list builds = 40 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724348 -13.805035 -13.805035 -13.110666 -2.6366538 1.2811935 -37.976537 -13.805035 0 724400 -13.805897 -13.805897 -0.55999021 0.011290555 -1.0415736 -0.64968757 -13.805897 0 724500 -13.805958 -13.805958 -0.0012570486 0.018578723 0.027844184 -0.050194053 -13.805958 0 724600 -13.805959 -13.805959 -0.042840004 -0.030249143 -0.058422577 -0.039848293 -13.805959 0 724700 -13.805959 -13.805959 0.0034619391 -0.012863325 -0.061103116 0.084352258 -13.805959 0 724800 -13.805959 -13.805959 0.009914123 0.00044487357 0.016391459 0.012906036 -13.805959 0 724900 -13.805959 -13.805959 0.00016527081 -0.00020786304 0.00035205815 0.00035161733 -13.805959 0 725000 -13.805959 -13.805959 4.4252313e-06 4.1872554e-07 -4.1952879e-06 1.7052256e-05 -13.805959 0 725064 -13.805959 -13.805959 9.0572771e-08 1.5729799e-07 -4.0778499e-08 1.5519882e-07 -13.805959 0 Loop time of 14.3457 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8050354352 -13.8059594018 -13.8059594018 Force two-norm initial, final = 0.125792 1.33626e-08 Force max component initial, final = 0.122876 3.58791e-09 Final line search alpha, max atom move = 0.5 1.79396e-09 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.963 | 13.963 | 13.963 | 0.0 | 97.33 Neigh | 0.098982 | 0.098982 | 0.098982 | 0.0 | 0.69 Comm | 0.077446 | 0.077446 | 0.077446 | 0.0 | 0.54 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.00 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.01 Other | | 0.2048 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137318 ave 137318 max 137318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137318 Ave neighs/atom = 1183.78 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 : 725064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725064 -13.812823 -13.812823 -10.657743 -4.4260906 2.6815116 -30.22865 -13.812823 0 725100 -13.813358 -13.813358 2.1893154 5.1039196 0.17519693 1.2888298 -13.813358 0 725200 -13.813404 -13.813404 0.33729951 0.23737299 0.62086538 0.15366017 -13.813404 0 725300 -13.813404 -13.813404 -0.0753877 -0.12349148 -0.049376763 -0.053294857 -13.813404 0 725400 -13.813404 -13.813404 0.035342058 0.052035987 0.02263021 0.031359978 -13.813404 0 725500 -13.813404 -13.813404 0.007707513 0.012540293 0.011619365 -0.0010371189 -13.813404 0 725600 -13.813404 -13.813404 0.0086630162 -0.0023109137 0.022682144 0.0056178187 -13.813404 0 725700 -13.813404 -13.813404 0.00073217179 -0.00029200222 0.00096289736 0.0015256202 -13.813404 0 725800 -13.813404 -13.813404 -0.00037103521 -0.00028353756 -1.9784553e-05 -0.00080978352 -13.813404 0 725900 -13.813404 -13.813404 4.6825286e-05 4.9499129e-05 5.3288997e-05 3.7687733e-05 -13.813404 0 726000 -13.813404 -13.813404 -1.6539102e-07 -2.9636133e-07 -5.7891865e-07 3.7910693e-07 -13.813404 0 726100 -13.813404 -13.813404 2.3137821e-10 3.6589175e-09 3.8911731e-10 -3.3539002e-09 -13.813404 0 726200 -13.813404 -13.813404 9.3416783e-10 1.1877519e-09 1.2644754e-09 3.5027619e-10 -13.813404 0 726248 -13.813404 -13.813404 7.3928457e-12 6.8676926e-11 8.7229423e-11 -1.3372781e-10 -13.813404 0 Loop time of 23.9343 on 1 procs for 1184 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8128226366 -13.8134043659 -13.8134043659 Force two-norm initial, final = 0.101243 6.71885e-13 Force max component initial, final = 0.0977599 4.32514e-13 Final line search alpha, max atom move = 1 4.32514e-13 Iterations, force evaluations = 1184 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.408 | 23.408 | 23.408 | 0.0 | 97.80 Neigh | 0.05761 | 0.05761 | 0.05761 | 0.0 | 0.24 Comm | 0.12241 | 0.12241 | 0.12241 | 0.0 | 0.51 Output | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.00 Modify | 0.0016301 | 0.0016301 | 0.0016301 | 0.0 | 0.01 Other | | 0.344 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137358 ave 137358 max 137358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137358 Ave neighs/atom = 1184.12 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 : 726248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726248 -13.817585 -13.817585 -6.4798221 -6.0712684 4.500329 -17.868527 -13.817585 0 726300 -13.817779 -13.817779 0.11164093 -0.74630631 0.91620401 0.1650251 -13.817779 0 726400 -13.817785 -13.817785 -0.050220241 -0.036515414 -0.020830573 -0.093314738 -13.817785 0 726500 -13.817785 -13.817785 -0.0022654591 -0.0051531022 -0.0028073787 0.0011641035 -13.817785 0 726600 -13.817785 -13.817785 -1.3957711e-05 -1.0625102e-05 1.2103411e-05 -4.3351442e-05 -13.817785 0 726700 -13.817785 -13.817785 0.00011801678 4.9547208e-06 0.00027386058 7.5235054e-05 -13.817785 0 726800 -13.817785 -13.817785 1.7822418e-05 3.2061727e-05 -4.9000091e-06 2.6305536e-05 -13.817785 0 726900 -13.817785 -13.817785 8.3870677e-06 -3.3628601e-06 1.1857797e-05 1.6666266e-05 -13.817785 0 727000 -13.817785 -13.817785 -2.5650414e-07 -2.9226242e-07 -3.6730267e-07 -1.0994734e-07 -13.817785 0 727100 -13.817785 -13.817785 1.3627336e-08 1.4236047e-08 1.5111145e-08 1.1534817e-08 -13.817785 0 727200 -13.817785 -13.817785 8.7199765e-09 6.9741209e-09 1.0865442e-08 8.3203664e-09 -13.817785 0 727215 -13.817785 -13.817785 4.1801807e-10 -4.3808398e-10 2.1858834e-09 -4.9374525e-10 -13.817785 0 Loop time of 19.4006 on 1 procs for 967 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8175850599 -13.8177853411 -13.8177853411 Force two-norm initial, final = 0.0638909 1.03924e-11 Force max component initial, final = 0.0577655 7.06427e-12 Final line search alpha, max atom move = 1 7.06427e-12 Iterations, force evaluations = 967 1929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.969 | 18.969 | 18.969 | 0.0 | 97.78 Neigh | 0.048329 | 0.048329 | 0.048329 | 0.0 | 0.25 Comm | 0.10036 | 0.10036 | 0.10036 | 0.0 | 0.52 Output | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.00 Modify | 0.001323 | 0.001323 | 0.001323 | 0.0 | 0.01 Other | | 0.281 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137406 ave 137406 max 137406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137406 Ave neighs/atom = 1184.53 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 : 727215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727215 -13.818514 -13.818514 -1.2208977 -7.225694 6.3861414 -2.8231405 -13.818514 0 727300 -13.818523 -13.818523 0.017186615 0.026943667 0.011018572 0.013597606 -13.818523 0 727400 -13.818523 -13.818523 -0.0014589026 -0.00040113441 -0.0019485051 -0.0020270684 -13.818523 0 727500 -13.818523 -13.818523 2.3717522e-05 -0.00056157275 0.00049271092 0.00014001439 -13.818523 0 727595 -13.818523 -13.818523 1.1545143e-05 9.8083239e-06 1.1289194e-05 1.3537913e-05 -13.818523 0 Loop time of 7.67353 on 1 procs for 380 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8185144842 -13.8185225337 -13.8185225337 Force two-norm initial, final = 0.0325345 9.21198e-08 Force max component initial, final = 0.0233543 4.37561e-08 Final line search alpha, max atom move = 0.5 2.18781e-08 Iterations, force evaluations = 380 757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5233 | 7.5233 | 7.5233 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038572 | 0.038572 | 0.038572 | 0.0 | 0.50 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.00 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.01 Other | | 0.111 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137462 ave 137462 max 137462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137462 Ave neighs/atom = 1185.02 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727595 -13.81592 -13.81592 3.8092846 -7.6906388 7.7581182 11.360374 -13.81592 0 727600 -13.815966 -13.815966 -4.5172463 -13.138309 8.082509 -8.4959385 -13.815966 0 727700 -13.815999 -13.815999 -0.042980178 0.056975294 -0.21887412 0.032958296 -13.815999 0 727800 -13.815999 -13.815999 0.0037216417 0.00068362078 0.0013753949 0.0091059095 -13.815999 0 727900 -13.815999 -13.815999 0.0055612047 0.006510431 0.012017141 -0.001843958 -13.815999 0 728000 -13.815999 -13.815999 0.00047027873 0.00085378383 0.00015229983 0.00040475253 -13.815999 0 728100 -13.815999 -13.815999 0.00039587457 -0.0001902688 0.0008887582 0.00048913431 -13.815999 0 728200 -13.815999 -13.815999 0.00016308451 0.0004400266 -9.056086e-05 0.00013978779 -13.815999 0 728299 -13.815999 -13.815999 1.4398628e-05 -1.4372288e-05 4.8780044e-05 8.7881273e-06 -13.815999 0 Loop time of 14.1787 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8159203573 -13.8159994848 -13.8159994848 Force two-norm initial, final = 0.0515364 2.85227e-07 Force max component initial, final = 0.0367167 1.5765e-07 Final line search alpha, max atom move = 0.5 7.88251e-08 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.878 | 13.878 | 13.878 | 0.0 | 97.88 Neigh | 0.023695 | 0.023695 | 0.023695 | 0.0 | 0.17 Comm | 0.072361 | 0.072361 | 0.072361 | 0.0 | 0.51 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.01 Other | | 0.2029 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137494 ave 137494 max 137494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137494 Ave neighs/atom = 1185.29 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 : 728299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728299 -13.811023 -13.811023 7.5103067 -7.4505645 8.3047016 21.676783 -13.811023 0 728300 -13.811039 -13.811039 -5.2438515 -8.0370198 -3.637677 -4.0568578 -13.811039 0 728400 -13.811275 -13.811275 0.17273045 -0.62312513 0.63471333 0.50660315 -13.811275 0 728500 -13.811284 -13.811284 0.090708191 -0.22695204 0.017253561 0.48182306 -13.811284 0 728600 -13.811284 -13.811284 0.038088681 -0.055514306 0.14926687 0.020513482 -13.811284 0 728700 -13.811285 -13.811285 0.0074191191 -0.0003066691 0.041687988 -0.019123962 -13.811285 0 728800 -13.811285 -13.811285 0.0019581811 0.00061762489 -0.004636249 0.0098931673 -13.811285 0 728900 -13.811285 -13.811285 0.006861561 0.004279519 0.0083457608 0.0079594033 -13.811285 0 729000 -13.811285 -13.811285 0.0036645777 0.0011131008 0.0056437514 0.0042368808 -13.811285 0 729100 -13.811285 -13.811285 -0.0012509834 -0.0019256446 -0.0019286301 0.0001013246 -13.811285 0 729200 -13.811285 -13.811285 -4.6833161e-05 -0.00015447595 0.0005111007 -0.00049712424 -13.811285 0 729300 -13.811285 -13.811285 0.00088750855 0.0011532861 0.00042414644 0.0010850931 -13.811285 0 729356 -13.811285 -13.811285 -6.8460129e-07 -4.9180718e-06 4.1578846e-06 -1.2936167e-06 -13.811285 0 Loop time of 21.3441 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8110232121 -13.8112847385 -13.8112847385 Force two-norm initial, final = 0.0801801 2.50504e-07 Force max component initial, final = 0.0700675 5.77986e-08 Final line search alpha, max atom move = 0.5 2.88993e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.883 | 20.883 | 20.883 | 0.0 | 97.84 Neigh | 0.039402 | 0.039402 | 0.039402 | 0.0 | 0.18 Comm | 0.10953 | 0.10953 | 0.10953 | 0.0 | 0.51 Output | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.00 Modify | 0.0014615 | 0.0014615 | 0.0014615 | 0.0 | 0.01 Other | | 0.3103 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137459 ave 137459 max 137459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137459 Ave neighs/atom = 1184.99 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 : 729356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729356 -13.805174 -13.805174 9.2799405 -6.8688189 8.0056933 26.702947 -13.805174 0 729400 -13.805542 -13.805542 -0.29784865 -0.45686806 -0.065671167 -0.37100671 -13.805542 0 729500 -13.805557 -13.805557 0.13556025 0.19860574 0.12933266 0.078742351 -13.805557 0 729600 -13.805557 -13.805557 0.028869719 0.14369774 -0.012208062 -0.044880517 -13.805557 0 729700 -13.805558 -13.805558 0.0084230344 0.035297376 -0.0034047394 -0.0066235337 -13.805558 0 729800 -13.805558 -13.805558 -0.0011205666 0.0029420612 -0.0010521924 -0.0052515686 -13.805558 0 729900 -13.805558 -13.805558 -0.0014942171 0.0018291666 -0.0060964792 -0.00021533871 -13.805558 0 730000 -13.805558 -13.805558 -0.00034426813 0.00026300193 -0.00059884294 -0.00069696339 -13.805558 0 730062 -13.805558 -13.805558 4.3834458e-07 1.2797494e-05 -8.0002754e-06 -3.4821852e-06 -13.805558 0 Loop time of 14.2675 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8051739162 -13.8055575774 -13.8055575774 Force two-norm initial, final = 0.094584 9.18625e-07 Force max component initial, final = 0.0863337 2.23863e-07 Final line search alpha, max atom move = 0.5 1.11931e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.929 | 13.929 | 13.929 | 0.0 | 97.63 Neigh | 0.056171 | 0.056171 | 0.056171 | 0.0 | 0.39 Comm | 0.075102 | 0.075102 | 0.075102 | 0.0 | 0.53 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.00 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.01 Other | | 0.2055 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137435 ave 137435 max 137435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137435 Ave neighs/atom = 1184.78 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 : 730062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730062 -13.799346 -13.799346 9.5773272 -5.9489905 7.1831627 27.497809 -13.799346 0 730100 -13.79972 -13.79972 0.23561284 -0.26197703 1.3142569 -0.3454414 -13.79972 0 730200 -13.799743 -13.799743 0.03754841 0.11625128 -0.14869623 0.14509018 -13.799743 0 730300 -13.799743 -13.799743 -0.00011509224 -0.0023133028 -0.025401968 0.027369994 -13.799743 0 730400 -13.799743 -13.799743 0.0044806087 0.0074408632 0.00061263772 0.0053883251 -13.799743 0 730423 -13.799743 -13.799743 -8.7137884e-06 -2.3583484e-05 1.7834036e-05 -2.0391918e-05 -13.799743 0 Loop time of 7.32056 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7993455655 -13.799743126 -13.799743126 Force two-norm initial, final = 0.0957116 1.69432e-06 Force max component initial, final = 0.088929 2.91985e-07 Final line search alpha, max atom move = 0.5 1.45993e-07 Iterations, force evaluations = 361 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1157 | 7.1157 | 7.1157 | 0.0 | 97.20 Neigh | 0.059659 | 0.059659 | 0.059659 | 0.0 | 0.81 Comm | 0.039574 | 0.039574 | 0.039574 | 0.0 | 0.54 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.01 Other | | 0.105 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137267 ave 137267 max 137267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137267 Ave neighs/atom = 1183.34 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 : 730423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730423 -13.79411 -13.79411 8.8315591 -4.9047803 6.0574299 25.342028 -13.79411 0 730500 -13.794437 -13.794437 -0.018111652 -0.28485348 0.34325678 -0.11273826 -13.794437 0 730600 -13.794443 -13.794443 0.057009459 -0.14807511 0.26805195 0.051051533 -13.794443 0 730700 -13.794443 -13.794443 0.016060757 -0.060403344 0.3173412 -0.20875559 -13.794443 0 730800 -13.794443 -13.794443 0.069684851 0.09655625 0.084883624 0.02761468 -13.794443 0 730900 -13.794443 -13.794443 0.0085101675 -0.010273487 0.0048305073 0.030973482 -13.794443 0 731000 -13.794443 -13.794443 -0.00029515179 -9.8247393e-05 -0.00012567089 -0.00066153709 -13.794443 0 731037 -13.794443 -13.794443 1.5838518e-05 0.00023229066 -0.00026587486 8.1099757e-05 -13.794443 0 Loop time of 12.1573 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7941101516 -13.7944434657 -13.7944434657 Force two-norm initial, final = 0.0874132 1.31462e-06 Force max component initial, final = 0.0819819 8.6031e-07 Final line search alpha, max atom move = 1 8.6031e-07 Iterations, force evaluations = 614 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.863 | 11.863 | 11.863 | 0.0 | 97.58 Neigh | 0.054524 | 0.054524 | 0.054524 | 0.0 | 0.45 Comm | 0.063887 | 0.063887 | 0.063887 | 0.0 | 0.53 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.00 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.01 Other | | 0.1749 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137187 ave 137187 max 137187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137187 Ave neighs/atom = 1182.65 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 : 731037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731037 -13.789766 -13.789766 7.4041062 -3.9132713 4.8131133 21.312476 -13.789766 0 731100 -13.789999 -13.789999 -0.18643477 -0.17574733 0.12748301 -0.51104 -13.789999 0 731200 -13.790002 -13.790002 -0.0070581955 -0.00091138924 -0.0089231175 -0.01134008 -13.790002 0 731300 -13.790002 -13.790002 -0.0080701938 0.005656328 -0.0097943167 -0.020072593 -13.790002 0 731400 -13.790002 -13.790002 0.00036155152 -0.00075168194 0.0010306423 0.00080569421 -13.790002 0 731500 -13.790002 -13.790002 -3.4509903e-05 6.2520879e-05 0.00065083935 -0.00081688994 -13.790002 0 731600 -13.790002 -13.790002 -7.235977e-05 0.00068032448 -0.0011298494 0.00023244563 -13.790002 0 731700 -13.790002 -13.790002 1.3656506e-05 -3.1127924e-06 1.7759309e-05 2.6323003e-05 -13.790002 0 731743 -13.790002 -13.790002 -6.5401871e-09 1.6632991e-07 -5.8698816e-08 -1.2725166e-07 -13.790002 0 Loop time of 14.2484 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7897663247 -13.7900019633 -13.7900019633 Force two-norm initial, final = 0.0731925 3.48161e-08 Force max component initial, final = 0.068966 7.81664e-09 Final line search alpha, max atom move = 0.5 3.90832e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.923 | 13.923 | 13.923 | 0.0 | 97.72 Neigh | 0.0461 | 0.0461 | 0.0461 | 0.0 | 0.32 Comm | 0.073447 | 0.073447 | 0.073447 | 0.0 | 0.52 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.01 Other | | 0.2047 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137115 ave 137115 max 137115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137115 Ave neighs/atom = 1182.03 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 : 731743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731743 -13.786458 -13.786458 5.6292393 -2.8853836 3.5002973 16.272804 -13.786458 0 731800 -13.786594 -13.786594 -0.36589238 -0.21924589 -0.92058925 0.042157998 -13.786594 0 731900 -13.786596 -13.786596 -0.053213737 -0.1311251 -0.079701927 0.051185816 -13.786596 0 732000 -13.786597 -13.786597 -0.090120732 -0.058435932 -0.078358027 -0.13356824 -13.786597 0 732100 -13.786597 -13.786597 -0.043871971 -0.20860818 0.059962344 0.017029926 -13.786597 0 732200 -13.786597 -13.786597 0.012666307 0.0086972322 -0.0082909712 0.03759266 -13.786597 0 732300 -13.786597 -13.786597 -0.021453904 -0.042865573 -0.014497496 -0.0069986447 -13.786597 0 732400 -13.786597 -13.786597 -0.0018853821 0.0046704817 -0.0023469599 -0.0079796682 -13.786597 0 732500 -13.786597 -13.786597 -0.0030310419 -0.0027162054 -0.0029654571 -0.0034114634 -13.786597 0 732600 -13.786597 -13.786597 3.3384095e-05 -0.0032005007 0.0010639986 0.0022366544 -13.786597 0 732700 -13.786597 -13.786597 0.00018914051 9.5134678e-05 0.00018780661 0.00028448024 -13.786597 0 732800 -13.786597 -13.786597 -2.8605959e-09 -9.8297242e-09 2.3132867e-08 -2.1884931e-08 -13.786597 0 Loop time of 21.5136 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7864580434 -13.7865969351 -13.7865969351 Force two-norm initial, final = 0.0557169 9.77425e-09 Force max component initial, final = 0.0526708 2.238e-09 Final line search alpha, max atom move = 0.5 1.119e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.054 | 21.054 | 21.054 | 0.0 | 97.86 Neigh | 0.035261 | 0.035261 | 0.035261 | 0.0 | 0.16 Comm | 0.11141 | 0.11141 | 0.11141 | 0.0 | 0.52 Output | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.00 Modify | 0.0015035 | 0.0015035 | 0.0015035 | 0.0 | 0.01 Other | | 0.3115 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137107 ave 137107 max 137107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137107 Ave neighs/atom = 1181.96 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 : 732800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732800 -13.784252 -13.784252 3.7264808 -1.916451 2.273321 10.822572 -13.784252 0 732900 -13.784313 -13.784313 -0.0023146763 -0.014042261 -0.18873572 0.19583395 -13.784313 0 733000 -13.784315 -13.784315 -0.057052591 -0.10714373 -0.038306284 -0.025707761 -13.784315 0 733100 -13.784315 -13.784315 0.026214593 0.0069442353 0.034463341 0.037236201 -13.784315 0 733200 -13.784315 -13.784315 0.01315805 0.0079485422 -0.0011185787 0.032644188 -13.784315 0 733300 -13.784315 -13.784315 0.00083275773 -0.00042399049 -0.00031397645 0.0032362401 -13.784315 0 733400 -13.784315 -13.784315 -0.00068827795 -0.0014095616 -0.001759693 0.0011044208 -13.784315 0 733500 -13.784315 -13.784315 -3.2968337e-05 -3.7627986e-05 -4.496199e-05 -1.6315036e-05 -13.784315 0 733511 -13.784315 -13.784315 1.2572473e-07 1.2767037e-05 -4.325151e-06 -8.0647114e-06 -13.784315 0 Loop time of 14.3439 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7842523208 -13.7843147318 -13.7843147318 Force two-norm initial, final = 0.0370236 7.27558e-08 Force max component initial, final = 0.0350366 4.13379e-08 Final line search alpha, max atom move = 0.5 2.06689e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.039 | 14.039 | 14.039 | 0.0 | 97.88 Neigh | 0.020472 | 0.020472 | 0.020472 | 0.0 | 0.14 Comm | 0.074144 | 0.074144 | 0.074144 | 0.0 | 0.52 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.01 Other | | 0.2088 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137131 ave 137131 max 137131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137131 Ave neighs/atom = 1182.16 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 : 733511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733511 -13.783177 -13.783177 1.8485061 -0.92780183 1.0935926 5.3797277 -13.783177 0 733600 -13.783192 -13.783192 -0.01567253 -0.039320415 0.33444077 -0.34213794 -13.783192 0 733700 -13.783192 -13.783192 -0.0059292928 -0.014454658 -0.0037992543 0.00046603397 -13.783192 0 733800 -13.783192 -13.783192 -0.002912076 -0.007670957 -0.0032398039 0.0021745329 -13.783192 0 733900 -13.783192 -13.783192 0.00013476065 -0.00076714146 -0.0004716961 0.0016431195 -13.783192 0 733998 -13.783192 -13.783192 2.3764642e-05 2.8383334e-05 2.339466e-05 1.9515933e-05 -13.783192 0 Loop time of 9.68315 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 = -13.7831770974 -13.783192305 -13.783192305 Force two-norm initial, final = 0.0183562 1.61346e-07 Force max component initial, final = 0.0174184 9.19061e-08 Final line search alpha, max atom move = 1 9.19061e-08 Iterations, force evaluations = 487 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4759 | 9.4759 | 9.4759 | 0.0 | 97.86 Neigh | 0.014666 | 0.014666 | 0.014666 | 0.0 | 0.15 Comm | 0.050788 | 0.050788 | 0.050788 | 0.0 | 0.52 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.01 Other | | 0.141 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137135 ave 137135 max 137135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137135 Ave neighs/atom = 1182.2 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733998 -13.783243 -13.783243 -0.047829214 0.082069115 -0.028927257 -0.1966295 -13.783243 0 734000 -13.783243 -13.783243 -0.015693449 -0.025750091 -0.022635292 0.0013050349 -13.783243 0 734100 -13.783243 -13.783243 -0.00031605122 7.9794028e-05 -0.00055297413 -0.00047497354 -13.783243 0 734134 -13.783243 -13.783243 -2.1438773e-05 -1.0894122e-05 -5.960272e-05 6.1805227e-06 -13.783243 0 Loop time of 2.74782 on 1 procs for 136 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7832427807 -13.7832428062 -13.7832428062 Force two-norm initial, final = 0.000710523 4.21081e-07 Force max component initial, final = 0.000636685 1.92993e-07 Final line search alpha, max atom move = 0.5 9.64965e-08 Iterations, force evaluations = 136 271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6934 | 2.6934 | 2.6934 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014031 | 0.014031 | 0.014031 | 0.0 | 0.51 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Other | | 0.04011 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137093 ave 137093 max 137093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137093 Ave neighs/atom = 1181.84 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734134 -13.784448 -13.784448 -1.9196857 1.0047197 -1.1428076 -5.6209694 -13.784448 0 734200 -13.784464 -13.784464 -0.033298686 -0.040571124 -0.038025763 -0.021299171 -13.784464 0 734300 -13.784465 -13.784465 -0.03652691 0.02211898 -0.039147897 -0.092551813 -13.784465 0 734400 -13.784465 -13.784465 -0.060582929 -0.024457586 -0.082828102 -0.0744631 -13.784465 0 734500 -13.784465 -13.784465 -0.084089842 -0.078159272 -0.084650634 -0.08945962 -13.784465 0 734600 -13.784465 -13.784465 0.0005723038 0.0045850515 -0.0018186125 -0.0010495276 -13.784465 0 734700 -13.784465 -13.784465 0.00028487016 0.00054518782 -6.9822014e-05 0.00037924467 -13.784465 0 734800 -13.784465 -13.784465 -0.00025088463 -4.906291e-05 -0.00046796635 -0.00023562464 -13.784465 0 734849 -13.784465 -13.784465 -3.7514769e-08 -8.2758847e-07 5.474613e-07 1.6758286e-07 -13.784465 0 Loop time of 14.2828 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7844477358 -13.784465208 -13.784465208 Force two-norm initial, final = 0.0192057 3.89658e-08 Force max component initial, final = 0.0182006 7.44539e-09 Final line search alpha, max atom move = 0.5 3.7227e-09 Iterations, force evaluations = 715 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.989 | 13.989 | 13.989 | 0.0 | 97.94 Neigh | 0.013193 | 0.013193 | 0.013193 | 0.0 | 0.09 Comm | 0.073399 | 0.073399 | 0.073399 | 0.0 | 0.51 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.01 Other | | 0.2059 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137077 ave 137077 max 137077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137077 Ave neighs/atom = 1181.7 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 : 734849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734849 -13.78678 -13.78678 -3.6828149 1.918233 -2.2284749 -10.738203 -13.78678 0 734900 -13.786843 -13.786843 -0.21083325 -0.24324891 -0.134543 -0.25470784 -13.786843 0 735000 -13.786844 -13.786844 -0.24469326 -0.30038486 -0.15211012 -0.28158481 -13.786844 0 735100 -13.786845 -13.786845 -0.15095404 -0.32149489 -0.065864286 -0.065502949 -13.786845 0 735200 -13.786845 -13.786845 -0.0016632258 -0.001151612 -0.0024894027 -0.0013486628 -13.786845 0 735300 -13.786845 -13.786845 0.00019692532 -3.3513755e-06 0.00037590413 0.00021822321 -13.786845 0 735400 -13.786845 -13.786845 0.00044236791 0.00032488575 0.00064827686 0.00035394113 -13.786845 0 735500 -13.786845 -13.786845 -2.7459072e-06 -0.00011755854 0.00014059954 -3.127873e-05 -13.786845 0 735556 -13.786845 -13.786845 2.968581e-08 2.9742721e-09 6.7456577e-08 1.8626581e-08 -13.786845 0 Loop time of 14.214 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7867796042 -13.7868449769 -13.7868449769 Force two-norm initial, final = 0.0367228 4.44914e-08 Force max component initial, final = 0.0347677 8.2117e-09 Final line search alpha, max atom move = 0.5 4.10585e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.907 | 13.907 | 13.907 | 0.0 | 97.84 Neigh | 0.027728 | 0.027728 | 0.027728 | 0.0 | 0.20 Comm | 0.072847 | 0.072847 | 0.072847 | 0.0 | 0.51 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.01 Other | | 0.205 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137093 ave 137093 max 137093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137093 Ave neighs/atom = 1181.84 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 : 735556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735556 -13.790205 -13.790205 -5.3042993 2.8199232 -3.278079 -15.454742 -13.790205 0 735600 -13.790338 -13.790338 -1.2091887 -1.0980215 -1.6189243 -0.91062034 -13.790338 0 735700 -13.790344 -13.790344 0.029705957 -0.044700768 0.088530526 0.045288113 -13.790344 0 735800 -13.790344 -13.790344 0.02238355 0.0045314059 0.049045599 0.013573644 -13.790344 0 735900 -13.790344 -13.790344 0.0019460394 0.0015745229 0.0066173888 -0.0023537936 -13.790344 0 736000 -13.790344 -13.790344 0.0016915546 0.0013838906 0.0030280763 0.00066269692 -13.790344 0 736100 -13.790344 -13.790344 0.0016712392 0.0015371135 0.0013527139 0.00212389 -13.790344 0 736200 -13.790344 -13.790344 3.0393634e-06 2.9328843e-06 -5.1710648e-07 6.7023124e-06 -13.790344 0 736262 -13.790344 -13.790344 1.1712793e-09 1.8939573e-09 -3.7570272e-10 1.9955834e-09 -13.790344 0 Loop time of 14.2341 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7902052225 -13.790343832 -13.790343832 Force two-norm initial, final = 0.052935 7.51958e-10 Force max component initial, final = 0.050032 1.83317e-10 Final line search alpha, max atom move = 0.5 9.16587e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.906 | 13.906 | 13.906 | 0.0 | 97.69 Neigh | 0.049132 | 0.049132 | 0.049132 | 0.0 | 0.35 Comm | 0.073914 | 0.073914 | 0.073914 | 0.0 | 0.52 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.01 Other | | 0.2039 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137029 ave 137029 max 137029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137029 Ave neighs/atom = 1181.28 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 : 736262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736262 -13.794642 -13.794642 -6.8120218 3.5900797 -4.3413339 -19.684811 -13.794642 0 736300 -13.794858 -13.794858 0.51785306 -0.11727526 0.10471825 1.5661162 -13.794858 0 736400 -13.79487 -13.79487 -0.36561894 -0.84940293 -0.3965061 0.14905222 -13.79487 0 736500 -13.79487 -13.79487 0.0041614311 0.0068764973 -0.00030516132 0.0059129574 -13.79487 0 736600 -13.79487 -13.79487 -0.0055549967 0.0003478586 -0.003177578 -0.013835271 -13.79487 0 736685 -13.79487 -13.79487 -0.0001760367 0.00047150419 -0.00034704214 -0.00065257215 -13.79487 0 Loop time of 8.5547 on 1 procs for 423 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7946419613 -13.7948700871 -13.7948700871 Force two-norm initial, final = 0.0675221 2.94358e-06 Force max component initial, final = 0.0637137 2.11224e-06 Final line search alpha, max atom move = 1 2.11224e-06 Iterations, force evaluations = 423 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3464 | 8.3464 | 8.3464 | 0.0 | 97.57 Neigh | 0.039273 | 0.039273 | 0.039273 | 0.0 | 0.46 Comm | 0.044703 | 0.044703 | 0.044703 | 0.0 | 0.52 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.01 Other | | 0.1236 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137101 ave 137101 max 137101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137101 Ave neighs/atom = 1181.91 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 : 736685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736685 -13.799918 -13.799918 -7.9332753 4.4445324 -5.3774078 -22.866951 -13.799918 0 736700 -13.800178 -13.800178 -0.43451274 -0.40276872 -5.6365418 4.7357722 -13.800178 0 736800 -13.800225 -13.800225 -0.38203137 -0.36945381 -0.65497492 -0.12166537 -13.800225 0 736900 -13.800229 -13.800229 0.17091594 -0.078561759 0.43778184 0.15352773 -13.800229 0 737000 -13.80023 -13.80023 0.26966608 0.30296638 0.41980078 0.086231064 -13.80023 0 737100 -13.800233 -13.800233 -0.016031242 0.00041666422 -0.0047414171 -0.043768975 -13.800233 0 737200 -13.800233 -13.800233 -0.01896004 -0.00072940447 0.0068584283 -0.063009145 -13.800233 0 737300 -13.800233 -13.800233 -3.0473248e-05 5.9785158e-05 0.00011514355 -0.00026634845 -13.800233 0 737400 -13.800233 -13.800233 -8.2359385e-08 -2.2322511e-06 2.4068802e-06 -4.2170721e-07 -13.800233 0 737401 -13.800233 -13.800233 -8.2359385e-08 -2.2322511e-06 2.4068802e-06 -4.2170721e-07 -13.800233 0 Loop time of 14.3153 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7999182808 -13.8002329358 -13.8002329358 Force two-norm initial, final = 0.078828 9.87413e-08 Force max component initial, final = 0.0739949 2.30187e-08 Final line search alpha, max atom move = 0.5 1.15094e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.976 | 13.976 | 13.976 | 0.0 | 97.63 Neigh | 0.055716 | 0.055716 | 0.055716 | 0.0 | 0.39 Comm | 0.075163 | 0.075163 | 0.075163 | 0.0 | 0.53 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.01 Other | | 0.2069 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137221 ave 137221 max 137221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137221 Ave neighs/atom = 1182.94 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 : 737401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737401 -13.805704 -13.805704 -8.4742009 5.3086568 -6.2967174 -24.434542 -13.805704 0 737500 -13.806056 -13.806056 -0.25564644 -0.28451794 -0.20504364 -0.27737773 -13.806056 0 737600 -13.806061 -13.806061 -0.20154544 -0.50100834 -0.31353997 0.20991199 -13.806061 0 737700 -13.806065 -13.806065 0.3281715 0.68720076 0.15678383 0.14052992 -13.806065 0 737800 -13.806071 -13.806071 -0.15703988 -0.20560305 -0.10874434 -0.15677225 -13.806071 0 737900 -13.806071 -13.806071 -0.014978578 -0.12664973 0.029040186 0.052673811 -13.806071 0 738000 -13.806071 -13.806071 0.025274176 -0.06942204 0.055377501 0.089867068 -13.806071 0 738100 -13.806071 -13.806071 0.016677071 -0.0043739305 0.0094082496 0.044996894 -13.806071 0 738200 -13.806071 -13.806071 0.00071254439 0.00082498991 0.0024527703 -0.001140127 -13.806071 0 738300 -13.806071 -13.806071 9.0210981e-05 9.0143885e-05 0.00020505927 -2.4570206e-05 -13.806071 0 738400 -13.806071 -13.806071 6.765376e-05 8.2374259e-05 0.0001015403 1.9046725e-05 -13.806071 0 738468 -13.806071 -13.806071 3.2851862e-06 5.6017212e-06 4.9928967e-06 -7.3905935e-07 -13.806071 0 Loop time of 21.4333 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8057039159 -13.8060714973 -13.8060714973 Force two-norm initial, final = 0.0849978 4.24337e-08 Force max component initial, final = 0.0790447 1.81135e-08 Final line search alpha, max atom move = 0.5 9.05673e-09 Iterations, force evaluations = 1067 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.944 | 20.944 | 20.944 | 0.0 | 97.72 Neigh | 0.064359 | 0.064359 | 0.064359 | 0.0 | 0.30 Comm | 0.11258 | 0.11258 | 0.11258 | 0.0 | 0.53 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.00 Modify | 0.0014708 | 0.0014708 | 0.0014708 | 0.0 | 0.01 Other | | 0.3105 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137253 ave 137253 max 137253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137253 Ave neighs/atom = 1183.22 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738468 -13.811412 -13.811412 -8.1823065 6.0943966 -7.0594831 -23.581833 -13.811412 0 738500 -13.811734 -13.811734 0.10597144 0.067712336 -0.12104719 0.37124915 -13.811734 0 738600 -13.811753 -13.811753 -0.009796607 0.30321191 0.14531401 -0.47791574 -13.811753 0 738700 -13.811756 -13.811756 -0.25166574 -0.52519903 -0.046975231 -0.18282295 -13.811756 0 738800 -13.811757 -13.811757 0.057186365 0.064113441 -0.1443479 0.25179355 -13.811757 0 738900 -13.81176 -13.81176 0.0087038782 -0.00058663853 0.0022741958 0.024424077 -13.81176 0 739000 -13.81176 -13.81176 -0.0016915237 -0.0016998206 -0.0011290102 -0.0022457404 -13.81176 0 739100 -13.81176 -13.81176 1.1929715e-05 1.4446931e-05 1.3398908e-05 7.9433045e-06 -13.81176 0 739174 -13.81176 -13.81176 -2.9042306e-09 -3.8989592e-09 -1.3536679e-09 -3.4600647e-09 -13.81176 0 Loop time of 14.1754 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8114118772 -13.8117599963 -13.8117599963 Force two-norm initial, final = 0.0835376 4.70111e-10 Force max component initial, final = 0.0762632 1.18153e-10 Final line search alpha, max atom move = 0.5 5.90764e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.848 | 13.848 | 13.848 | 0.0 | 97.69 Neigh | 0.045857 | 0.045857 | 0.045857 | 0.0 | 0.32 Comm | 0.074984 | 0.074984 | 0.074984 | 0.0 | 0.53 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.01 Other | | 0.2056 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137341 ave 137341 max 137341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137341 Ave neighs/atom = 1183.97 Neighbor list builds = 21 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 : 739174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739174 -13.816116 -13.816116 -6.6051716 6.7613534 -7.4557162 -19.121152 -13.816116 0 739200 -13.816324 -13.816324 -0.24947347 -0.95169961 0.77116594 -0.56788674 -13.816324 0 739300 -13.816347 -13.816347 -0.13041599 -0.53004963 0.12590209 0.012899568 -13.816347 0 739400 -13.816347 -13.816347 -0.008954399 -0.078078062 0.074845768 -0.023630903 -13.816347 0 739500 -13.816347 -13.816347 -0.031529809 -0.083753078 -0.020923584 0.010087235 -13.816347 0 739600 -13.816347 -13.816347 -0.0064660157 0.003762531 -0.032974702 0.0098141239 -13.816347 0 739700 -13.816347 -13.816347 -0.0074415271 0.0040675917 -0.016921977 -0.0094701959 -13.816347 0 739800 -13.816347 -13.816347 -9.0687701e-05 -6.9535449e-05 0.00028971293 -0.00049224059 -13.816347 0 739900 -13.816347 -13.816347 -0.0036908199 -0.0047726098 -0.0029240971 -0.0033757529 -13.816347 0 740000 -13.816347 -13.816347 -0.0010577674 -0.0017790841 -0.00067804778 -0.00071617023 -13.816347 0 740070 -13.816347 -13.816347 -1.784021e-05 -8.8832215e-06 6.0020743e-06 -5.0639484e-05 -13.816347 0 Loop time of 17.9319 on 1 procs for 896 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8161161747 -13.8163471083 -13.8163471083 Force two-norm initial, final = 0.0710567 2.91602e-07 Force max component initial, final = 0.0618199 1.63731e-07 Final line search alpha, max atom move = 1 1.63731e-07 Iterations, force evaluations = 896 1789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.53 | 17.53 | 17.53 | 0.0 | 97.76 Neigh | 0.04496 | 0.04496 | 0.04496 | 0.0 | 0.25 Comm | 0.093901 | 0.093901 | 0.093901 | 0.0 | 0.52 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.00 Modify | 0.0012453 | 0.0012453 | 0.0012453 | 0.0 | 0.01 Other | | 0.2612 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137390 ave 137390 max 137390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137390 Ave neighs/atom = 1184.4 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 : 740070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740070 -13.818579 -13.818579 -3.2998926 7.273951 -7.2404396 -9.9331891 -13.818579 0 740100 -13.81864 -13.81864 2.7343206 1.4820925 4.214296 2.5065731 -13.81864 0 740200 -13.818644 -13.818644 0.012973152 -0.017336782 0.040853659 0.015402578 -13.818644 0 740300 -13.818644 -13.818644 0.018261067 -0.013363349 0.056006998 0.012139552 -13.818644 0 740400 -13.818644 -13.818644 0.014448997 0.015686314 0.0058877154 0.021772961 -13.818644 0 740500 -13.818644 -13.818644 0.00048299646 -0.00027173473 -0.00012909659 0.0018498207 -13.818644 0 740600 -13.818644 -13.818644 -8.9684065e-05 -0.0009320952 0.0006662244 -3.1813964e-06 -13.818644 0 740700 -13.818644 -13.818644 -4.2366246e-05 0.0013893085 -0.0015224042 5.9969481e-06 -13.818644 0 740773 -13.818644 -13.818644 4.0539614e-05 3.0258844e-05 -6.3015454e-06 9.7661544e-05 -13.818644 0 Loop time of 14.0927 on 1 procs for 703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8185793207 -13.8186435465 -13.8186435465 Force two-norm initial, final = 0.0466582 6.11835e-07 Force max component initial, final = 0.0321075 3.15689e-07 Final line search alpha, max atom move = 1 3.15689e-07 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.791 | 13.791 | 13.791 | 0.0 | 97.86 Neigh | 0.024273 | 0.024273 | 0.024273 | 0.0 | 0.17 Comm | 0.072958 | 0.072958 | 0.072958 | 0.0 | 0.52 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.01 Other | | 0.2032 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137366 ave 137366 max 137366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137366 Ave neighs/atom = 1184.19 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 : 740773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740773 -13.8176 -13.8176 1.6921297 7.2921552 -6.3761245 4.1603583 -13.8176 0 740800 -13.817612 -13.817612 -0.026827711 -0.048083978 -0.014911552 -0.017487602 -13.817612 0 740900 -13.817613 -13.817613 -0.023261522 -0.017370276 -0.0041204444 -0.048293846 -13.817613 0 741000 -13.817613 -13.817613 -0.031770968 -0.052510541 -0.033656137 -0.009146226 -13.817613 0 741100 -13.817613 -13.817613 -0.048721891 0.0037986623 -0.063167682 -0.086796653 -13.817613 0 741200 -13.817613 -13.817613 -0.00015619299 -0.00031359771 -8.0845355e-05 -7.4135899e-05 -13.817613 0 741300 -13.817613 -13.817613 -0.00035230491 -0.00027803026 -0.00014143963 -0.00063744484 -13.817613 0 741400 -13.817613 -13.817613 -1.4889859e-05 -1.6426828e-05 -6.1259724e-05 3.3016976e-05 -13.817613 0 741479 -13.817613 -13.817613 3.4281398e-11 3.1481484e-09 2.0755736e-08 -2.380104e-08 -13.817613 0 Loop time of 14.1512 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8175999019 -13.8176131216 -13.8176131216 Force two-norm initial, final = 0.0341916 5.48556e-10 Force max component initial, final = 0.0235682 1.14119e-10 Final line search alpha, max atom move = 0.5 5.70594e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.856 | 13.856 | 13.856 | 0.0 | 97.91 Neigh | 0.018995 | 0.018995 | 0.018995 | 0.0 | 0.13 Comm | 0.072209 | 0.072209 | 0.072209 | 0.0 | 0.51 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.01 Other | | 0.2027 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137358 ave 137358 max 137358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137358 Ave neighs/atom = 1184.12 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 : 741479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741479 -13.812705 -13.812705 7.5008555 6.5477015 -4.8345531 20.789418 -13.812705 0 741500 -13.812922 -13.812922 -0.85638127 3.5648062 1.9592849 -8.0932348 -13.812922 0 741600 -13.812947 -13.812947 0.053621516 0.14066797 -0.10161016 0.12180675 -13.812947 0 741700 -13.812947 -13.812947 0.013858471 0.010293871 0.043135544 -0.011854003 -13.812947 0 741800 -13.812948 -13.812948 0.0019793482 0.0010867559 -0.0003890392 0.0052403279 -13.812948 0 741900 -13.812948 -13.812948 -0.0094702898 -0.0073629794 -0.016354061 -0.0046938289 -13.812948 0 742000 -13.812948 -13.812948 -0.00017156702 -0.00014508787 -0.00028446247 -8.515071e-05 -13.812948 0 742100 -13.812948 -13.812948 -0.0001887637 -0.00024725103 -9.3045226e-05 -0.00022599483 -13.812948 0 742185 -13.812948 -13.812948 -1.6386026e-09 8.7830389e-09 -3.4495603e-08 2.0796757e-08 -13.812948 0 Loop time of 13.9925 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.812705462 -13.8129475119 -13.8129475119 Force two-norm initial, final = 0.0735583 7.97934e-09 Force max component initial, final = 0.0671949 1.68955e-09 Final line search alpha, max atom move = 0.5 8.44776e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.668 | 13.668 | 13.668 | 0.0 | 97.68 Neigh | 0.050097 | 0.050097 | 0.050097 | 0.0 | 0.36 Comm | 0.072521 | 0.072521 | 0.072521 | 0.0 | 0.52 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.01 Other | | 0.2011 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137310 ave 137310 max 137310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137310 Ave neighs/atom = 1183.71 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 : 742185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742185 -13.804613 -13.804613 12.736125 5.0706911 -3.0465817 36.184265 -13.804613 0 742200 -13.805165 -13.805165 -1.6845921 -3.08101 -2.165751 0.1929846 -13.805165 0 742300 -13.805284 -13.805284 -0.016882424 -0.66991198 -0.019471631 0.63873634 -13.805284 0 742400 -13.805289 -13.805289 -0.23339929 0.062359061 -0.48594679 -0.27661015 -13.805289 0 742500 -13.805291 -13.805291 -0.34056356 -0.19809887 -0.15188413 -0.67170767 -13.805291 0 742600 -13.805299 -13.805299 -0.0038206106 -0.0077220882 -0.0013910609 -0.0023486825 -13.805299 0 742700 -13.805299 -13.805299 -0.00057577493 6.4829603e-05 -0.00096676898 -0.00082538542 -13.805299 0 742778 -13.805299 -13.805299 -0.00031940109 -0.00064384503 0.00011692913 -0.00043128737 -13.805299 0 Loop time of 11.8541 on 1 procs for 593 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8046132156 -13.8052985175 -13.8052985175 Force two-norm initial, final = 0.121059 2.59211e-06 Force max component initial, final = 0.11698 2.08238e-06 Final line search alpha, max atom move = 1 2.08238e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.563 | 11.563 | 11.563 | 0.0 | 97.54 Neigh | 0.05827 | 0.05827 | 0.05827 | 0.0 | 0.49 Comm | 0.062208 | 0.062208 | 0.062208 | 0.0 | 0.52 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.01 Other | | 0.1697 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137278 ave 137278 max 137278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137278 Ave neighs/atom = 1183.43 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 : 742778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742778 -13.794794 -13.794794 16.076657 3.0898786 -1.51278 46.652873 -13.794794 0 742800 -13.795766 -13.795766 -2.5711207 -10.91349 -1.1906759 4.3908038 -13.795766 0 742900 -13.795878 -13.795878 -0.12963799 -0.9086207 0.77457699 -0.25487024 -13.795878 0 743000 -13.795879 -13.795879 -0.013165126 -0.018716719 -0.0039219668 -0.016856694 -13.795879 0 743100 -13.795879 -13.795879 -0.040486532 0.0012417358 -0.084822331 -0.037879001 -13.795879 0 743200 -13.795879 -13.795879 -0.0085852522 -0.0036657181 -0.0070497642 -0.015040274 -13.795879 0 743300 -13.795879 -13.795879 -0.0034333098 -0.035289722 -0.0078099912 0.032799784 -13.795879 0 743400 -13.795879 -13.795879 -0.00028900015 -0.00039704189 -0.004672424 0.0042024654 -13.795879 0 743500 -13.795879 -13.795879 0.00085905601 0.00063606988 0.0022037362 -0.00026263802 -13.795879 0 743600 -13.795879 -13.795879 -0.00027463132 -0.0069494954 0.002227515 0.0038980865 -13.795879 0 743700 -13.795879 -13.795879 -1.4794304e-05 5.1899351e-05 -6.9399874e-05 -2.6882389e-05 -13.795879 0 743800 -13.795879 -13.795879 -4.2592987e-07 -7.2398291e-06 3.9216061e-06 2.0404335e-06 -13.795879 0 743843 -13.795879 -13.795879 5.1890772e-08 1.583055e-07 1.2571876e-07 -1.2835195e-07 -13.795879 0 Loop time of 21.3837 on 1 procs for 1065 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7947940546 -13.795879297 -13.795879297 Force two-norm initial, final = 0.154518 4.02523e-09 Force max component initial, final = 0.150882 7.81721e-10 Final line search alpha, max atom move = 0.5 3.9086e-10 Iterations, force evaluations = 1065 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.901 | 20.901 | 20.901 | 0.0 | 97.74 Neigh | 0.061149 | 0.061149 | 0.061149 | 0.0 | 0.29 Comm | 0.11026 | 0.11026 | 0.11026 | 0.0 | 0.52 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.001497 | 0.001497 | 0.001497 | 0.0 | 0.01 Other | | 0.3093 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137318 ave 137318 max 137318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137318 Ave neighs/atom = 1183.78 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 : 743843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743843 -13.784611 -13.784611 17.433772 1.1610126 -0.40308227 51.543385 -13.784611 0 743900 -13.785842 -13.785842 -0.14435849 -0.16552308 -0.1119013 -0.15565108 -13.785842 0 744000 -13.785879 -13.785879 0.18141577 0.88147723 -0.18483979 -0.15239012 -13.785879 0 744100 -13.785882 -13.785882 -0.060055823 -0.19979723 0.06933474 -0.049704978 -13.785882 0 744200 -13.785883 -13.785883 0.42985889 0.80881771 -0.15715792 0.63791689 -13.785883 0 744300 -13.785883 -13.785883 0.00017690435 0.00029528846 0.0022853537 -0.0020499291 -13.785883 0 744400 -13.785883 -13.785883 3.4342875e-06 3.7850098e-05 -1.3272654e-07 -2.7414509e-05 -13.785883 0 744500 -13.785883 -13.785883 8.8990723e-07 1.8243264e-06 -9.4210381e-07 1.7874991e-06 -13.785883 0 744549 -13.785883 -13.785883 -1.3567165e-09 -2.3858411e-09 1.3941994e-09 -3.0785078e-09 -13.785883 0 Loop time of 14.2858 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.784610536 -13.7858831257 -13.7858831257 Force two-norm initial, final = 0.170288 1.73505e-09 Force max component initial, final = 0.16678 3.78413e-10 Final line search alpha, max atom move = 0.5 1.89207e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.927 | 13.927 | 13.927 | 0.0 | 97.49 Neigh | 0.073256 | 0.073256 | 0.073256 | 0.0 | 0.51 Comm | 0.076784 | 0.076784 | 0.076784 | 0.0 | 0.54 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.01 Other | | 0.2074 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137078 ave 137078 max 137078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137078 Ave neighs/atom = 1181.71 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 : 744549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744549 -13.774922 -13.774922 17.12364 -0.4445042 0.28063505 51.534789 -13.774922 0 744600 -13.776102 -13.776102 -3.6603552 -2.0778323 -9.3600609 0.45682756 -13.776102 0 744700 -13.776158 -13.776158 0.044758875 -0.31766818 0.43142612 0.020518689 -13.776158 0 744800 -13.776163 -13.776163 -0.09326041 -0.50492017 0.32622176 -0.10108282 -13.776163 0 744900 -13.776165 -13.776165 -0.093782323 -0.042597347 -0.075067464 -0.16368216 -13.776165 0 745000 -13.776168 -13.776168 -1.0326423 -1.3511434 -1.0977932 -0.64899034 -13.776168 0 745100 -13.776169 -13.776169 -0.035190127 -0.022330241 -0.041995924 -0.041244217 -13.776169 0 745200 -13.776169 -13.776169 -0.0021178167 9.2380037e-05 0.0021718799 -0.00861771 -13.776169 0 745300 -13.776169 -13.776169 0.0074579475 0.004657753 0.010672342 0.0070437477 -13.776169 0 745400 -13.776169 -13.776169 -0.0019710779 -0.0016132236 -0.0017395126 -0.0025604976 -13.776169 0 745500 -13.776169 -13.776169 0.0003250392 0.00042748826 -3.6872209e-05 0.00058450155 -13.776169 0 745600 -13.776169 -13.776169 -9.4198352e-05 -0.00014846538 0.00014350238 -0.00027763206 -13.776169 0 745612 -13.776169 -13.776169 3.8964117e-06 3.8873043e-06 3.5226385e-06 4.2792924e-06 -13.776169 0 Loop time of 21.4813 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7749223122 -13.776168612 -13.776168612 Force two-norm initial, final = 0.170216 8.55902e-08 Force max component initial, final = 0.166844 1.58518e-08 Final line search alpha, max atom move = 0.5 7.92589e-09 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.955 | 20.955 | 20.955 | 0.0 | 97.55 Neigh | 0.097073 | 0.097073 | 0.097073 | 0.0 | 0.45 Comm | 0.11436 | 0.11436 | 0.11436 | 0.0 | 0.53 Output | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.00 Modify | 0.0015063 | 0.0015063 | 0.0015063 | 0.0 | 0.01 Other | | 0.3127 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137044 ave 137044 max 137044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137044 Ave neighs/atom = 1181.41 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 : 745612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745612 -13.766154 -13.766154 15.844746 -1.5152345 0.60963191 48.43984 -13.766154 0 745700 -13.767226 -13.767226 -0.53174282 -0.47036904 -1.240427 0.11556756 -13.767226 0 745800 -13.767243 -13.767243 0.0066607359 -0.018521937 0.0080245082 0.030479637 -13.767243 0 745900 -13.767243 -13.767243 0.0020741477 0.016279481 0.021153267 -0.031210305 -13.767243 0 746000 -13.767243 -13.767243 0.0066142063 0.01452828 -0.011494739 0.016809078 -13.767243 0 746100 -13.767243 -13.767243 0.0015032502 0.0082001694 -0.0087221428 0.0050317241 -13.767243 0 746200 -13.767243 -13.767243 0.00033475998 0.00073451551 -0.00069264924 0.00096241367 -13.767243 0 746300 -13.767243 -13.767243 0.00012867532 0.00010792419 2.1325468e-05 0.00025677631 -13.767243 0 746318 -13.767243 -13.767243 -7.2915656e-09 1.6511737e-07 4.6890068e-08 -2.3388213e-07 -13.767243 0 Loop time of 14.0249 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7661536977 -13.7672429398 -13.7672429398 Force two-norm initial, final = 0.160067 3.59704e-08 Force max component initial, final = 0.156912 6.86645e-09 Final line search alpha, max atom move = 0.5 3.43323e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.697 | 13.697 | 13.697 | 0.0 | 97.66 Neigh | 0.050035 | 0.050035 | 0.050035 | 0.0 | 0.36 Comm | 0.074015 | 0.074015 | 0.074015 | 0.0 | 0.53 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.01 Other | | 0.2024 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137020 ave 137020 max 137020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137020 Ave neighs/atom = 1181.21 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 : 746318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746318 -13.765099 -13.765099 3.47324 0.84410924 -1.0778796 10.65349 -13.765099 0 746400 -13.765156 -13.765156 0.3083298 0.38062039 0.77120209 -0.22683308 -13.765156 0 746500 -13.765156 -13.765156 0.075813646 0.1870086 0.10523237 -0.064800033 -13.765156 0 746600 -13.765157 -13.765157 0.0079165471 0.026306045 0.042370335 -0.044926739 -13.765157 0 746700 -13.765157 -13.765157 0.0098948579 0.012037401 0.018350913 -0.00070374084 -13.765157 0 746800 -13.765157 -13.765157 -0.0060798511 0.0044465301 -0.0091498725 -0.013536211 -13.765157 0 746900 -13.765157 -13.765157 -0.0045318624 -0.0063924458 -0.0069328708 -0.00027027052 -13.765157 0 747000 -13.765157 -13.765157 0.0021440049 0.0022505202 -0.0007028898 0.0048843843 -13.765157 0 747100 -13.765157 -13.765157 -0.00015339127 7.6054636e-05 -0.00038041551 -0.00015581295 -13.765157 0 747200 -13.765157 -13.765157 -3.4528212e-05 -1.8140782e-06 -8.5729207e-05 -1.6041352e-05 -13.765157 0 747300 -13.765157 -13.765157 -2.3067235e-05 -8.7740929e-05 -9.5732849e-06 2.8112509e-05 -13.765157 0 747375 -13.765157 -13.765157 -6.1993959e-09 -3.1336415e-07 -2.3432993e-08 3.1819896e-07 -13.765157 0 Loop time of 21.1622 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7650987994 -13.7651567006 -13.7651567006 Force two-norm initial, final = 0.0354623 5.79431e-08 Force max component initial, final = 0.0345286 1.31162e-08 Final line search alpha, max atom move = 0.5 6.55808e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.72 | 20.72 | 20.72 | 0.0 | 97.91 Neigh | 0.02335 | 0.02335 | 0.02335 | 0.0 | 0.11 Comm | 0.10898 | 0.10898 | 0.10898 | 0.0 | 0.51 Output | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.00 Modify | 0.0014632 | 0.0014632 | 0.0014632 | 0.0 | 0.01 Other | | 0.3083 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136987 ave 136987 max 136987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136987 Ave neighs/atom = 1180.92 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 : 747375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747375 -13.756376 -13.756376 14.093206 -2.0487243 0.45184924 43.876492 -13.756376 0 747400 -13.757181 -13.757181 -0.6148514 -1.5655616 5.8380543 -6.1170468 -13.757181 0 747500 -13.75726 -13.75726 0.49050233 0.71963325 0.67650219 0.075371551 -13.75726 0 747600 -13.757262 -13.757262 -0.040140529 -0.1981413 -0.14600303 0.22372275 -13.757262 0 747700 -13.757263 -13.757263 -0.10725568 0.20270018 -0.21282727 -0.31163994 -13.757263 0 747800 -13.757265 -13.757265 0.018967924 0.022846258 0.026296275 0.0077612411 -13.757265 0 747900 -13.757265 -13.757265 -0.0069091023 -0.0057522131 -0.0028783443 -0.01209675 -13.757265 0 748000 -13.757265 -13.757265 -0.0024815396 -0.010585939 -0.0081464143 0.011287735 -13.757265 0 748100 -13.757265 -13.757265 -0.0010180556 -0.00049493673 -0.0014396804 -0.0011195496 -13.757265 0 748200 -13.757265 -13.757265 -0.0001475836 -8.1564192e-05 -0.00011291215 -0.00024827447 -13.757265 0 748300 -13.757265 -13.757265 1.0361715e-05 0.00011816954 5.7706444e-05 -0.00014479084 -13.757265 0 748400 -13.757265 -13.757265 1.1616599e-05 2.5525329e-06 6.0254359e-06 2.6271829e-05 -13.757265 0 748500 -13.757265 -13.757265 6.7748802e-06 1.137942e-05 2.8557744e-06 6.0894459e-06 -13.757265 0 748597 -13.757265 -13.757265 -3.5373523e-07 3.9687162e-07 -1.2382978e-06 -2.197795e-07 -13.757265 0 Loop time of 24.5819 on 1 procs for 1222 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7563764862 -13.7572651911 -13.7572651911 Force two-norm initial, final = 0.145072 4.29516e-09 Force max component initial, final = 0.142225 4.01572e-09 Final line search alpha, max atom move = 1 4.01572e-09 Iterations, force evaluations = 1222 2441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.014 | 24.014 | 24.014 | 0.0 | 97.69 Neigh | 0.078041 | 0.078041 | 0.078041 | 0.0 | 0.32 Comm | 0.12967 | 0.12967 | 0.12967 | 0.0 | 0.53 Output | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.00 Modify | 0.0016243 | 0.0016243 | 0.0016243 | 0.0 | 0.01 Other | | 0.3584 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136957 ave 136957 max 136957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136957 Ave neighs/atom = 1180.66 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 : 748597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748597 -13.749873 -13.749873 12.070425 -2.2616303 0.5196559 37.953248 -13.749873 0 748600 -13.749924 -13.749924 7.8174777 4.4127162 3.5245768 15.51514 -13.749924 0 748700 -13.750536 -13.750536 0.052060107 0.11748688 -0.097590582 0.13628402 -13.750536 0 748800 -13.750539 -13.750539 -0.0075982524 0.018963017 -0.050759498 0.009001724 -13.750539 0 748900 -13.750539 -13.750539 0.014827069 0.02914158 -0.0036339381 0.018973565 -13.750539 0 749000 -13.750539 -13.750539 -0.004553529 -0.031191111 -0.001816503 0.019347027 -13.750539 0 749100 -13.750539 -13.750539 -0.020169513 -0.020375738 -0.010299962 -0.029832839 -13.750539 0 749200 -13.750539 -13.750539 -0.00073699967 -7.7565098e-05 -0.0022841833 0.00015074945 -13.750539 0 749300 -13.750539 -13.750539 -0.00021628074 -0.00028642428 -0.00075797176 0.00039555381 -13.750539 0 749310 -13.750539 -13.750539 -1.8114149e-06 8.2934256e-05 -8.7312759e-05 -1.0557419e-06 -13.750539 0 Loop time of 14.231 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7498729761 -13.7505390476 -13.7505390476 Force two-norm initial, final = 0.125571 6.27488e-07 Force max component initial, final = 0.123087 2.83278e-07 Final line search alpha, max atom move = 0.5 1.41639e-07 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.888 | 13.888 | 13.888 | 0.0 | 97.59 Neigh | 0.06092 | 0.06092 | 0.06092 | 0.0 | 0.43 Comm | 0.074661 | 0.074661 | 0.074661 | 0.0 | 0.52 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.01 Other | | 0.2059 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136861 ave 136861 max 136861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136861 Ave neighs/atom = 1179.84 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 : 749310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749310 -13.744498 -13.744498 10.005945 -2.2206918 0.49893547 31.739592 -13.744498 0 749400 -13.744963 -13.744963 -0.55476427 -0.78695534 -0.18698194 -0.69035553 -13.744963 0 749500 -13.744965 -13.744965 -0.0082295166 0.17314883 -0.19890933 0.0010719483 -13.744965 0 749600 -13.744966 -13.744966 -0.23141947 -0.3633998 -0.23484672 -0.096011889 -13.744966 0 749700 -13.744967 -13.744967 0.041724945 0.0092216083 0.064857582 0.051095646 -13.744967 0 749800 -13.744967 -13.744967 0.0063637199 0.020234026 -0.010337176 0.0091943098 -13.744967 0 749900 -13.744967 -13.744967 0.00055807897 0.00066275237 0.00091942409 9.206045e-05 -13.744967 0 750000 -13.744967 -13.744967 0.00047251903 -0.00088622066 0.0024581742 -0.00015439644 -13.744967 0 750023 -13.744967 -13.744967 6.8857403e-05 0.00024243065 1.2195485e-05 -4.8053923e-05 -13.744967 0 Loop time of 14.5243 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.744497589 -13.7449670757 -13.7449670757 Force two-norm initial, final = 0.105086 1.23423e-06 Force max component initial, final = 0.102981 7.86916e-07 Final line search alpha, max atom move = 0.5 3.93458e-07 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.175 | 14.175 | 14.175 | 0.0 | 97.59 Neigh | 0.063087 | 0.063087 | 0.063087 | 0.0 | 0.43 Comm | 0.076392 | 0.076392 | 0.076392 | 0.0 | 0.53 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.01 Other | | 0.209 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136797 ave 136797 max 136797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136797 Ave neighs/atom = 1179.28 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 : 750023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750023 -13.7402 -13.7402 7.9403448 -2.0475833 0.42193841 25.446679 -13.7402 0 750100 -13.740503 -13.740503 0.0098036871 0.16875256 0.24036624 -0.37970774 -13.740503 0 750200 -13.740506 -13.740506 0.087512448 0.076615056 0.040340834 0.14558146 -13.740506 0 750300 -13.740506 -13.740506 0.094228168 0.063034173 0.018880943 0.20076939 -13.740506 0 750400 -13.740507 -13.740507 0.046419397 0.033666757 0.062975042 0.042616392 -13.740507 0 750500 -13.740507 -13.740507 0.0060707891 0.009401804 -0.0026444827 0.011455046 -13.740507 0 750600 -13.740507 -13.740507 0.0040427263 -0.0044460851 0.0054879606 0.011086303 -13.740507 0 750700 -13.740507 -13.740507 9.8914284e-05 -5.829691e-05 -0.00044672099 0.00080176075 -13.740507 0 750800 -13.740507 -13.740507 0.00010471622 -8.0902089e-05 -0.0002915387 0.00068658944 -13.740507 0 750891 -13.740507 -13.740507 0.00065027439 0.00041830116 0.00049588655 0.0010366355 -13.740507 0 Loop time of 17.4419 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 = -13.7402000464 -13.7405066712 -13.7405066712 Force two-norm initial, final = 0.0843292 4.0068e-06 Force max component initial, final = 0.0825951 3.36473e-06 Final line search alpha, max atom move = 1 3.36473e-06 Iterations, force evaluations = 868 1733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.044 | 17.044 | 17.044 | 0.0 | 97.72 Neigh | 0.055567 | 0.055567 | 0.055567 | 0.0 | 0.32 Comm | 0.089816 | 0.089816 | 0.089816 | 0.0 | 0.51 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.00 Modify | 0.0011978 | 0.0011978 | 0.0011978 | 0.0 | 0.01 Other | | 0.2515 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136877 ave 136877 max 136877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136877 Ave neighs/atom = 1179.97 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 : 750891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750891 -13.736928 -13.736928 6.0222743 -1.6564864 0.31786736 19.405442 -13.736928 0 750900 -13.737067 -13.737067 -8.9695792 -7.3683209 -10.463312 -9.0771051 -13.737067 0 751000 -13.737103 -13.737103 0.34550608 0.56147838 0.80306122 -0.32802135 -13.737103 0 751100 -13.737106 -13.737106 -0.30634482 -0.1839952 -0.24805094 -0.48698833 -13.737106 0 751200 -13.737107 -13.737107 0.069160521 0.11672755 0.21233741 -0.1215834 -13.737107 0 751300 -13.737108 -13.737108 0.11134863 0.11699384 0.081861842 0.13519022 -13.737108 0 751400 -13.737108 -13.737108 -0.00094264483 0.045107224 -0.058139045 0.010203886 -13.737108 0 751500 -13.737109 -13.737109 -0.0029289509 -0.0051501186 -0.053734257 0.050097523 -13.737109 0 751600 -13.737109 -13.737109 -0.015991374 -0.050062974 0.026037672 -0.02394882 -13.737109 0 751700 -13.737109 -13.737109 -0.013145015 -0.014397028 -0.015414589 -0.0096234291 -13.737109 0 751800 -13.737109 -13.737109 0.0053216694 0.00586619 0.0064473636 0.0036514544 -13.737109 0 751900 -13.737109 -13.737109 -0.00049152732 -0.00060252035 -0.00065566356 -0.00021639803 -13.737109 0 752000 -13.737109 -13.737109 -6.9899352e-06 5.2247861e-05 -5.9114829e-05 -1.4102838e-05 -13.737109 0 752100 -13.737109 -13.737109 3.2271657e-05 8.5888432e-05 -0.00012508444 0.00013601098 -13.737109 0 752200 -13.737109 -13.737109 1.3303921e-06 3.0142957e-06 -1.7552238e-07 1.152403e-06 -13.737109 0 752299 -13.737109 -13.737109 7.4953962e-11 -1.0768688e-08 -7.8059341e-09 1.8799484e-08 -13.737109 0 Loop time of 27.9484 on 1 procs for 1408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7369279214 -13.7371086 -13.7371086 Force two-norm initial, final = 0.0643367 1.83662e-10 Force max component initial, final = 0.0630062 6.1039e-11 Final line search alpha, max atom move = 0.5 3.05195e-11 Iterations, force evaluations = 1408 2814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.346 | 27.346 | 27.346 | 0.0 | 97.85 Neigh | 0.05328 | 0.05328 | 0.05328 | 0.0 | 0.19 Comm | 0.14305 | 0.14305 | 0.14305 | 0.0 | 0.51 Output | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.00 Modify | 0.0019345 | 0.0019345 | 0.0019345 | 0.0 | 0.01 Other | | 0.4035 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136781 ave 136781 max 136781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136781 Ave neighs/atom = 1179.15 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 : 752299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752299 -13.734638 -13.734638 4.1700644 -1.2522261 0.22578572 13.536633 -13.734638 0 752300 -13.734643 -13.734643 -2.572604 -3.2721902 -2.8380559 -1.607566 -13.734643 0 752400 -13.734728 -13.734728 0.0066248571 0.023644137 0.0015874573 -0.0053570224 -13.734728 0 752500 -13.734728 -13.734728 -0.0086776945 0.015106557 -0.00080934322 -0.040330297 -13.734728 0 752600 -13.734728 -13.734728 -0.00010882646 -5.9320824e-05 -0.00038638502 0.00011922646 -13.734728 0 752654 -13.734728 -13.734728 6.4901997e-08 2.247951e-06 -2.2839894e-06 2.3074439e-07 -13.734728 0 Loop time of 7.19151 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7346383854 -13.7347278182 -13.7347278182 Force two-norm initial, final = 0.0449106 1.58635e-07 Force max component initial, final = 0.0439619 3.4689e-08 Final line search alpha, max atom move = 0.5 1.73445e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0212 | 7.0212 | 7.0212 | 0.0 | 97.63 Neigh | 0.028095 | 0.028095 | 0.028095 | 0.0 | 0.39 Comm | 0.037863 | 0.037863 | 0.037863 | 0.0 | 0.53 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.01 Other | | 0.1037 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136725 ave 136725 max 136725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136725 Ave neighs/atom = 1178.66 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 : 752654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752654 -13.733301 -13.733301 2.4273157 -0.738862 0.12781866 7.8929905 -13.733301 0 752700 -13.733331 -13.733331 -0.029154976 0.074315231 -0.053122385 -0.10865778 -13.733331 0 752800 -13.733331 -13.733331 -0.092936484 -0.019165302 -0.19519863 -0.064445517 -13.733331 0 752900 -13.733331 -13.733331 -0.049570758 -0.050793112 -0.029474117 -0.068445044 -13.733331 0 753000 -13.733332 -13.733332 -0.015891768 0.029232462 -0.035625542 -0.041282223 -13.733332 0 753100 -13.733332 -13.733332 -0.01803996 -0.031738897 -0.023064329 0.00068334639 -13.733332 0 753200 -13.733332 -13.733332 0.0017267278 0.0019620064 0.0015716193 0.0016465577 -13.733332 0 753300 -13.733332 -13.733332 -0.0015637298 -0.001547123 -0.0011276348 -0.0020164317 -13.733332 0 753400 -13.733332 -13.733332 4.9739147e-05 -0.00059870606 0.00050761573 0.00024030777 -13.733332 0 753500 -13.733332 -13.733332 1.4189398e-06 1.7015066e-06 -9.5782022e-06 1.2133515e-05 -13.733332 0 753600 -13.733332 -13.733332 1.9123669e-08 8.338716e-08 -1.6011037e-08 -1.0005117e-08 -13.733332 0 753700 -13.733332 -13.733332 1.1510191e-08 1.9178577e-08 8.3602185e-09 6.9917777e-09 -13.733332 0 753732 -13.733332 -13.733332 -1.7135933e-08 -1.7277055e-08 -2.2722965e-08 -1.1407778e-08 -13.733332 0 Loop time of 21.5603 on 1 procs for 1078 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7333007338 -13.7333316164 -13.7333316164 Force two-norm initial, final = 0.0261899 1.02428e-10 Force max component initial, final = 0.0256379 7.38153e-11 Final line search alpha, max atom move = 1 7.38153e-11 Iterations, force evaluations = 1078 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.117 | 21.117 | 21.117 | 0.0 | 97.94 Neigh | 0.01527 | 0.01527 | 0.01527 | 0.0 | 0.07 Comm | 0.1108 | 0.1108 | 0.1108 | 0.0 | 0.51 Output | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.00 Modify | 0.001523 | 0.001523 | 0.001523 | 0.0 | 0.01 Other | | 0.3151 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136701 ave 136701 max 136701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136701 Ave neighs/atom = 1178.46 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753732 -13.732894 -13.732894 0.75607292 -0.19682 0.02621795 2.4388208 -13.732894 0 753800 -13.732897 -13.732897 0.054148205 0.046714059 0.051469052 0.064261504 -13.732897 0 753900 -13.732897 -13.732897 -0.00034693267 -0.007951108 0.0048366474 0.0020736626 -13.732897 0 754000 -13.732897 -13.732897 -8.4617878e-06 0.00015075651 -5.0008958e-05 -0.00012613291 -13.732897 0 754087 -13.732897 -13.732897 -7.6308432e-09 -9.6215577e-08 3.1401051e-08 4.1921997e-08 -13.732897 0 Loop time of 7.11586 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.732894366 -13.7328973535 -13.7328973535 Force two-norm initial, final = 0.0080825 1.03143e-08 Force max component initial, final = 0.00792256 2.6338e-09 Final line search alpha, max atom move = 0.5 1.3169e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9657 | 6.9657 | 6.9657 | 0.0 | 97.89 Neigh | 0.0091922 | 0.0091922 | 0.0091922 | 0.0 | 0.13 Comm | 0.036591 | 0.036591 | 0.036591 | 0.0 | 0.51 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.01 Other | | 0.1037 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136671 ave 136671 max 136671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136671 Ave neighs/atom = 1178.2 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754087 -13.733413 -13.733413 -0.90251557 0.23925063 -0.066931475 -2.8798659 -13.733413 0 754100 -13.733417 -13.733417 -0.85420142 -1.2012492 0.020848028 -1.3822031 -13.733417 0 754200 -13.733417 -13.733417 0.0057921796 0.0065628005 -0.027798873 0.038612611 -13.733417 0 754300 -13.733417 -13.733417 0.00848073 -0.011875103 0.010917737 0.026399555 -13.733417 0 754400 -13.733417 -13.733417 -0.012382804 -0.051762983 0.01621405 -0.001599479 -13.733417 0 754500 -13.733418 -13.733418 0.0069194191 0.0090763882 0.00080398725 0.010877882 -13.733418 0 754600 -13.733418 -13.733418 -0.00041276872 -0.0002760331 -0.00081893933 -0.00014333374 -13.733418 0 754700 -13.733418 -13.733418 -1.7357332e-05 1.9266827e-05 -2.7354031e-05 -4.3984792e-05 -13.733418 0 754793 -13.733418 -13.733418 -8.0673155e-10 -1.7612599e-08 3.0255159e-08 -1.5062754e-08 -13.733418 0 Loop time of 13.9421 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7334132724 -13.7334175204 -13.7334175204 Force two-norm initial, final = 0.00954814 4.13722e-09 Force max component initial, final = 0.0093556 8.82712e-10 Final line search alpha, max atom move = 0.5 4.41356e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.663 | 13.663 | 13.663 | 0.0 | 98.00 Neigh | 0.0049491 | 0.0049491 | 0.0049491 | 0.0 | 0.04 Comm | 0.071444 | 0.071444 | 0.071444 | 0.0 | 0.51 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.01 Other | | 0.2019 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136679 ave 136679 max 136679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136679 Ave neighs/atom = 1178.27 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754793 -13.734867 -13.734867 -2.478645 0.78020967 -0.16805038 -8.0480942 -13.734867 0 754800 -13.73489 -13.73489 -0.17401612 -0.35558082 -0.53912947 0.37266195 -13.73489 0 754900 -13.7349 -13.7349 0.37643905 0.11313804 0.49697009 0.51920902 -13.7349 0 755000 -13.734901 -13.734901 0.16011854 -0.033717067 0.30088163 0.21319104 -13.734901 0 755100 -13.734901 -13.734901 0.041472193 0.020916139 0.066446766 0.037053673 -13.734901 0 755200 -13.734901 -13.734901 -0.0031763226 -0.0016738538 -0.004182717 -0.0036723971 -13.734901 0 755300 -13.734901 -13.734901 0.00089692489 0.00024845309 0.0011476397 0.0012946819 -13.734901 0 755400 -13.734901 -13.734901 -0.00024727722 -0.00027395773 -0.00023573228 -0.00023214166 -13.734901 0 755499 -13.734901 -13.734901 -1.2897066e-08 -1.5441272e-07 -7.5929039e-08 1.9165057e-07 -13.734901 0 Loop time of 14.2341 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7348673137 -13.7349012072 -13.7349012072 Force two-norm initial, final = 0.0267153 2.54932e-08 Force max component initial, final = 0.0261442 4.11982e-09 Final line search alpha, max atom move = 0.5 2.05991e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.939 | 13.939 | 13.939 | 0.0 | 97.93 Neigh | 0.0137 | 0.0137 | 0.0137 | 0.0 | 0.10 Comm | 0.072349 | 0.072349 | 0.072349 | 0.0 | 0.51 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.01 Other | | 0.2075 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136807 ave 136807 max 136807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136807 Ave neighs/atom = 1179.37 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 : 755499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755499 -13.73728 -13.73728 -4.0218685 1.2380626 -0.22489236 -13.078776 -13.73728 0 755500 -13.737284 -13.737284 1.759935 2.9788059 2.4159243 -0.11492522 -13.737284 0 755600 -13.73737 -13.73737 -0.022953953 0.057533501 -0.13023795 0.0038425877 -13.73737 0 755700 -13.737371 -13.737371 -0.061279711 -0.029376659 -0.032772477 -0.12169 -13.737371 0 755800 -13.737371 -13.737371 -0.060332386 -0.13842864 -0.12595819 0.083389673 -13.737371 0 755900 -13.737371 -13.737371 0.045524779 -0.0063678165 0.18619362 -0.04325147 -13.737371 0 756000 -13.737372 -13.737372 0.00018333604 0.00040797699 -1.5891468e-05 0.00015792258 -13.737372 0 756100 -13.737372 -13.737372 0.00013696196 0.00034004048 0.00037490594 -0.00030406053 -13.737372 0 756200 -13.737372 -13.737372 -8.5510669e-07 -1.2072268e-06 -4.4922507e-07 -9.088682e-07 -13.737372 0 756300 -13.737372 -13.737372 1.5419377e-08 -3.0844764e-07 1.3839646e-07 2.1630931e-07 -13.737372 0 756400 -13.737372 -13.737372 1.8162599e-09 -2.2466906e-09 -1.5148716e-09 9.210342e-09 -13.737372 0 756500 -13.737372 -13.737372 1.4830246e-10 2.2473968e-10 2.2416895e-10 -4.0012595e-12 -13.737372 0 756534 -13.737372 -13.737372 3.0771403e-10 2.3128801e-10 2.351983e-10 4.5665579e-10 -13.737372 0 Loop time of 20.6302 on 1 procs for 1035 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7372797917 -13.7373715158 -13.7373715158 Force two-norm initial, final = 0.0434055 1.90077e-12 Force max component initial, final = 0.0424817 1.48328e-12 Final line search alpha, max atom move = 1 1.48328e-12 Iterations, force evaluations = 1035 2067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.213 | 20.213 | 20.213 | 0.0 | 97.98 Neigh | 0.011427 | 0.011427 | 0.011427 | 0.0 | 0.06 Comm | 0.10465 | 0.10465 | 0.10465 | 0.0 | 0.51 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.0014427 | 0.0014427 | 0.0014427 | 0.0 | 0.01 Other | | 0.299 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136735 ave 136735 max 136735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136735 Ave neighs/atom = 1178.75 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756534 -13.740685 -13.740685 -5.6232616 1.5486837 -0.31225918 -18.106209 -13.740685 0 756600 -13.740857 -13.740857 0.26938922 0.45069552 0.10216614 0.25530601 -13.740857 0 756700 -13.740863 -13.740863 0.085553311 0.15182356 -0.065962507 0.17079888 -13.740863 0 756800 -13.740863 -13.740863 0.043497314 0.11125413 0.0036593965 0.01557841 -13.740863 0 756900 -13.740863 -13.740863 0.0040362648 0.0097068127 0.0043145775 -0.0019125957 -13.740863 0 757000 -13.740863 -13.740863 0.0027292528 -0.0043073264 0.002545595 0.0099494896 -13.740863 0 757100 -13.740863 -13.740863 -0.006705823 -0.0059726083 -0.0096679347 -0.0044769262 -13.740863 0 757200 -13.740863 -13.740863 -3.1432038e-05 0.00018037302 0.00011736924 -0.00039203837 -13.740863 0 757240 -13.740863 -13.740863 -6.9068738e-09 -5.6077073e-08 8.7303637e-08 -5.1947186e-08 -13.740863 0 Loop time of 13.8652 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7406848499 -13.7408632969 -13.7408632969 Force two-norm initial, final = 0.0600346 2.66376e-08 Force max component initial, final = 0.058801 5.44177e-09 Final line search alpha, max atom move = 0.5 2.72089e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.553 | 13.553 | 13.553 | 0.0 | 97.75 Neigh | 0.03932 | 0.03932 | 0.03932 | 0.0 | 0.28 Comm | 0.072251 | 0.072251 | 0.072251 | 0.0 | 0.52 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.01 Other | | 0.1992 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136727 ave 136727 max 136727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136727 Ave neighs/atom = 1178.68 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 : 757240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757240 -13.745127 -13.745127 -7.2162242 1.7572995 -0.39690485 -23.009067 -13.745127 0 757300 -13.745413 -13.745413 -0.076450553 0.017305324 0.1031915 -0.34984849 -13.745413 0 757400 -13.745421 -13.745421 -0.018920681 0.0026893518 0.075135539 -0.13458694 -13.745421 0 757500 -13.745421 -13.745421 -0.032435649 -0.025034452 -0.046772672 -0.025499823 -13.745421 0 757600 -13.745421 -13.745421 0.003140122 0.032935112 0.0026660315 -0.026180777 -13.745421 0 757700 -13.745421 -13.745421 0.0011643047 -0.00016271584 -0.00081081465 0.0044664447 -13.745421 0 757800 -13.745421 -13.745421 0.000169337 4.3404736e-05 0.00017233826 0.00029226801 -13.745421 0 757900 -13.745421 -13.745421 1.610887e-05 1.1996545e-05 7.6944603e-06 2.8635604e-05 -13.745421 0 758000 -13.745421 -13.745421 3.8425079e-06 2.2704743e-06 2.7963794e-06 6.46067e-06 -13.745421 0 758050 -13.745421 -13.745421 7.9898084e-07 8.5339301e-07 9.2502835e-07 6.1852117e-07 -13.745421 0 Loop time of 16.1957 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 = -13.7451268672 -13.7454211033 -13.7454211033 Force two-norm initial, final = 0.076232 5.36551e-09 Force max component initial, final = 0.0747047 3.00247e-09 Final line search alpha, max atom move = 1 3.00247e-09 Iterations, force evaluations = 810 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.833 | 15.833 | 15.833 | 0.0 | 97.76 Neigh | 0.044678 | 0.044678 | 0.044678 | 0.0 | 0.28 Comm | 0.083914 | 0.083914 | 0.083914 | 0.0 | 0.52 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.00 Modify | 0.0011086 | 0.0011086 | 0.0011086 | 0.0 | 0.01 Other | | 0.2325 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136739 ave 136739 max 136739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136739 Ave neighs/atom = 1178.78 Neighbor list builds = 19 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 : 758050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758050 -13.750655 -13.750655 -8.8166606 1.8349991 -0.4607071 -27.824274 -13.750655 0 758100 -13.751069 -13.751069 3.3551874 3.1050125 4.707176 2.2533738 -13.751069 0 758200 -13.751094 -13.751094 -0.0038846831 0.022678628 -0.034224805 -0.0001078726 -13.751094 0 758300 -13.751094 -13.751094 9.0210105e-05 -0.0054643213 0.000420578 0.0053143736 -13.751094 0 758400 -13.751094 -13.751094 -0.01197131 0.00034778941 -0.022485767 -0.013775952 -13.751094 0 758500 -13.751094 -13.751094 0.00028395556 0.00068834163 -0.0004584484 0.00062197345 -13.751094 0 758600 -13.751094 -13.751094 -0.00035862729 0.0001676574 -0.00014851441 -0.0010950249 -13.751094 0 758700 -13.751094 -13.751094 -2.1065599e-05 -1.9651399e-05 -2.7441723e-05 -1.6103675e-05 -13.751094 0 758756 -13.751094 -13.751094 -1.3049567e-08 -2.7170447e-07 3.1045422e-07 -7.7898453e-08 -13.751094 0 Loop time of 14.1343 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7506554532 -13.7510944199 -13.7510944199 Force two-norm initial, final = 0.0921088 4.95561e-08 Force max component initial, final = 0.0903095 1.04835e-08 Final line search alpha, max atom move = 0.5 5.24177e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.769 | 13.769 | 13.769 | 0.0 | 97.41 Neigh | 0.083076 | 0.083076 | 0.083076 | 0.0 | 0.59 Comm | 0.076354 | 0.076354 | 0.076354 | 0.0 | 0.54 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.01 Other | | 0.2047 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136851 ave 136851 max 136851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136851 Ave neighs/atom = 1179.75 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 : 758756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758756 -13.757315 -13.757315 -10.324086 1.8123 -0.43697175 -32.347585 -13.757315 0 758800 -13.757891 -13.757891 0.10563894 -0.0011507164 0.50903925 -0.19097171 -13.757891 0 758900 -13.757923 -13.757923 0.10598053 0.0076524467 -0.00032322034 0.31061238 -13.757923 0 759000 -13.757924 -13.757924 -0.011472758 -0.025857605 -0.04263886 0.03407819 -13.757924 0 759100 -13.757924 -13.757924 -0.080595421 -0.11752685 -0.060709693 -0.06354972 -13.757924 0 759200 -13.757924 -13.757924 -0.0020929214 -0.0074473682 0.0046241207 -0.0034555168 -13.757924 0 759300 -13.757924 -13.757924 -0.0078862328 -0.0029630913 -0.012784647 -0.0079109603 -13.757924 0 759400 -13.757924 -13.757924 -0.0011977528 -0.0026331999 -0.0006830255 -0.00027703314 -13.757924 0 759462 -13.757924 -13.757924 -5.1742026e-07 -1.6174024e-06 1.3300776e-07 -6.7866166e-08 -13.757924 0 Loop time of 14.2358 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7573154624 -13.757924155 -13.757924155 Force two-norm initial, final = 0.107015 2.42569e-07 Force max component initial, final = 0.10495 4.02481e-08 Final line search alpha, max atom move = 0.5 2.01241e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.87 | 13.87 | 13.87 | 0.0 | 97.43 Neigh | 0.080627 | 0.080627 | 0.080627 | 0.0 | 0.57 Comm | 0.077061 | 0.077061 | 0.077061 | 0.0 | 0.54 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.01 Other | | 0.2068 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136931 ave 136931 max 136931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136931 Ave neighs/atom = 1180.44 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759462 -13.765119 -13.765119 -11.80867 1.5493717 -0.42911543 -36.546266 -13.765119 0 759500 -13.765862 -13.765862 -0.60174663 0.43503872 0.14925419 -2.3895328 -13.765862 0 759600 -13.765914 -13.765914 0.089799726 0.23847993 -0.25004031 0.28095956 -13.765914 0 759700 -13.765915 -13.765915 -0.0031383119 0.043065843 -0.081805157 0.029324378 -13.765915 0 759800 -13.765915 -13.765915 0.024822336 0.026879152 -0.043462855 0.091050711 -13.765915 0 759900 -13.765915 -13.765915 -0.016025657 -0.0113049 -0.032528702 -0.004243369 -13.765915 0 760000 -13.765915 -13.765915 0.013057569 0.011371115 0.02406734 0.0037342524 -13.765915 0 760100 -13.765915 -13.765915 -0.00046263836 -0.00069366968 -0.0043480501 0.0036538047 -13.765915 0 760200 -13.765915 -13.765915 -1.6116888e-05 -1.5969283e-05 1.8319563e-05 -5.0700945e-05 -13.765915 0 760300 -13.765915 -13.765915 5.3643811e-06 5.37745e-06 7.1210387e-07 1.000359e-05 -13.765915 0 760400 -13.765915 -13.765915 -1.1478361e-06 -1.2126577e-06 -6.1629635e-07 -1.6145542e-06 -13.765915 0 760401 -13.765915 -13.765915 -6.7741116e-07 -1.5096104e-06 -3.8628691e-06 3.340246e-06 -13.765915 0 Loop time of 18.8588 on 1 procs for 939 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7651193393 -13.7659150597 -13.7659150597 Force two-norm initial, final = 0.12082 1.76114e-08 Force max component initial, final = 0.118519 1.25216e-08 Final line search alpha, max atom move = 1 1.25216e-08 Iterations, force evaluations = 939 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.398 | 18.398 | 18.398 | 0.0 | 97.56 Neigh | 0.083957 | 0.083957 | 0.083957 | 0.0 | 0.45 Comm | 0.10076 | 0.10076 | 0.10076 | 0.0 | 0.53 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.001266 | 0.001266 | 0.001266 | 0.0 | 0.01 Other | | 0.2742 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136969 ave 136969 max 136969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136969 Ave neighs/atom = 1180.77 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760401 -13.774017 -13.774017 -13.14582 0.98060607 -0.27825034 -40.139817 -13.774017 0 760500 -13.774984 -13.774984 0.56117947 1.7899058 0.073682855 -0.18005022 -13.774984 0 760600 -13.774998 -13.774998 0.076963884 0.054830883 0.14584261 0.030218156 -13.774998 0 760700 -13.774998 -13.774998 -0.046866041 -0.12044217 0.015884926 -0.036040875 -13.774998 0 760800 -13.774998 -13.774998 0.0010363666 -0.00032202046 -0.0066626529 0.010093773 -13.774998 0 760900 -13.774998 -13.774998 0.0097861376 0.016667738 0.040954628 -0.028263953 -13.774998 0 761000 -13.774998 -13.774998 0.0034294304 0.004893767 -0.0040903651 0.0094848894 -13.774998 0 761100 -13.774998 -13.774998 0.0014162283 0.0012753779 0.004023869 -0.0010505621 -13.774998 0 761200 -13.774998 -13.774998 1.8661412e-05 5.5515882e-05 1.2628621e-05 -1.2160269e-05 -13.774998 0 761266 -13.774998 -13.774998 1.7654952e-07 -2.7662238e-07 1.6181721e-07 6.4445372e-07 -13.774998 0 Loop time of 17.3447 on 1 procs for 865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7740166938 -13.7749981474 -13.7749981474 Force two-norm initial, final = 0.132608 4.41492e-09 Force max component initial, final = 0.130106 2.08896e-09 Final line search alpha, max atom move = 1 2.08896e-09 Iterations, force evaluations = 865 1729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.92 | 16.92 | 16.92 | 0.0 | 97.55 Neigh | 0.078908 | 0.078908 | 0.078908 | 0.0 | 0.45 Comm | 0.092456 | 0.092456 | 0.092456 | 0.0 | 0.53 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.01 Other | | 0.2518 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137032 ave 137032 max 137032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137032 Ave neighs/atom = 1181.31 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761266 -13.783833 -13.783833 -14.155613 0.073933531 0.03938093 -42.580154 -13.783833 0 761300 -13.784856 -13.784856 -0.94366362 -1.0056396 -0.38481275 -1.4405386 -13.784856 0 761400 -13.784961 -13.784961 0.25885401 0.39065134 0.358139 0.027771688 -13.784961 0 761500 -13.784962 -13.784962 0.12972397 0.1485519 0.14773886 0.092881154 -13.784962 0 761600 -13.784962 -13.784962 0.02969899 -0.030419958 0.0025062271 0.1170107 -13.784962 0 761700 -13.784962 -13.784962 -0.019153209 -0.025013521 -0.018464331 -0.013981775 -13.784962 0 761800 -13.784962 -13.784962 -0.017231756 -0.030139077 -0.052058119 0.030501927 -13.784962 0 761900 -13.784962 -13.784962 0.00078882396 0.0013669346 -0.0025218723 0.0035214096 -13.784962 0 761991 -13.784962 -13.784962 -2.7140415e-07 3.6770429e-05 -1.0672855e-06 -3.6517356e-05 -13.784962 0 Loop time of 14.5274 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7838326393 -13.7849622506 -13.7849622506 Force two-norm initial, final = 0.140623 5.08398e-07 Force max component initial, final = 0.13794 1.19037e-07 Final line search alpha, max atom move = 0.5 5.95184e-08 Iterations, force evaluations = 725 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.181 | 14.181 | 14.181 | 0.0 | 97.62 Neigh | 0.057416 | 0.057416 | 0.057416 | 0.0 | 0.40 Comm | 0.077044 | 0.077044 | 0.077044 | 0.0 | 0.53 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.01 Other | | 0.2107 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137102 ave 137102 max 137102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137102 Ave neighs/atom = 1181.91 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 : 761991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761991 -13.794174 -13.794174 -14.560201 -1.242772 0.61663575 -43.054468 -13.794174 0 762000 -13.795083 -13.795083 17.074294 24.919754 29.535011 -3.2318829 -13.795083 0 762100 -13.795323 -13.795323 -0.89983132 -1.2015866 0.4272445 -1.9251519 -13.795323 0 762200 -13.795354 -13.795354 -0.0017260316 -0.0040920327 0.043353663 -0.044439725 -13.795354 0 762300 -13.795355 -13.795355 -0.048097486 0.079500613 -0.11171527 -0.1120778 -13.795355 0 762400 -13.795355 -13.795355 -0.039178201 -0.084016143 0.015203769 -0.048722229 -13.795355 0 762500 -13.795355 -13.795355 -0.021032061 -0.0045335569 -0.03444923 -0.024113395 -13.795355 0 762600 -13.795355 -13.795355 -0.0023254973 -0.0035166869 -0.0013936036 -0.0020662014 -13.795355 0 762700 -13.795355 -13.795355 8.1340624e-06 -0.00026695082 0.00029195492 -6.0192107e-07 -13.795355 0 762800 -13.795355 -13.795355 2.1729591e-05 -2.6064546e-05 5.8790951e-05 3.2462367e-05 -13.795355 0 762900 -13.795355 -13.795355 1.0008604e-05 3.3836361e-05 -1.3131297e-05 9.3207484e-06 -13.795355 0 763000 -13.795355 -13.795355 4.6900357e-05 4.7993778e-05 4.049117e-05 5.2216122e-05 -13.795355 0 763100 -13.795355 -13.795355 -5.1849849e-06 -6.2242826e-06 -5.9820688e-06 -3.3486034e-06 -13.795355 0 763200 -13.795355 -13.795355 -9.590499e-07 9.5885219e-06 6.6491746e-06 -1.9114846e-05 -13.795355 0 763300 -13.795355 -13.795355 1.6041702e-06 1.504099e-06 1.5398937e-06 1.7685178e-06 -13.795355 0 763399 -13.795355 -13.795355 -7.8855345e-10 2.3016604e-08 -2.3753236e-08 -1.6290282e-09 -13.795355 0 Loop time of 28.2443 on 1 procs for 1408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7941743201 -13.7953548773 -13.7953548773 Force two-norm initial, final = 0.142269 7.73206e-10 Force max component initial, final = 0.139396 1.51e-10 Final line search alpha, max atom move = 0.5 7.55e-11 Iterations, force evaluations = 1408 2809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.512 | 27.512 | 27.512 | 0.0 | 97.41 Neigh | 0.1762 | 0.1762 | 0.1762 | 0.0 | 0.62 Comm | 0.15014 | 0.15014 | 0.15014 | 0.0 | 0.53 Output | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.00 Modify | 0.0019271 | 0.0019271 | 0.0019271 | 0.0 | 0.01 Other | | 0.4036 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137326 ave 137326 max 137326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137326 Ave neighs/atom = 1183.84 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 : 763399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763399 -13.804316 -13.804316 -14.023998 -2.9624364 1.5471211 -40.656679 -13.804316 0 763400 -13.804356 -13.804356 5.550502 8.0753121 9.5999706 -1.0237767 -13.804356 0 763500 -13.805374 -13.805374 -0.14448169 0.1787294 -0.28337395 -0.3288005 -13.805374 0 763600 -13.805381 -13.805381 -0.038338909 -0.02847394 -0.0023124317 -0.084230354 -13.805381 0 763700 -13.805381 -13.805381 0.068301703 0.017912388 0.071013503 0.11597922 -13.805381 0 763800 -13.805381 -13.805381 -0.0034416856 0.0013305582 -0.001213419 -0.010442196 -13.805381 0 763900 -13.805381 -13.805381 -0.00081527426 0.0015482192 -0.00057477366 -0.0034192683 -13.805381 0 764000 -13.805381 -13.805381 0.00027552932 0.0016608164 -0.00015501372 -0.00067921469 -13.805381 0 764100 -13.805381 -13.805381 0.0006596158 0.0013692447 0.00026302799 0.00034657472 -13.805381 0 764200 -13.805381 -13.805381 0.0001201215 0.00068289079 9.5149079e-05 -0.00041767537 -13.805381 0 764300 -13.805381 -13.805381 -3.2158759e-06 -1.5541475e-06 -8.0084919e-06 -8.4988221e-08 -13.805381 0 764400 -13.805381 -13.805381 2.9239364e-07 -1.2446631e-06 1.2657891e-05 -1.0536047e-05 -13.805381 0 764455 -13.805381 -13.805381 -1.7640854e-08 -1.8343785e-07 3.0678126e-07 -1.7626598e-07 -13.805381 0 Loop time of 21.1299 on 1 procs for 1056 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8043160356 -13.8053811167 -13.8053811167 Force two-norm initial, final = 0.13472 1.58751e-09 Force max component initial, final = 0.131557 9.9217e-10 Final line search alpha, max atom move = 0.5 4.96085e-10 Iterations, force evaluations = 1056 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.611 | 20.611 | 20.611 | 0.0 | 97.54 Neigh | 0.10322 | 0.10322 | 0.10322 | 0.0 | 0.49 Comm | 0.11104 | 0.11104 | 0.11104 | 0.0 | 0.53 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.0014758 | 0.0014758 | 0.0014758 | 0.0 | 0.01 Other | | 0.3029 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137310 ave 137310 max 137310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137310 Ave neighs/atom = 1183.71 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 : 764455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764455 -13.813133 -13.813133 -12.062666 -4.946846 2.9568593 -34.198012 -13.813133 0 764500 -13.813839 -13.813839 -0.56281854 -0.44129212 -0.67276379 -0.57439971 -13.813839 0 764600 -13.813885 -13.813885 -0.095190271 -0.10114312 -0.081863654 -0.10256404 -13.813885 0 764700 -13.813886 -13.813886 -0.0083555507 -0.024123372 -0.01194772 0.011004439 -13.813886 0 764800 -13.813886 -13.813886 0.026256168 0.03013905 0.011263774 0.037365681 -13.813886 0 764900 -13.813886 -13.813886 -0.010140441 -0.00033962513 -0.029004135 -0.0010775624 -13.813886 0 765000 -13.813886 -13.813886 -0.00011404499 0.00029972392 0.00060513489 -0.0012469938 -13.813886 0 765100 -13.813886 -13.813886 7.6993008e-06 -5.3814555e-05 -4.5364376e-05 0.00012227683 -13.813886 0 765166 -13.813886 -13.813886 -7.6200753e-07 -1.9960871e-05 1.9160007e-05 -1.4851585e-06 -13.813886 0 Loop time of 14.3297 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8131332496 -13.8138857754 -13.8138857754 Force two-norm initial, final = 0.114486 1.91636e-07 Force max component initial, final = 0.1106 6.45249e-08 Final line search alpha, max atom move = 0.5 3.22624e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.947 | 13.947 | 13.947 | 0.0 | 97.33 Neigh | 0.10069 | 0.10069 | 0.10069 | 0.0 | 0.70 Comm | 0.076562 | 0.076562 | 0.076562 | 0.0 | 0.53 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 0.01 Other | | 0.2041 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137470 ave 137470 max 137470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137470 Ave neighs/atom = 1185.09 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 : 765166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765166 -13.819265 -13.819265 -8.3022562 -6.7453414 4.8540914 -23.015518 -13.819265 0 765200 -13.819572 -13.819572 -0.18263538 -0.29429536 -0.20657689 -0.047033881 -13.819572 0 765300 -13.819601 -13.819601 -0.04089014 0.70277239 0.056040229 -0.88148304 -13.819601 0 765400 -13.819603 -13.819603 0.054906056 0.19603323 -0.13337808 0.10206302 -13.819603 0 765500 -13.819603 -13.819603 -0.069397491 -0.081144898 -0.076351237 -0.050696337 -13.819603 0 765600 -13.819603 -13.819603 -0.002932223 -0.0054709672 0.00021388628 -0.0035395882 -13.819603 0 765700 -13.819603 -13.819603 0.0011396647 2.4581717e-05 0.0015341713 0.0018602411 -13.819603 0 765800 -13.819603 -13.819603 -7.8691704e-05 -5.398341e-05 -0.00013095449 -5.1137207e-05 -13.819603 0 765872 -13.819603 -13.819603 -1.5097375e-10 2.0907606e-08 -2.6864664e-08 5.5041372e-09 -13.819603 0 Loop time of 14.2787 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8192654602 -13.8196031266 -13.8196031266 Force two-norm initial, final = 0.0806463 3.08551e-09 Force max component initial, final = 0.0744028 8.98998e-10 Final line search alpha, max atom move = 0.5 4.49499e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.912 | 13.912 | 13.912 | 0.0 | 97.43 Neigh | 0.083358 | 0.083358 | 0.083358 | 0.0 | 0.58 Comm | 0.076139 | 0.076139 | 0.076139 | 0.0 | 0.53 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.01 Other | | 0.206 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137478 ave 137478 max 137478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137478 Ave neighs/atom = 1185.16 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 : 765872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765872 -13.82167 -13.82167 -3.2592153 -8.0976086 6.8850764 -8.5651138 -13.82167 0 765900 -13.821714 -13.821714 -0.18492485 0.3104228 -0.70831991 -0.15687746 -13.821714 0 766000 -13.821718 -13.821718 0.021987905 0.012777741 0.034836013 0.018349961 -13.821718 0 766100 -13.821718 -13.821718 -0.0023401628 0.00054869755 -0.0031503935 -0.0044187924 -13.821718 0 766200 -13.821718 -13.821718 -2.0352728e-05 -0.00031213209 -5.634812e-05 0.00030742203 -13.821718 0 766226 -13.821718 -13.821718 -9.0604876e-06 -1.6921848e-05 4.6198197e-05 -5.6457812e-05 -13.821718 0 Loop time of 7.27886 on 1 procs for 354 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8216697332 -13.821717989 -13.821717989 Force two-norm initial, final = 0.0445037 2.87876e-07 Force max component initial, final = 0.027681 1.82466e-07 Final line search alpha, max atom move = 0.5 9.1233e-08 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.118 | 7.118 | 7.118 | 0.0 | 97.79 Neigh | 0.018301 | 0.018301 | 0.018301 | 0.0 | 0.25 Comm | 0.037613 | 0.037613 | 0.037613 | 0.0 | 0.52 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.01 Other | | 0.1043 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137486 ave 137486 max 137486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137486 Ave neighs/atom = 1185.22 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 : 766226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766226 -13.820319 -13.820319 2.031188 -8.6346778 8.5002634 6.2279784 -13.820319 0 766300 -13.820346 -13.820346 0.080252171 0.052044739 0.21433165 -0.025619871 -13.820346 0 766400 -13.820347 -13.820347 0.048156321 0.008875978 0.059177333 0.076415653 -13.820347 0 766500 -13.820347 -13.820347 0.052636868 0.017258095 0.035827259 0.10482525 -13.820347 0 766600 -13.820347 -13.820347 0.0011796359 0.0032131778 0.003563914 -0.0032381839 -13.820347 0 766700 -13.820347 -13.820347 7.0378392e-05 -0.00012825657 0.00037819605 -3.8804299e-05 -13.820347 0 766800 -13.820347 -13.820347 -7.6269338e-05 0.00040483093 -1.1989663e-05 -0.00062164928 -13.820347 0 766900 -13.820347 -13.820347 -2.0411304e-06 -1.6255191e-07 -1.2194583e-06 -4.741381e-06 -13.820347 0 766932 -13.820347 -13.820347 5.8150392e-10 9.7372408e-09 4.699433e-08 -5.4987059e-08 -13.820347 0 Loop time of 14.3282 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8203188296 -13.820347044 -13.820347044 Force two-norm initial, final = 0.0442312 4.13129e-09 Force max component initial, final = 0.0279029 9.29738e-10 Final line search alpha, max atom move = 0.5 4.64869e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.039 | 14.039 | 14.039 | 0.0 | 97.98 Neigh | 0.0094712 | 0.0094712 | 0.0094712 | 0.0 | 0.07 Comm | 0.072152 | 0.072152 | 0.072152 | 0.0 | 0.50 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.01 Other | | 0.2062 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137681 ave 137681 max 137681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137681 Ave neighs/atom = 1186.91 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766932 -13.816249 -13.816249 6.1298975 -8.436262 9.2229993 17.602955 -13.816249 0 767000 -13.816426 -13.816426 0.72967109 0.42566466 1.3924747 0.3708739 -13.816426 0 767100 -13.816428 -13.816428 0.043744206 0.0077048148 -0.0069459298 0.13047373 -13.816428 0 767200 -13.816428 -13.816428 0.07979748 0.070729642 -0.061986126 0.23064892 -13.816428 0 767300 -13.816428 -13.816428 0.027773476 -0.034988438 0.050035638 0.068273227 -13.816428 0 767400 -13.816429 -13.816429 0.009282727 0.0090727509 0.0078589258 0.010916504 -13.816429 0 767500 -13.816429 -13.816429 -0.0002157276 0.0038635632 0.0020940474 -0.0066047934 -13.816429 0 767600 -13.816429 -13.816429 -0.0085804086 -0.0061082106 -0.010081499 -0.0095515161 -13.816429 0 767700 -13.816429 -13.816429 -0.00013021152 -4.5494736e-05 -0.00020844569 -0.00013669413 -13.816429 0 767800 -13.816429 -13.816429 -3.5996858e-05 -2.157979e-05 -0.00011374032 2.732953e-05 -13.816429 0 767900 -13.816429 -13.816429 -2.3085264e-06 -2.8215473e-06 5.6183931e-06 -9.722425e-06 -13.816429 0 768000 -13.816429 -13.816429 2.2104681e-07 -4.225144e-07 9.3305475e-07 1.5260008e-07 -13.816429 0 768024 -13.816429 -13.816429 -6.6717844e-09 -1.4851353e-08 -1.5103716e-09 -3.6536281e-09 -13.816429 0 Loop time of 21.7925 on 1 procs for 1092 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.816248816 -13.8164286004 -13.8164286004 Force two-norm initial, final = 0.0708146 2.68073e-10 Force max component initial, final = 0.0568875 6.1883e-11 Final line search alpha, max atom move = 0.5 3.09415e-11 Iterations, force evaluations = 1092 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.322 | 21.322 | 21.322 | 0.0 | 97.84 Neigh | 0.042375 | 0.042375 | 0.042375 | 0.0 | 0.19 Comm | 0.11205 | 0.11205 | 0.11205 | 0.0 | 0.51 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.00 Modify | 0.0015011 | 0.0015011 | 0.0015011 | 0.0 | 0.01 Other | | 0.3139 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137713 ave 137713 max 137713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137713 Ave neighs/atom = 1187.18 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 : 768024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768024 -13.81085 -13.81085 8.4747961 -7.6475142 9.0259218 24.045981 -13.81085 0 768100 -13.811151 -13.811151 -0.75131405 -1.0463347 -1.0962997 -0.11130779 -13.811151 0 768200 -13.811161 -13.811161 -0.18414901 -0.28640586 -0.35968492 0.093643756 -13.811161 0 768300 -13.811163 -13.811163 -0.22102274 -0.35349068 0.037063292 -0.34664085 -13.811163 0 768400 -13.811168 -13.811168 -0.16465935 -0.71151554 0.57217336 -0.35463586 -13.811168 0 768500 -13.811169 -13.811169 -0.0019784541 0.00077325486 -0.002075508 -0.0046331091 -13.811169 0 768600 -13.811169 -13.811169 -0.0014462986 -0.0005088658 -0.0033056302 -0.00052439989 -13.811169 0 768700 -13.811169 -13.811169 -5.4143466e-06 -1.0482377e-05 -8.3471524e-06 2.5864899e-06 -13.811169 0 768740 -13.811169 -13.811169 -6.1706672e-07 -2.4253183e-07 -1.1205313e-06 -4.88137e-07 -13.811169 0 Loop time of 14.4904 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8108501547 -13.8111685132 -13.8111685132 Force two-norm initial, final = 0.0881669 5.13688e-09 Force max component initial, final = 0.0777237 3.62236e-09 Final line search alpha, max atom move = 0.5 1.81118e-09 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.166 | 14.166 | 14.166 | 0.0 | 97.76 Neigh | 0.039634 | 0.039634 | 0.039634 | 0.0 | 0.27 Comm | 0.074502 | 0.074502 | 0.074502 | 0.0 | 0.51 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.01 Other | | 0.2087 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137561 ave 137561 max 137561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137561 Ave neighs/atom = 1185.87 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 : 768740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768740 -13.805228 -13.805228 9.1232837 -6.6095038 8.1467588 25.832596 -13.805228 0 768800 -13.805566 -13.805566 0.4673661 0.27346569 2.8916811 -1.7630485 -13.805566 0 768900 -13.805586 -13.805586 0.34571677 0.26210863 0.6435976 0.13144408 -13.805586 0 769000 -13.805586 -13.805586 0.10493068 0.045239801 0.12138418 0.14816805 -13.805586 0 769100 -13.805586 -13.805586 0.0059944388 0.01699733 0.0041708975 -0.0031849115 -13.805586 0 769200 -13.805586 -13.805586 0.00036500623 0.012027489 0.0071941459 -0.018126616 -13.805586 0 769300 -13.805586 -13.805586 -0.0038655754 -0.0045906618 0.0017440078 -0.008750072 -13.805586 0 769400 -13.805586 -13.805586 -0.003316062 -0.0043408091 -0.0017533914 -0.0038539855 -13.805586 0 769446 -13.805586 -13.805586 2.9669509e-07 1.0270344e-06 -8.2412303e-07 6.8717391e-07 -13.805586 0 Loop time of 14.0707 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.805227776 -13.8055861902 -13.8055861902 Force two-norm initial, final = 0.0918332 1.52665e-06 Force max component initial, final = 0.08352 3.72533e-07 Final line search alpha, max atom move = 0.5 1.86267e-07 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.723 | 13.723 | 13.723 | 0.0 | 97.53 Neigh | 0.070352 | 0.070352 | 0.070352 | 0.0 | 0.50 Comm | 0.074162 | 0.074162 | 0.074162 | 0.0 | 0.53 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.01 Other | | 0.2015 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137449 ave 137449 max 137449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137449 Ave neighs/atom = 1184.91 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 : 769446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769446 -13.800063 -13.800063 8.6659192 -5.3728658 6.9619543 24.408669 -13.800063 0 769500 -13.800368 -13.800368 0.46391058 1.0516657 1.5398165 -1.1997505 -13.800368 0 769600 -13.800377 -13.800377 0.019552524 0.083999683 0.10150014 -0.12684225 -13.800377 0 769700 -13.800377 -13.800377 0.0031634254 0.012747038 -0.0060720032 0.0028152414 -13.800377 0 769800 -13.800377 -13.800377 -0.023238509 -0.019984062 -0.024241102 -0.025490363 -13.800377 0 769900 -13.800377 -13.800377 0.0017619507 0.00066237526 0.0028625895 0.0017608872 -13.800377 0 770000 -13.800377 -13.800377 -4.143017e-06 -3.7199688e-06 -4.1003876e-06 -4.6086945e-06 -13.800377 0 770100 -13.800377 -13.800377 4.2127653e-09 5.9125726e-09 8.4767647e-09 -1.7510416e-09 -13.800377 0 770167 -13.800377 -13.800377 -3.1876505e-10 -8.2183839e-10 -2.604295e-10 1.2597274e-10 -13.800377 0 Loop time of 14.4861 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.800062849 -13.8003770239 -13.8003770239 Force two-norm initial, final = 0.0854857 4.37801e-12 Force max component initial, final = 0.0789385 2.65886e-12 Final line search alpha, max atom move = 0.5 1.32943e-12 Iterations, force evaluations = 721 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.165 | 14.165 | 14.165 | 0.0 | 97.78 Neigh | 0.040427 | 0.040427 | 0.040427 | 0.0 | 0.28 Comm | 0.073712 | 0.073712 | 0.073712 | 0.0 | 0.51 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.01 Other | | 0.2056 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137345 ave 137345 max 137345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137345 Ave neighs/atom = 1184.01 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 : 770167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770167 -13.795726 -13.795726 7.3180147 -4.2647417 5.4779098 20.740876 -13.795726 0 770200 -13.795938 -13.795938 0.47658145 0.71377843 0.89614814 -0.18018222 -13.795938 0 770300 -13.795954 -13.795954 -0.048391477 -0.058628079 -0.086219488 -0.00032686242 -13.795954 0 770400 -13.795954 -13.795954 0.0061107625 -0.03916138 0.0053662542 0.052127413 -13.795954 0 770500 -13.795954 -13.795954 0.053868815 0.064910907 0.0051213907 0.091574148 -13.795954 0 770600 -13.795954 -13.795954 0.0010014965 0.00076300573 -0.0021995986 0.0044410823 -13.795954 0 770700 -13.795954 -13.795954 0.00052206102 -0.0013544643 0.0035182697 -0.00059762236 -13.795954 0 770800 -13.795954 -13.795954 0.00014462792 0.00010154257 9.7882676e-05 0.00023445853 -13.795954 0 770873 -13.795954 -13.795954 -4.1565572e-06 -9.457818e-06 -2.4087803e-07 -2.7709756e-06 -13.795954 0 Loop time of 14.3259 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7957264514 -13.7959537822 -13.7959537822 Force two-norm initial, final = 0.0720931 6.06915e-07 Force max component initial, final = 0.0670951 1.29202e-07 Final line search alpha, max atom move = 0.5 6.46008e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.012 | 14.012 | 14.012 | 0.0 | 97.81 Neigh | 0.035614 | 0.035614 | 0.035614 | 0.0 | 0.25 Comm | 0.072932 | 0.072932 | 0.072932 | 0.0 | 0.51 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.01 Other | | 0.2045 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137297 ave 137297 max 137297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137297 Ave neighs/atom = 1183.59 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 : 770873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770873 -13.792403 -13.792403 5.6149059 -3.1426844 4.0406248 15.946777 -13.792403 0 770900 -13.792528 -13.792528 0.23805164 -0.018827083 -1.2827541 2.0157361 -13.792528 0 771000 -13.792539 -13.792539 0.27298121 0.24108743 0.25341417 0.32444203 -13.792539 0 771100 -13.792539 -13.792539 -0.031304896 0.050486849 -0.080135194 -0.064266345 -13.792539 0 771200 -13.792539 -13.792539 -0.035288638 -0.098127872 -0.015911896 0.0081738544 -13.792539 0 771300 -13.792539 -13.792539 -0.0011118171 0.00088294821 -5.4185856e-05 -0.0041642136 -13.792539 0 771400 -13.792539 -13.792539 -0.00014712883 -0.00013107993 -0.00028971698 -2.058959e-05 -13.792539 0 771500 -13.792539 -13.792539 -0.00011741538 -0.00030069861 -0.00029714098 0.00024559346 -13.792539 0 771583 -13.792539 -13.792539 1.365778e-06 1.4289099e-06 1.435824e-06 1.2326e-06 -13.792539 0 Loop time of 14.3321 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7924033232 -13.7925392235 -13.7925392235 Force two-norm initial, final = 0.0552195 6.9942e-08 Force max component initial, final = 0.0515988 1.41082e-08 Final line search alpha, max atom move = 0.5 7.05412e-09 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.011 | 14.011 | 14.011 | 0.0 | 97.76 Neigh | 0.036159 | 0.036159 | 0.036159 | 0.0 | 0.25 Comm | 0.075418 | 0.075418 | 0.075418 | 0.0 | 0.53 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.01 Other | | 0.2085 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137225 ave 137225 max 137225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137225 Ave neighs/atom = 1182.97 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 : 771583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771583 -13.790183 -13.790183 3.7539384 -2.0545864 2.6323773 10.684024 -13.790183 0 771600 -13.790236 -13.790236 2.6349943 3.317091 0.82757123 3.7603206 -13.790236 0 771700 -13.790245 -13.790245 0.022724499 0.024778881 0.020469115 0.022925502 -13.790245 0 771800 -13.790245 -13.790245 0.00015752115 -0.0021122889 0.00070242119 0.0018824312 -13.790245 0 771900 -13.790245 -13.790245 0.0018767547 -0.0021935128 0.0067041817 0.0011195951 -13.790245 0 772000 -13.790245 -13.790245 -3.253028e-05 0.00058058999 0.00037977539 -0.0010579562 -13.790245 0 772100 -13.790245 -13.790245 0.00085524043 0.0021321048 -0.00085313032 0.0012867468 -13.790245 0 772200 -13.790245 -13.790245 7.8990522e-05 0.00081690216 -0.00045591493 -0.00012401566 -13.790245 0 772289 -13.790245 -13.790245 2.3436123e-08 -3.1081469e-07 7.5153416e-07 -3.704111e-07 -13.790245 0 Loop time of 13.9233 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7901833059 -13.790244765 -13.790244765 Force two-norm initial, final = 0.0369081 9.58482e-08 Force max component initial, final = 0.0345767 2.27795e-08 Final line search alpha, max atom move = 0.5 1.13898e-08 Iterations, force evaluations = 706 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.62 | 13.62 | 13.62 | 0.0 | 97.82 Neigh | 0.02636 | 0.02636 | 0.02636 | 0.0 | 0.19 Comm | 0.073183 | 0.073183 | 0.073183 | 0.0 | 0.53 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.01 Other | | 0.2027 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137233 ave 137233 max 137233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137233 Ave neighs/atom = 1183.04 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 : 772289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772289 -13.789105 -13.789105 1.8246197 -0.98271962 1.2534963 5.2030823 -13.789105 0 772300 -13.789117 -13.789117 -0.24843964 -0.50822965 -0.066166867 -0.1709224 -13.789117 0 772400 -13.78912 -13.78912 -0.071791148 -0.091750852 -0.04606521 -0.077557383 -13.78912 0 772500 -13.78912 -13.78912 0.011117219 0.021476199 0.015233346 -0.0033578877 -13.78912 0 772600 -13.78912 -13.78912 0.0030437595 -0.018414679 0.015150673 0.012395285 -13.78912 0 772700 -13.78912 -13.78912 -0.00057715738 0.00056671403 -0.0030921902 0.00079400403 -13.78912 0 772800 -13.78912 -13.78912 -0.0016546675 -0.0015055769 -0.0025812512 -0.00087717447 -13.78912 0 772900 -13.78912 -13.78912 -0.00047133427 -0.00068077394 0.0001503481 -0.00088357697 -13.78912 0 772995 -13.78912 -13.78912 -6.9503437e-09 4.844203e-07 5.7901871e-07 -1.08429e-06 -13.78912 0 Loop time of 14.1791 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7891053989 -13.7891201624 -13.7891201624 Force two-norm initial, final = 0.0179426 2.58438e-08 Force max component initial, final = 0.0168409 6.90538e-09 Final line search alpha, max atom move = 0.5 3.45269e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.886 | 13.886 | 13.886 | 0.0 | 97.93 Neigh | 0.013697 | 0.013697 | 0.013697 | 0.0 | 0.10 Comm | 0.072863 | 0.072863 | 0.072863 | 0.0 | 0.51 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.00 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.01 Other | | 0.2051 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137177 ave 137177 max 137177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137177 Ave neighs/atom = 1182.56 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772995 -13.789184 -13.789184 -0.094027359 0.063779834 -0.059672285 -0.28618963 -13.789184 0 773000 -13.789185 -13.789185 0.0064569367 0.028810174 0.025180776 -0.03462014 -13.789185 0 773100 -13.789185 -13.789185 0.0037569916 -0.00077543731 -0.0019058995 0.013952312 -13.789185 0 773200 -13.789185 -13.789185 0.00052750623 -0.0016154295 -0.00071777573 0.0039157239 -13.789185 0 773300 -13.789185 -13.789185 0.00020070715 -0.00021487951 -0.00018775933 0.0010047603 -13.789185 0 773400 -13.789185 -13.789185 2.1728418e-06 0.00021115053 -0.00024046644 3.583443e-05 -13.789185 0 773500 -13.789185 -13.789185 -0.00010981403 4.7278368e-05 -0.00027350534 -0.00010321513 -13.789185 0 773600 -13.789185 -13.789185 -0.00022656772 -0.00020622797 -0.00023051365 -0.00024296154 -13.789185 0 773700 -13.789185 -13.789185 -4.2586704e-08 -4.9817989e-08 9.2367516e-08 -1.7030964e-07 -13.789185 0 773701 -13.789185 -13.789185 -4.2586704e-08 -4.9817989e-08 9.2367516e-08 -1.7030964e-07 -13.789185 0 Loop time of 14.1923 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7891844902 -13.7891845346 -13.7891845346 Force two-norm initial, final = 0.000985541 4.23957e-08 Force max component initial, final = 0.000926372 8.20551e-09 Final line search alpha, max atom move = 0.5 4.10276e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.913 | 13.913 | 13.913 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072374 | 0.072374 | 0.072374 | 0.0 | 0.51 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.01 Other | | 0.2059 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137159 ave 137159 max 137159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137159 Ave neighs/atom = 1182.41 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773701 -13.790419 -13.790419 -1.9212229 1.1173836 -1.3265928 -5.5544596 -13.790419 0 773800 -13.790437 -13.790437 -0.0015057909 0.027766329 -0.0043984829 -0.027885219 -13.790437 0 773900 -13.790437 -13.790437 0.0011159267 0.0025259599 -0.011840818 0.012662638 -13.790437 0 774000 -13.790437 -13.790437 -0.0015802168 -0.0019233149 -0.0018385186 -0.00097881681 -13.790437 0 774100 -13.790437 -13.790437 -6.0587367e-05 -0.00057230381 0.00021036405 0.00018017766 -13.790437 0 774200 -13.790437 -13.790437 7.912371e-05 0.00026164278 -5.2449848e-05 2.8178198e-05 -13.790437 0 774300 -13.790437 -13.790437 -0.00034859259 -0.00045530766 -0.00022715321 -0.0003633169 -13.790437 0 774400 -13.790437 -13.790437 -5.5030727e-07 -3.1912497e-05 2.1579688e-05 8.6818869e-06 -13.790437 0 774412 -13.790437 -13.790437 4.7848785e-08 -2.1035678e-07 -8.1114569e-07 1.1650488e-06 -13.790437 0 Loop time of 14.1345 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7904189586 -13.7904366726 -13.7904366726 Force two-norm initial, final = 0.0191941 1.05671e-08 Force max component initial, final = 0.0179793 3.77118e-09 Final line search alpha, max atom move = 0.5 1.88559e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.835 | 13.835 | 13.835 | 0.0 | 97.88 Neigh | 0.017408 | 0.017408 | 0.017408 | 0.0 | 0.12 Comm | 0.073669 | 0.073669 | 0.073669 | 0.0 | 0.52 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.01 Other | | 0.2071 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137159 ave 137159 max 137159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137159 Ave neighs/atom = 1182.41 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 : 774412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774412 -13.79279 -13.79279 -3.7483522 2.0838974 -2.6033325 -10.725622 -13.79279 0 774500 -13.792855 -13.792855 0.0098764292 0.058726851 0.0065440928 -0.035641656 -13.792855 0 774600 -13.792856 -13.792856 0.0046117697 0.0059876927 0.0047241439 0.0031234725 -13.792856 0 774700 -13.792856 -13.792856 -0.00019670269 0.0023350974 0.00086999189 -0.0037951973 -13.792856 0 774800 -13.792856 -13.792856 -8.8561119e-05 -0.00050169857 -0.00031370228 0.00054971749 -13.792856 0 774900 -13.792856 -13.792856 7.0497568e-06 4.0243071e-05 4.8172513e-05 -6.7266314e-05 -13.792856 0 774905 -13.792856 -13.792856 -0.00043247493 -0.00055210812 -0.00049335179 -0.00025196488 -13.792856 0 Loop time of 9.91988 on 1 procs for 493 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7927899484 -13.7928556611 -13.7928556611 Force two-norm initial, final = 0.0370305 2.53849e-06 Force max component initial, final = 0.0347154 1.78671e-06 Final line search alpha, max atom move = 1 1.78671e-06 Iterations, force evaluations = 493 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6979 | 9.6979 | 9.6979 | 0.0 | 97.76 Neigh | 0.026433 | 0.026433 | 0.026433 | 0.0 | 0.27 Comm | 0.050882 | 0.050882 | 0.050882 | 0.0 | 0.51 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.01 Other | | 0.1438 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137161 ave 137161 max 137161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137161 Ave neighs/atom = 1182.42 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 : 774905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774905 -13.79625 -13.79625 -5.3385341 3.0797427 -3.8039779 -15.291367 -13.79625 0 775000 -13.796387 -13.796387 0.27531709 0.21125415 0.077170582 0.53752654 -13.796387 0 775100 -13.796388 -13.796388 -0.013235121 0.0095739042 -0.031216206 -0.018063063 -13.796388 0 775200 -13.796388 -13.796388 0.013411853 0.0071264286 0.043389297 -0.010280167 -13.796388 0 775300 -13.796388 -13.796388 0.0020113496 -0.0010740291 0.0032265946 0.0038814834 -13.796388 0 775400 -13.796388 -13.796388 -4.1840965e-06 -0.0019097366 0.0050364943 -0.00313931 -13.796388 0 775500 -13.796388 -13.796388 -2.8984189e-05 -5.3211748e-06 9.1936642e-07 -8.2550759e-05 -13.796388 0 775600 -13.796388 -13.796388 0.00011352319 0.00017922556 3.7151924e-05 0.00012419209 -13.796388 0 775700 -13.796388 -13.796388 -2.6216869e-06 -3.5275528e-06 -3.5479136e-06 -7.8959422e-07 -13.796388 0 775800 -13.796388 -13.796388 1.1630817e-07 3.4123404e-07 3.1222461e-07 -3.0453415e-07 -13.796388 0 775900 -13.796388 -13.796388 3.3553382e-09 2.9126259e-09 2.4594075e-09 4.6939812e-09 -13.796388 0 776000 -13.796388 -13.796388 4.2668418e-11 5.1820862e-10 -5.0839106e-10 1.181877e-10 -13.796388 0 776082 -13.796388 -13.796388 -1.6874959e-10 -3.4697035e-11 -2.1660552e-10 -2.5494623e-10 -13.796388 0 Loop time of 23.5038 on 1 procs for 1177 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7962503972 -13.7963878426 -13.7963878426 Force two-norm initial, final = 0.0529383 1.24799e-12 Force max component initial, final = 0.0494867 8.25089e-13 Final line search alpha, max atom move = 1 8.25089e-13 Iterations, force evaluations = 1177 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.992 | 22.992 | 22.992 | 0.0 | 97.82 Neigh | 0.048531 | 0.048531 | 0.048531 | 0.0 | 0.21 Comm | 0.12122 | 0.12122 | 0.12122 | 0.0 | 0.52 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.0016282 | 0.0016282 | 0.0016282 | 0.0 | 0.01 Other | | 0.3397 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137109 ave 137109 max 137109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137109 Ave neighs/atom = 1181.97 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 : 776082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776082 -13.80069 -13.80069 -6.8019334 3.9478591 -5.0408351 -19.312824 -13.80069 0 776100 -13.800881 -13.800881 -0.30754065 -0.0052643835 -0.3272346 -0.59012298 -13.800881 0 776200 -13.800912 -13.800912 0.12831535 0.28837516 -0.16566735 0.26223824 -13.800912 0 776300 -13.800912 -13.800912 -0.1045957 -0.059055844 -0.14486604 -0.1098652 -13.800912 0 776400 -13.800912 -13.800912 -0.049713018 -0.062573378 -0.040402351 -0.046163324 -13.800912 0 776500 -13.800912 -13.800912 0.0030703539 0.0042061691 0.0019781017 0.0030267908 -13.800912 0 776600 -13.800912 -13.800912 -0.0033606911 -0.0039336309 -0.0039019358 -0.0022465066 -13.800912 0 776700 -13.800912 -13.800912 6.9347307e-07 4.6716259e-06 -2.0236554e-05 1.7645347e-05 -13.800912 0 776800 -13.800912 -13.800912 -1.4198505e-07 -1.8496723e-07 -2.9719444e-07 5.6206535e-08 -13.800912 0 776900 -13.800912 -13.800912 -1.6283325e-08 -1.0217901e-08 -2.333433e-08 -1.5297742e-08 -13.800912 0 777000 -13.800912 -13.800912 -3.679711e-10 -7.9983566e-10 -3.6602084e-10 6.1943187e-11 -13.800912 0 777009 -13.800912 -13.800912 8.8049392e-11 9.1717135e-11 5.6445448e-11 1.1598559e-10 -13.800912 0 Loop time of 18.4522 on 1 procs for 927 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8006896763 -13.8009119099 -13.8009119099 Force two-norm initial, final = 0.0670672 5.75509e-13 Force max component initial, final = 0.0624892 3.75299e-13 Final line search alpha, max atom move = 1 3.75299e-13 Iterations, force evaluations = 927 1849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.047 | 18.047 | 18.047 | 0.0 | 97.80 Neigh | 0.040947 | 0.040947 | 0.040947 | 0.0 | 0.22 Comm | 0.094874 | 0.094874 | 0.094874 | 0.0 | 0.51 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.0012708 | 0.0012708 | 0.0012708 | 0.0 | 0.01 Other | | 0.2676 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137125 ave 137125 max 137125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137125 Ave neighs/atom = 1182.11 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777009 -13.805891 -13.805891 -7.7903246 4.9463225 -6.2021366 -22.11516 -13.805891 0 777100 -13.806183 -13.806183 0.14779128 -0.26536768 0.21206622 0.4966753 -13.806183 0 777200 -13.806187 -13.806187 -0.13446631 -0.1615541 -0.039052982 -0.20279186 -13.806187 0 777300 -13.806188 -13.806188 0.011676701 0.045126785 -0.086934118 0.076837435 -13.806188 0 777400 -13.806189 -13.806189 -0.041633766 0.15531732 -0.031699286 -0.24851934 -13.806189 0 777500 -13.806189 -13.806189 -0.0013940867 -0.004828401 -0.000625286 0.0012714268 -13.806189 0 777600 -13.806189 -13.806189 -7.4074055e-06 -3.2394719e-05 3.2060764e-05 -2.1888262e-05 -13.806189 0 777700 -13.806189 -13.806189 -1.8723219e-07 -1.1839321e-07 -3.6678017e-07 -7.6523189e-08 -13.806189 0 777715 -13.806189 -13.806189 -2.0368729e-09 1.0491155e-09 -2.4484937e-09 -4.7112405e-09 -13.806189 0 Loop time of 14.2722 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8058913586 -13.8061891762 -13.8061891762 Force two-norm initial, final = 0.077424 1.43986e-09 Force max component initial, final = 0.0715392 3.06327e-10 Final line search alpha, max atom move = 0.5 1.53164e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.937 | 13.937 | 13.937 | 0.0 | 97.65 Neigh | 0.052001 | 0.052001 | 0.052001 | 0.0 | 0.36 Comm | 0.074873 | 0.074873 | 0.074873 | 0.0 | 0.52 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.01 Other | | 0.2071 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137217 ave 137217 max 137217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137217 Ave neighs/atom = 1182.91 Neighbor list builds = 23 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777715 -13.81145 -13.81145 -8.1641937 5.9254697 -7.2783108 -23.13974 -13.81145 0 777800 -13.811775 -13.811775 0.15471164 0.35681616 0.099379534 0.0079392354 -13.811775 0 777900 -13.811782 -13.811782 -0.026078172 -0.039139146 -0.00080453289 -0.038290836 -13.811782 0 778000 -13.811782 -13.811782 0.0015157087 0.0047266606 0.0057751407 -0.0059546752 -13.811782 0 778080 -13.811782 -13.811782 -4.1199112e-05 7.0423106e-05 -0.00012239045 -7.1629993e-05 -13.811782 0 Loop time of 7.35347 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8114499552 -13.8117818267 -13.8117818267 Force two-norm initial, final = 0.0822387 2.06916e-06 Force max component initial, final = 0.0748331 4.27856e-07 Final line search alpha, max atom move = 0.5 2.13928e-07 Iterations, force evaluations = 365 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1291 | 7.1291 | 7.1291 | 0.0 | 96.95 Neigh | 0.076228 | 0.076228 | 0.076228 | 0.0 | 1.04 Comm | 0.041358 | 0.041358 | 0.041358 | 0.0 | 0.56 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.01 Other | | 0.1062 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137399 ave 137399 max 137399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137399 Ave neighs/atom = 1184.47 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778080 -13.816676 -13.816676 -7.4867781 6.9007935 -8.0583524 -21.302775 -13.816676 0 778100 -13.816924 -13.816924 0.23769603 -0.1136076 0.22101641 0.6056793 -13.816924 0 778200 -13.816961 -13.816961 0.0028164186 0.13982516 -0.033037315 -0.098338584 -13.816961 0 778300 -13.816962 -13.816962 0.040737655 -0.066015259 0.14964754 0.03858068 -13.816962 0 778400 -13.816962 -13.816962 0.062554888 0.060254126 0.039222987 0.088187552 -13.816962 0 778500 -13.816962 -13.816962 0.0051265617 -0.048999168 0.043587407 0.020791446 -13.816962 0 778600 -13.816962 -13.816962 -0.0020156192 -0.0036165091 -0.00094086676 -0.0014894818 -13.816962 0 778700 -13.816962 -13.816962 -0.0017139397 -0.0012010368 -0.001719103 -0.0022216792 -13.816962 0 778799 -13.816962 -13.816962 -1.1844925e-05 3.0696038e-06 -2.3877566e-05 -1.4726813e-05 -13.816962 0 Loop time of 14.4158 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8166759784 -13.8169622067 -13.8169622067 Force two-norm initial, final = 0.0782872 4.92337e-07 Force max component initial, final = 0.068873 1.10988e-07 Final line search alpha, max atom move = 0.5 5.5494e-08 Iterations, force evaluations = 719 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.062 | 14.062 | 14.062 | 0.0 | 97.55 Neigh | 0.066742 | 0.066742 | 0.066742 | 0.0 | 0.46 Comm | 0.077262 | 0.077262 | 0.077262 | 0.0 | 0.54 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 0.01 Other | | 0.2086 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137503 ave 137503 max 137503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137503 Ave neighs/atom = 1185.37 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 : 778799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778799 -13.820526 -13.820526 -5.372028 7.7932161 -8.442301 -15.466999 -13.820526 0 778800 -13.820536 -13.820536 3.2432107 6.561547 1.3368104 1.8312748 -13.820536 0 778900 -13.820678 -13.820678 -0.22615106 0.0015500869 -0.38509317 -0.29491009 -13.820678 0 779000 -13.820679 -13.820679 0.027038632 0.028183119 -0.014587705 0.067520482 -13.820679 0 779100 -13.820679 -13.820679 0.0038965411 -0.00049257889 0.0037948243 0.0083873779 -13.820679 0 779163 -13.820679 -13.820679 9.9871401e-06 5.3625762e-06 1.5208987e-05 9.3898573e-06 -13.820679 0 Loop time of 7.40311 on 1 procs for 364 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.820525825 -13.820679428 -13.820679428 Force two-norm initial, final = 0.0631668 7.26126e-07 Force max component initial, final = 0.049993 1.47414e-07 Final line search alpha, max atom move = 0.5 7.37071e-08 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2206 | 7.2206 | 7.2206 | 0.0 | 97.53 Neigh | 0.034908 | 0.034908 | 0.034908 | 0.0 | 0.47 Comm | 0.039232 | 0.039232 | 0.039232 | 0.0 | 0.53 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.01 Other | | 0.1078 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137460 ave 137460 max 137460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137460 Ave neighs/atom = 1185 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 : 779163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779163 -13.821709 -13.821709 -1.4767052 8.4035892 -8.1625892 -4.6711157 -13.821709 0 779200 -13.821727 -13.821727 0.035789792 -0.20527426 0.14191094 0.1707327 -13.821727 0 779300 -13.821728 -13.821728 -0.014256527 -0.032455657 -0.025246567 0.014932643 -13.821728 0 779400 -13.821728 -13.821728 -0.020628761 -0.021605143 -0.035830343 -0.0044507958 -13.821728 0 779500 -13.821728 -13.821728 -0.0014841291 -0.00088413229 -0.00038962185 -0.0031786332 -13.821728 0 779600 -13.821728 -13.821728 9.8749563e-05 0.00093560762 3.2354465e-05 -0.00067171339 -13.821728 0 779700 -13.821728 -13.821728 -1.0829251e-05 -2.4803385e-05 -3.6122882e-05 2.8438513e-05 -13.821728 0 779800 -13.821728 -13.821728 -1.8494706e-06 -1.9032878e-06 9.1965541e-06 -1.2841678e-05 -13.821728 0 779879 -13.821728 -13.821728 -1.9164699e-09 -3.8239033e-09 5.5415261e-09 -7.4670325e-09 -13.821728 0 Loop time of 14.3937 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8217093195 -13.8217279413 -13.8217279413 Force two-norm initial, final = 0.0408839 4.84236e-10 Force max component initial, final = 0.0271577 1.01097e-10 Final line search alpha, max atom move = 0.5 5.05483e-11 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.091 | 14.091 | 14.091 | 0.0 | 97.90 Neigh | 0.018278 | 0.018278 | 0.018278 | 0.0 | 0.13 Comm | 0.073936 | 0.073936 | 0.073936 | 0.0 | 0.51 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.00 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.01 Other | | 0.2088 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137422 ave 137422 max 137422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137422 Ave neighs/atom = 1184.67 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779879 -13.819162 -13.819162 3.9923377 8.4152422 -7.0302112 10.591982 -13.819162 0 779900 -13.819222 -13.819222 -0.32388866 -0.46851313 -0.13222279 -0.37093006 -13.819222 0 780000 -13.819228 -13.819228 -0.19352444 -0.38615241 -0.17059815 -0.023822761 -13.819228 0 780100 -13.819229 -13.819229 -0.069652474 -0.11426076 -0.027480451 -0.067216207 -13.819229 0 780200 -13.81923 -13.81923 -0.042567884 0.012051937 -0.1416405 0.0018849111 -13.81923 0 780300 -13.81923 -13.81923 0.0010117799 0.0017849909 0.0017470556 -0.00049670667 -13.81923 0 780400 -13.81923 -13.81923 0.0002169114 6.9774156e-05 -0.00015191399 0.00073287404 -13.81923 0 780500 -13.81923 -13.81923 8.544736e-05 0.00017089381 5.1377847e-05 3.407042e-05 -13.81923 0 780585 -13.81923 -13.81923 1.2022597e-08 -4.9155925e-08 4.7961452e-08 3.7262264e-08 -13.81923 0 Loop time of 14.298 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8191615371 -13.8192299135 -13.8192299135 Force two-norm initial, final = 0.0498042 4.12078e-08 Force max component initial, final = 0.0342282 8.03425e-09 Final line search alpha, max atom move = 0.5 4.01713e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.004 | 14.004 | 14.004 | 0.0 | 97.94 Neigh | 0.013711 | 0.013711 | 0.013711 | 0.0 | 0.10 Comm | 0.072164 | 0.072164 | 0.072164 | 0.0 | 0.50 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.00 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.01 Other | | 0.207 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137358 ave 137358 max 137358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137358 Ave neighs/atom = 1184.12 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 : 780585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780585 -13.812759 -13.812759 9.865359 7.4882952 -5.3135352 27.421317 -13.812759 0 780600 -13.81309 -13.81309 -0.82599147 -1.3884796 -1.0178211 -0.071673705 -13.81309 0 780700 -13.81317 -13.81317 0.048958114 0.61456546 -0.10957167 -0.35811945 -13.81317 0 780800 -13.813171 -13.813171 -0.0016229591 -0.0085644894 0.010567706 -0.006872094 -13.813171 0 780900 -13.813171 -13.813171 0.00036281002 9.3727641e-05 -0.0020057754 0.0030004778 -13.813171 0 780960 -13.813171 -13.813171 3.4665062e-05 3.5445193e-05 2.708208e-05 4.1467912e-05 -13.813171 0 Loop time of 7.40362 on 1 procs for 375 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8127587803 -13.8131713771 -13.8131713771 Force two-norm initial, final = 0.0953398 1.04213e-06 Force max component initial, final = 0.0886232 1.90096e-07 Final line search alpha, max atom move = 0.5 9.50479e-08 Iterations, force evaluations = 375 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2087 | 7.2087 | 7.2087 | 0.0 | 97.37 Neigh | 0.04856 | 0.04856 | 0.04856 | 0.0 | 0.66 Comm | 0.039791 | 0.039791 | 0.039791 | 0.0 | 0.54 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.01 Other | | 0.1059 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137414 ave 137414 max 137414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137414 Ave neighs/atom = 1184.6 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 : 780960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780960 -13.803547 -13.803547 14.6834 5.7512056 -3.424267 41.723262 -13.803547 0 781000 -13.804392 -13.804392 2.3077466 1.8025226 4.9236906 0.19702652 -13.804392 0 781100 -13.804444 -13.804444 -0.07074356 -0.044291602 -0.11920402 -0.048735058 -13.804444 0 781200 -13.804445 -13.804445 0.060353507 -0.00080934327 0.107033 0.074836869 -13.804445 0 781300 -13.804445 -13.804445 0.031229126 0.064922218 0.010063353 0.018701807 -13.804445 0 781400 -13.804445 -13.804445 -0.0036312159 -0.0045411351 -0.0036167589 -0.0027357538 -13.804445 0 781500 -13.804445 -13.804445 0.0033131581 0.0053851332 -0.0019865619 0.0065409031 -13.804445 0 781600 -13.804445 -13.804445 8.3057662e-05 0.00022663264 0.00038567312 -0.00036313277 -13.804445 0 781615 -13.804445 -13.804445 -0.00019634222 -0.00037629967 -0.00030486865 9.2141655e-05 -13.804445 0 Loop time of 13.2163 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8035467805 -13.8044448195 -13.8044448195 Force two-norm initial, final = 0.139534 1.62195e-06 Force max component initial, final = 0.134885 1.21713e-06 Final line search alpha, max atom move = 1 1.21713e-06 Iterations, force evaluations = 655 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.889 | 12.889 | 12.889 | 0.0 | 97.53 Neigh | 0.066594 | 0.066594 | 0.066594 | 0.0 | 0.50 Comm | 0.069377 | 0.069377 | 0.069377 | 0.0 | 0.52 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.00 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.01 Other | | 0.1899 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137222 ave 137222 max 137222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137222 Ave neighs/atom = 1182.95 Neighbor list builds = 31 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781615 -13.793066 -13.793066 17.429822 3.5072208 -1.8478487 50.630095 -13.793066 0 781700 -13.794313 -13.794313 0.20142559 0.27434346 0.11124259 0.21869074 -13.794313 0 781800 -13.794326 -13.794326 -0.0094783443 -0.0050026213 -0.020101063 -0.0033313485 -13.794326 0 781900 -13.794326 -13.794326 -0.090429677 -0.014535714 -0.12719743 -0.12955589 -13.794326 0 782000 -13.794326 -13.794326 -0.00071623513 0.010619638 -0.013978039 0.0012096962 -13.794326 0 782100 -13.794326 -13.794326 -0.003876322 -0.010701316 -0.015547397 0.014619748 -13.794326 0 782200 -13.794326 -13.794326 0.00082014963 0.00072805341 0.0022608839 -0.00052848842 -13.794326 0 782300 -13.794326 -13.794326 -1.3236354e-05 6.9667896e-05 -6.4677488e-05 -4.4699468e-05 -13.794326 0 782327 -13.794326 -13.794326 -1.390427e-07 -1.025678e-07 -2.1183099e-07 -1.0272931e-07 -13.794326 0 Loop time of 14.4013 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7930657019 -13.7943264183 -13.7943264183 Force two-norm initial, final = 0.167746 4.67493e-08 Force max component initial, final = 0.163752 1.09073e-08 Final line search alpha, max atom move = 0.5 5.45364e-09 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.043 | 14.043 | 14.043 | 0.0 | 97.51 Neigh | 0.074824 | 0.074824 | 0.074824 | 0.0 | 0.52 Comm | 0.075401 | 0.075401 | 0.075401 | 0.0 | 0.52 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.01 Other | | 0.2066 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137230 ave 137230 max 137230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137230 Ave neighs/atom = 1183.02 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 : 782327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782327 -13.782558 -13.782558 18.222081 1.4154154 -0.740098 53.990925 -13.782558 0 782400 -13.783919 -13.783919 1.0922114 0.80848923 1.6304471 0.83769794 -13.783919 0 782500 -13.783937 -13.783937 -0.028559423 0.11123842 -0.2830366 0.086119911 -13.783937 0 782600 -13.783941 -13.783941 -0.056792064 0.0017722633 -0.11400633 -0.058142126 -13.783941 0 782700 -13.783941 -13.783941 0.00605093 -0.090936766 0.12268473 -0.013595173 -13.783941 0 782800 -13.783941 -13.783941 -0.00015519323 0.00031951297 -0.00047374162 -0.00031135102 -13.783941 0 782900 -13.783941 -13.783941 -2.5217886e-05 -9.4105142e-05 1.5959775e-05 2.4917099e-06 -13.783941 0 783000 -13.783941 -13.783941 -1.76797e-05 -7.1305515e-06 -2.9320576e-05 -1.6587974e-05 -13.783941 0 783033 -13.783941 -13.783941 -1.7289707e-09 -4.1500794e-08 3.6514615e-08 -2.0073315e-10 -13.783941 0 Loop time of 14.0898 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.782558172 -13.7839414936 -13.7839414936 Force two-norm initial, final = 0.178405 1.01861e-08 Force max component initial, final = 0.174714 1.82226e-09 Final line search alpha, max atom move = 0.5 9.1113e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.738 | 13.738 | 13.738 | 0.0 | 97.50 Neigh | 0.071327 | 0.071327 | 0.071327 | 0.0 | 0.51 Comm | 0.075875 | 0.075875 | 0.075875 | 0.0 | 0.54 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.01 Other | | 0.2037 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137094 ave 137094 max 137094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137094 Ave neighs/atom = 1181.84 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 : 783033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783033 -13.772741 -13.772741 17.548285 -0.25735983 -0.040221877 52.942438 -13.772741 0 783100 -13.774011 -13.774011 -1.2204184 0.10191573 -1.4322882 -2.3308828 -13.774011 0 783200 -13.774045 -13.774045 0.07085215 0.051166036 0.16249621 -0.0011057964 -13.774045 0 783300 -13.774046 -13.774046 0.042001694 0.06686592 0.0119223 0.047216863 -13.774046 0 783400 -13.774046 -13.774046 -0.057137647 -0.099060103 -0.10800746 0.035654624 -13.774046 0 783500 -13.774046 -13.774046 0.00033789423 0.00021680323 -1.7577882e-05 0.00081445734 -13.774046 0 783600 -13.774046 -13.774046 0.00040643943 0.00031147465 0.00048988286 0.00041796079 -13.774046 0 783700 -13.774046 -13.774046 7.3438694e-07 9.7486425e-07 2.0805862e-06 -8.5228966e-07 -13.774046 0 783800 -13.774046 -13.774046 1.1533348e-07 1.1213943e-07 1.0084072e-07 1.330203e-07 -13.774046 0 783900 -13.774046 -13.774046 -6.3160415e-10 -5.7531102e-10 2.3385413e-10 -1.5533556e-09 -13.774046 0 783923 -13.774046 -13.774046 6.0995851e-10 6.481027e-10 1.1438405e-09 3.7932355e-11 -13.774046 0 Loop time of 18.0214 on 1 procs for 890 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.77274128 -13.774045812 -13.774045812 Force two-norm initial, final = 0.174857 4.42811e-12 Force max component initial, final = 0.17142 3.70551e-12 Final line search alpha, max atom move = 1 3.70551e-12 Iterations, force evaluations = 890 1777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.557 | 17.557 | 17.557 | 0.0 | 97.42 Neigh | 0.10554 | 0.10554 | 0.10554 | 0.0 | 0.59 Comm | 0.09727 | 0.09727 | 0.09727 | 0.0 | 0.54 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.00 Modify | 0.0012643 | 0.0012643 | 0.0012643 | 0.0 | 0.01 Other | | 0.2602 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137004 ave 137004 max 137004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137004 Ave neighs/atom = 1181.07 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 : 783923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783923 -13.763947 -13.763947 16.043161 -1.3490895 0.33776078 49.140813 -13.763947 0 784000 -13.76505 -13.76505 -0.048386932 0.33109943 -0.99578473 0.51952451 -13.76505 0 784100 -13.765062 -13.765062 0.020348557 -0.43679869 0.15406765 0.34377671 -13.765062 0 784200 -13.765062 -13.765062 0.014310842 -0.04263219 0.030742091 0.054822625 -13.765062 0 784300 -13.765062 -13.765062 8.6690883e-05 -0.00011654481 -0.00058841804 0.0009650355 -13.765062 0 784400 -13.765062 -13.765062 -0.00011762441 -8.128295e-05 -0.00056913847 0.00029754819 -13.765062 0 784447 -13.765062 -13.765062 -3.3959926e-06 -1.8613154e-05 2.1789898e-05 -1.3364722e-05 -13.765062 0 Loop time of 10.7653 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 = -13.7639472729 -13.765061995 -13.765061995 Force two-norm initial, final = 0.162358 1.10738e-07 Force max component initial, final = 0.159203 7.06277e-08 Final line search alpha, max atom move = 1 7.06277e-08 Iterations, force evaluations = 524 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.465 | 10.465 | 10.465 | 0.0 | 97.21 Neigh | 0.085304 | 0.085304 | 0.085304 | 0.0 | 0.79 Comm | 0.05872 | 0.05872 | 0.05872 | 0.0 | 0.55 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.01 Other | | 0.1554 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136973 ave 136973 max 136973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136973 Ave neighs/atom = 1180.8 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 : 784447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784447 -13.763288 -13.763288 2.865564 0.68257162 -0.95968817 8.8738085 -13.763288 0 784500 -13.763328 -13.763328 -0.34359502 -1.8291405 -0.06453155 0.86288699 -13.763328 0 784600 -13.763329 -13.763329 -0.0026520248 -0.0014935305 0.0037288526 -0.010191396 -13.763329 0 784700 -13.763329 -13.763329 0.0015168522 0.0029365226 0.0031666793 -0.0015526452 -13.763329 0 784800 -13.763329 -13.763329 -1.6772278e-05 0.00036529929 -0.00061271655 0.00019710043 -13.763329 0 784900 -13.763329 -13.763329 4.3943851e-05 2.4668474e-05 3.5340458e-05 7.1822619e-05 -13.763329 0 785000 -13.763329 -13.763329 5.0344349e-09 4.5693705e-09 9.1453562e-09 1.3885781e-09 -13.763329 0 785078 -13.763329 -13.763329 -1.6454368e-10 -1.4061425e-10 -2.2060199e-10 -1.3241481e-10 -13.763329 0 Loop time of 12.4705 on 1 procs for 631 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7632883488 -13.7633285907 -13.7633285907 Force two-norm initial, final = 0.0295537 9.92213e-13 Force max component initial, final = 0.0287645 7.15168e-13 Final line search alpha, max atom move = 1 7.15168e-13 Iterations, force evaluations = 631 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.21 | 12.21 | 12.21 | 0.0 | 97.91 Neigh | 0.012807 | 0.012807 | 0.012807 | 0.0 | 0.10 Comm | 0.0647 | 0.0647 | 0.0647 | 0.0 | 0.52 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.00 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.01 Other | | 0.1816 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136933 ave 136933 max 136933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136933 Ave neighs/atom = 1180.46 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785078 -13.754557 -13.754557 14.137874 -1.9500264 0.29115894 44.072489 -13.754557 0 785100 -13.755357 -13.755357 -0.39888775 -0.32245945 -0.98877514 0.11457133 -13.755357 0 785200 -13.755449 -13.755449 -0.138109 0.020921569 -0.19188401 -0.24336456 -13.755449 0 785300 -13.755451 -13.755451 0.16450197 0.10403852 0.16236273 0.22710465 -13.755451 0 785400 -13.755451 -13.755451 -0.071414518 -0.15864819 0.05517093 -0.1107663 -13.755451 0 785500 -13.755451 -13.755451 -0.010207136 -0.010337298 -0.012259629 -0.0080244806 -13.755451 0 785600 -13.755451 -13.755451 8.8678831e-05 -0.00057829177 0.00039487247 0.00044945579 -13.755451 0 785700 -13.755451 -13.755451 -0.00016568254 2.833027e-05 -0.00058964062 6.4262737e-05 -13.755451 0 785784 -13.755451 -13.755451 -1.28473e-07 -1.1373954e-07 4.8491218e-08 -3.2017068e-07 -13.755451 0 Loop time of 14.3153 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7545572904 -13.7554511381 -13.7554511381 Force two-norm initial, final = 0.145702 8.72132e-08 Force max component initial, final = 0.142877 1.6137e-08 Final line search alpha, max atom move = 0.5 8.06852e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.963 | 13.963 | 13.963 | 0.0 | 97.54 Neigh | 0.067694 | 0.067694 | 0.067694 | 0.0 | 0.47 Comm | 0.075961 | 0.075961 | 0.075961 | 0.0 | 0.53 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.01 Other | | 0.2077 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136853 ave 136853 max 136853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136853 Ave neighs/atom = 1179.77 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 : 785784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785784 -13.748097 -13.748097 12.058426 -2.1815773 0.36260679 37.994247 -13.748097 0 785800 -13.748668 -13.748668 -12.320635 -5.3841498 -7.9493401 -23.628416 -13.748668 0 785900 -13.748754 -13.748754 0.59354593 -0.17970442 0.946946 1.0133962 -13.748754 0 786000 -13.748758 -13.748758 0.037070494 -0.26558641 0.086021392 0.2907765 -13.748758 0 786100 -13.74876 -13.74876 0.059144247 -0.27627721 0.31698982 0.13672013 -13.74876 0 786200 -13.748762 -13.748762 0.027285344 0.018446974 0.023788015 0.039621043 -13.748762 0 786300 -13.748762 -13.748762 0.0023856791 0.012311047 -0.011591909 0.0064378997 -13.748762 0 786400 -13.748762 -13.748762 0.00087714973 0.017638698 -0.014879017 -0.00012823092 -13.748762 0 786500 -13.748762 -13.748762 -1.7521916e-06 6.3958338e-05 -0.00011521241 4.5997502e-05 -13.748762 0 786509 -13.748762 -13.748762 -0.0026102901 -0.0052863387 -0.0019326207 -0.00061191097 -13.748762 0 Loop time of 14.7595 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7480965787 -13.7487620819 -13.7487620819 Force two-norm initial, final = 0.125686 1.84799e-05 Force max component initial, final = 0.123235 1.71549e-05 Final line search alpha, max atom move = 1 1.71549e-05 Iterations, force evaluations = 725 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.404 | 14.404 | 14.404 | 0.0 | 97.59 Neigh | 0.0664 | 0.0664 | 0.0664 | 0.0 | 0.45 Comm | 0.076767 | 0.076767 | 0.076767 | 0.0 | 0.52 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.01 Other | | 0.2113 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136765 ave 136765 max 136765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136765 Ave neighs/atom = 1179.01 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 : 786509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786509 -13.742769 -13.742769 9.9428715 -2.1587271 0.34148936 31.645852 -13.742769 0 786600 -13.743233 -13.743233 0.28268139 0.054517943 0.16227373 0.63125249 -13.743233 0 786700 -13.743234 -13.743234 0.11807679 0.23962737 0.1357503 -0.021147297 -13.743234 0 786800 -13.743234 -13.743234 0.10830011 0.21068922 -0.082642329 0.19685343 -13.743234 0 786900 -13.743235 -13.743235 -0.082567153 -0.099037546 -0.097694095 -0.050969818 -13.743235 0 787000 -13.743235 -13.743235 -0.01770225 -0.022053262 -0.015306412 -0.015747075 -13.743235 0 787100 -13.743235 -13.743235 -1.1971121e-06 0.0069475875 -0.00052625733 -0.0064249215 -13.743235 0 787200 -13.743235 -13.743235 0.00034625605 0.00052590803 0.00085563163 -0.00034277152 -13.743235 0 787221 -13.743235 -13.743235 -2.2247924e-05 -2.5679524e-05 -1.6698217e-05 -2.4366031e-05 -13.743235 0 Loop time of 14.2551 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7427686637 -13.7432350765 -13.7432350765 Force two-norm initial, final = 0.104763 6.59213e-07 Force max component initial, final = 0.10269 1.61263e-07 Final line search alpha, max atom move = 0.5 8.06313e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.91 | 13.91 | 13.91 | 0.0 | 97.58 Neigh | 0.063843 | 0.063843 | 0.063843 | 0.0 | 0.45 Comm | 0.075061 | 0.075061 | 0.075061 | 0.0 | 0.53 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.01 Other | | 0.2046 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136749 ave 136749 max 136749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136749 Ave neighs/atom = 1178.87 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 : 787221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787221 -13.738515 -13.738515 7.8775587 -1.9991351 0.28856873 25.343242 -13.738515 0 787300 -13.738809 -13.738809 -0.27474452 -0.58321243 0.029997563 -0.27101869 -13.738809 0 787400 -13.738816 -13.738816 0.2055229 0.012885292 0.45596214 0.14772125 -13.738816 0 787500 -13.738817 -13.738817 -0.059088953 0.035768263 -0.24082027 0.027785144 -13.738817 0 787600 -13.738819 -13.738819 -0.070997972 0.1027401 -0.12326221 -0.1924718 -13.738819 0 787700 -13.738819 -13.738819 -0.0032356809 -0.00015237661 0.00025225288 -0.0098069189 -13.738819 0 787800 -13.738819 -13.738819 0.003659189 0.0060432164 0.0043467939 0.00058755673 -13.738819 0 787900 -13.738819 -13.738819 0.0012522198 0.00047988425 0.00064056546 0.0026362098 -13.738819 0 788000 -13.738819 -13.738819 0.00071640348 0.0027344443 -0.00051000332 -7.5230496e-05 -13.738819 0 788100 -13.738819 -13.738819 -6.437523e-07 3.6258341e-07 -1.3136976e-06 -9.8014267e-07 -13.738819 0 788200 -13.738819 -13.738819 -2.0361784e-08 -1.2069642e-07 4.1737067e-08 1.7873999e-08 -13.738819 0 788300 -13.738819 -13.738819 1.0280149e-09 2.4367827e-09 2.3005518e-10 4.1720684e-10 -13.738819 0 788321 -13.738819 -13.738819 9.4205462e-12 -2.4716957e-11 -1.4628567e-13 5.3124881e-11 -13.738819 0 Loop time of 21.9706 on 1 procs for 1100 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7385149688 -13.7388186686 -13.7388186686 Force two-norm initial, final = 0.083973 7.91462e-13 Force max component initial, final = 0.0822694 1.85933e-13 Final line search alpha, max atom move = 0.5 9.29665e-14 Iterations, force evaluations = 1100 2197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.49 | 21.49 | 21.49 | 0.0 | 97.81 Neigh | 0.047894 | 0.047894 | 0.047894 | 0.0 | 0.22 Comm | 0.11284 | 0.11284 | 0.11284 | 0.0 | 0.51 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.0015414 | 0.0015414 | 0.0015414 | 0.0 | 0.01 Other | | 0.3178 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136821 ave 136821 max 136821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136821 Ave neighs/atom = 1179.49 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 : 788321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788321 -13.735281 -13.735281 5.9790926 -1.6152597 0.2504635 19.302074 -13.735281 0 788400 -13.735456 -13.735456 -0.57964638 -0.21058419 -1.0215112 -0.50684373 -13.735456 0 788500 -13.735459 -13.735459 -0.010349322 -0.021634181 -0.016163669 0.0067498844 -13.735459 0 788600 -13.735459 -13.735459 -0.0036005255 0.0024622465 -0.018504208 0.0052403848 -13.735459 0 788700 -13.735459 -13.735459 -0.00096320344 0.0007340932 -0.00071276152 -0.002910942 -13.735459 0 788800 -13.735459 -13.735459 0.00060730365 0.00099786452 0.0016754547 -0.00085140825 -13.735459 0 788900 -13.735459 -13.735459 0.00053672202 0.00086970819 0.00083467294 -9.4215054e-05 -13.735459 0 788994 -13.735459 -13.735459 -3.8927041e-06 5.9892981e-06 2.8584219e-06 -2.0525832e-05 -13.735459 0 Loop time of 13.4184 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 = -13.7352809633 -13.735459441 -13.735459441 Force two-norm initial, final = 0.0639836 1.01106e-07 Force max component initial, final = 0.0626781 6.66522e-08 Final line search alpha, max atom move = 1 6.66522e-08 Iterations, force evaluations = 673 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.115 | 13.115 | 13.115 | 0.0 | 97.74 Neigh | 0.037891 | 0.037891 | 0.037891 | 0.0 | 0.28 Comm | 0.069784 | 0.069784 | 0.069784 | 0.0 | 0.52 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.01 Other | | 0.1944 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136733 ave 136733 max 136733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136733 Ave neighs/atom = 1178.73 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 : 788994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788994 -13.733022 -13.733022 4.1136895 -1.2352544 0.14495521 13.431368 -13.733022 0 789000 -13.733079 -13.733079 -2.9984568 -2.4976507 -2.309468 -4.1882518 -13.733079 0 789100 -13.73311 -13.73311 0.078938661 0.16264721 -0.021058995 0.095227767 -13.73311 0 789200 -13.73311 -13.73311 0.0077036609 -0.03155831 -0.0010596181 0.055728911 -13.73311 0 789300 -13.73311 -13.73311 -2.844735e-05 -0.00044242454 0.00036142158 -4.3390861e-06 -13.73311 0 789400 -13.73311 -13.73311 0.00051967637 0.0013858121 0.00027993508 -0.0001067181 -13.73311 0 789500 -13.73311 -13.73311 4.2303395e-06 5.4851455e-06 1.2155338e-06 5.9903393e-06 -13.73311 0 789600 -13.73311 -13.73311 -1.0092424e-08 -1.086689e-08 -2.2562818e-08 3.1524375e-09 -13.73311 0 789700 -13.73311 -13.73311 1.6854456e-10 3.0088506e-10 2.7250972e-10 -6.7761088e-11 -13.73311 0 789702 -13.73311 -13.73311 -9.5528546e-11 -3.4907155e-10 -3.3825942e-10 4.0074533e-10 -13.73311 0 Loop time of 14.1084 on 1 procs for 708 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.733022265 -13.7331102122 -13.7331102122 Force two-norm initial, final = 0.0445576 2.55618e-12 Force max component initial, final = 0.0436253 1.30163e-12 Final line search alpha, max atom move = 0.5 6.50815e-13 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.804 | 13.804 | 13.804 | 0.0 | 97.84 Neigh | 0.022654 | 0.022654 | 0.022654 | 0.0 | 0.16 Comm | 0.073352 | 0.073352 | 0.073352 | 0.0 | 0.52 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.01 Other | | 0.2068 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136717 ave 136717 max 136717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136717 Ave neighs/atom = 1178.59 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 : 789702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789702 -13.731707 -13.731707 2.4120697 -0.6930662 0.10612523 7.8231501 -13.731707 0 789800 -13.731737 -13.731737 -0.0055706646 0.069761289 -0.05283518 -0.033638103 -13.731737 0 789900 -13.731737 -13.731737 0.0040713307 0.0042563972 0.0043963388 0.0035612561 -13.731737 0 790000 -13.731737 -13.731737 0.00039963595 0.0013077596 -0.00074548493 0.00063663317 -13.731737 0 790100 -13.731737 -13.731737 2.4038104e-05 2.9692676e-05 9.2565893e-06 3.3165048e-05 -13.731737 0 790200 -13.731737 -13.731737 1.0514859e-06 -1.6125541e-05 1.6018285e-06 1.767817e-05 -13.731737 0 790300 -13.731737 -13.731737 1.736681e-09 3.0867952e-08 -1.373514e-07 1.116935e-07 -13.731737 0 790400 -13.731737 -13.731737 -1.0207214e-08 -1.6161973e-08 -7.9938256e-09 -6.4658434e-09 -13.731737 0 790500 -13.731737 -13.731737 -7.257838e-10 -8.4822843e-10 -6.8274894e-10 -6.4637403e-10 -13.731737 0 790586 -13.731737 -13.731737 -2.9288475e-09 -3.0978139e-09 -4.2411937e-10 -5.2646094e-09 -13.731737 0 Loop time of 17.7062 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 = -13.7317066973 -13.7317369274 -13.7317369274 Force two-norm initial, final = 0.0259451 2.00021e-11 Force max component initial, final = 0.0254141 1.71025e-11 Final line search alpha, max atom move = 1 1.71025e-11 Iterations, force evaluations = 884 1765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.334 | 17.334 | 17.334 | 0.0 | 97.90 Neigh | 0.018425 | 0.018425 | 0.018425 | 0.0 | 0.10 Comm | 0.091175 | 0.091175 | 0.091175 | 0.0 | 0.51 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.01 Other | | 0.2608 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136653 ave 136653 max 136653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136653 Ave neighs/atom = 1178.04 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 : 790586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790586 -13.731314 -13.731314 0.72640667 -0.19407625 0.0081765197 2.3651197 -13.731314 0 790600 -13.731317 -13.731317 0.030743082 0.047587935 0.064001085 -0.019359775 -13.731317 0 790700 -13.731317 -13.731317 -0.027424076 0.030259536 0.024619849 -0.13715161 -13.731317 0 790800 -13.731317 -13.731317 -0.0064984776 -0.041403081 -0.002137323 0.024044972 -13.731317 0 790900 -13.731317 -13.731317 0.006505338 0.0032883496 0.011445003 0.0047826615 -13.731317 0 791000 -13.731317 -13.731317 -0.00031947719 -0.00028574012 -0.00039541637 -0.00027727509 -13.731317 0 791100 -13.731317 -13.731317 -5.0820631e-06 -1.6794259e-05 -3.7266999e-05 3.881507e-05 -13.731317 0 791173 -13.731317 -13.731317 -1.4120494e-07 4.87593e-07 9.7639392e-07 -1.8876017e-06 -13.731317 0 Loop time of 11.8023 on 1 procs for 587 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7313142328 -13.731317049 -13.731317049 Force two-norm initial, final = 0.00783955 9.83998e-09 Force max component initial, final = 0.00768405 6.13264e-09 Final line search alpha, max atom move = 1 6.13264e-09 Iterations, force evaluations = 587 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.558 | 11.558 | 11.558 | 0.0 | 97.93 Neigh | 0.010637 | 0.010637 | 0.010637 | 0.0 | 0.09 Comm | 0.060585 | 0.060585 | 0.060585 | 0.0 | 0.51 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.00 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.01 Other | | 0.1719 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136607 ave 136607 max 136607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136607 Ave neighs/atom = 1177.65 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791173 -13.731839 -13.731839 -0.93607578 0.22975831 -0.076043191 -2.9619425 -13.731839 0 791200 -13.731843 -13.731843 0.0023574756 -0.013033147 0.014629522 0.0054760511 -13.731843 0 791300 -13.731843 -13.731843 -0.00084956659 -0.001139758 -0.00028730344 -0.0011216384 -13.731843 0 791400 -13.731843 -13.731843 -0.00018346959 -9.7526214e-05 -0.00057123553 0.00011835297 -13.731843 0 791500 -13.731843 -13.731843 -3.5798492e-05 -4.9789294e-05 4.1471069e-05 -9.907725e-05 -13.731843 0 791553 -13.731843 -13.731843 9.8991595e-09 -4.8880894e-07 1.6801502e-06 -1.1616437e-06 -13.731843 0 Loop time of 7.63078 on 1 procs for 380 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7318385455 -13.7318429582 -13.7318429582 Force two-norm initial, final = 0.00981358 1.2321e-08 Force max component initial, final = 0.00962337 5.45862e-09 Final line search alpha, max atom move = 0.5 2.72931e-09 Iterations, force evaluations = 380 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4765 | 7.4765 | 7.4765 | 0.0 | 97.98 Neigh | 0.0038228 | 0.0038228 | 0.0038228 | 0.0 | 0.05 Comm | 0.038933 | 0.038933 | 0.038933 | 0.0 | 0.51 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.01 Other | | 0.1109 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136671 ave 136671 max 136671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136671 Ave neighs/atom = 1178.2 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791553 -13.73329 -13.73329 -2.4578761 0.79044805 -0.12844874 -8.0356277 -13.73329 0 791600 -13.733322 -13.733322 0.32814753 0.89735622 -0.38885186 0.47593824 -13.733322 0 791700 -13.733324 -13.733324 -0.013915748 -0.19868604 0.0863201 0.070618693 -13.733324 0 791800 -13.733324 -13.733324 0.071994314 0.090643824 0.061241887 0.064097232 -13.733324 0 791900 -13.733324 -13.733324 -0.052946729 -0.017421919 -0.0048926484 -0.13652562 -13.733324 0 792000 -13.733324 -13.733324 0.020841255 -0.02450347 0.07488862 0.012138616 -13.733324 0 792100 -13.733324 -13.733324 -0.018144191 -0.017582938 -0.019272511 -0.017577123 -13.733324 0 792200 -13.733324 -13.733324 0.0041456299 0.012615281 -0.0033570431 0.0031786516 -13.733324 0 792300 -13.733324 -13.733324 -0.0043839324 -0.0063433387 -0.0044462118 -0.0023622468 -13.733324 0 792400 -13.733324 -13.733324 -0.00087214608 -0.0036465269 -0.00063204856 0.0016621372 -13.733324 0 792500 -13.733324 -13.733324 -0.00020155584 -0.0023848865 0.00099916838 0.00078105061 -13.733324 0 792600 -13.733324 -13.733324 -3.6664191e-05 -0.0017114235 0.0014649293 0.00013650156 -13.733324 0 792629 -13.733324 -13.733324 -0.00013965728 -0.00036875573 0.00013136364 -0.00018157976 -13.733324 0 Loop time of 21.563 on 1 procs for 1076 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7332902894 -13.7333243711 -13.7333243711 Force two-norm initial, final = 0.0266808 1.82539e-06 Force max component initial, final = 0.0261068 1.1979e-06 Final line search alpha, max atom move = 0.5 5.9895e-07 Iterations, force evaluations = 1076 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.133 | 21.133 | 21.133 | 0.0 | 98.00 Neigh | 0.0090201 | 0.0090201 | 0.0090201 | 0.0 | 0.04 Comm | 0.10899 | 0.10899 | 0.10899 | 0.0 | 0.51 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.0015762 | 0.0015762 | 0.0015762 | 0.0 | 0.01 Other | | 0.3103 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136695 ave 136695 max 136695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136695 Ave neighs/atom = 1178.41 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792629 -13.735693 -13.735693 -4.028321 1.2136978 -0.18099955 -13.117661 -13.735693 0 792700 -13.735784 -13.735784 0.025589363 0.015821434 -0.040784862 0.10173152 -13.735784 0 792800 -13.735785 -13.735785 0.0086702118 0.015937833 0.01025672 -0.0001839175 -13.735785 0 792900 -13.735785 -13.735785 -1.2192932e-05 -0.00081539589 -0.00064784631 0.0014266634 -13.735785 0 792990 -13.735785 -13.735785 -2.8180175e-06 -4.2449638e-06 -1.4064944e-05 9.8558553e-06 -13.735785 0 Loop time of 7.29563 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7356927366 -13.7357846806 -13.7357846806 Force two-norm initial, final = 0.0435232 7.83302e-07 Force max component initial, final = 0.042613 2.199e-07 Final line search alpha, max atom move = 0.5 1.0995e-07 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.132 | 7.132 | 7.132 | 0.0 | 97.76 Neigh | 0.018209 | 0.018209 | 0.018209 | 0.0 | 0.25 Comm | 0.037845 | 0.037845 | 0.037845 | 0.0 | 0.52 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.01 Other | | 0.107 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136759 ave 136759 max 136759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136759 Ave neighs/atom = 1178.96 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 : 792990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792990 -13.739081 -13.739081 -5.6241126 1.5013421 -0.24420676 -18.129473 -13.739081 0 793000 -13.739225 -13.739225 -1.5929932 -2.7962835 -0.22124457 -1.7614515 -13.739225 0 793100 -13.739259 -13.739259 0.13725868 0.17550026 0.11295814 0.12331765 -13.739259 0 793200 -13.739259 -13.739259 -0.037199689 -0.10338238 -0.016416116 0.0081994323 -13.739259 0 793300 -13.73926 -13.73926 -0.040031396 -0.018609603 -0.043028179 -0.058456405 -13.73926 0 793400 -13.73926 -13.73926 -0.00059182836 -0.030081696 0.018011888 0.010294323 -13.73926 0 793500 -13.73926 -13.73926 -0.010509835 -0.0068803368 -0.024472991 -0.00017617738 -13.73926 0 793597 -13.73926 -13.73926 -2.1972388e-05 0.00054679048 -0.00069159531 7.8887664e-05 -13.73926 0 Loop time of 12.0615 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7390810744 -13.739259669 -13.739259669 Force two-norm initial, final = 0.060096 4.18698e-06 Force max component initial, final = 0.0588834 2.24575e-06 Final line search alpha, max atom move = 1 2.24575e-06 Iterations, force evaluations = 607 1213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.79 | 11.79 | 11.79 | 0.0 | 97.75 Neigh | 0.034695 | 0.034695 | 0.034695 | 0.0 | 0.29 Comm | 0.062683 | 0.062683 | 0.062683 | 0.0 | 0.52 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.01 Other | | 0.1729 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136775 ave 136775 max 136775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136775 Ave neighs/atom = 1179.09 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 : 793597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793597 -13.743503 -13.743503 -7.2060165 1.7219484 -0.30718389 -23.032814 -13.743503 0 793600 -13.743523 -13.743523 1.9395491 -4.9731807 -1.9854217 12.77725 -13.743523 0 793700 -13.743796 -13.743796 -0.62226663 -0.71993429 -0.21388613 -0.93297947 -13.743796 0 793800 -13.743797 -13.743797 -0.028670631 -0.14527592 -0.011209373 0.070473399 -13.743797 0 793900 -13.743797 -13.743797 -0.012343208 -0.076027275 -0.0039394754 0.042937125 -13.743797 0 794000 -13.743797 -13.743797 0.03988455 0.10383322 -0.0023852723 0.018205704 -13.743797 0 794100 -13.743797 -13.743797 -0.0022128282 -0.0028486111 -0.00604541 0.0022555363 -13.743797 0 794106 -13.743797 -13.743797 0.0027115287 0.00033569295 0.0021022353 0.0056966578 -13.743797 0 Loop time of 10.322 on 1 procs for 509 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7435027557 -13.7437971857 -13.7437971857 Force two-norm initial, final = 0.076299 1.98266e-05 Force max component initial, final = 0.0747903 1.84977e-05 Final line search alpha, max atom move = 1 1.84977e-05 Iterations, force evaluations = 509 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.058 | 10.058 | 10.058 | 0.0 | 97.44 Neigh | 0.060294 | 0.060294 | 0.060294 | 0.0 | 0.58 Comm | 0.054974 | 0.054974 | 0.054974 | 0.0 | 0.53 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.01 Other | | 0.1478 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136787 ave 136787 max 136787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136787 Ave neighs/atom = 1179.2 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 : 794106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794106 -13.749011 -13.749011 -8.7888005 1.8080447 -0.32280794 -27.851638 -13.749011 0 794200 -13.749449 -13.749449 0.05991492 -0.54099408 0.25675694 0.4639819 -13.749449 0 794300 -13.74945 -13.74945 -0.051811715 -0.018850165 -0.1120998 -0.024485181 -13.74945 0 794400 -13.749451 -13.749451 -0.0058947342 -0.093926457 0.095761173 -0.019518919 -13.749451 0 794500 -13.749451 -13.749451 -0.010135474 0.0017621829 -0.012408847 -0.019759756 -13.749451 0 794600 -13.749451 -13.749451 -0.00045698979 -0.00092899124 0.0025368807 -0.0029788588 -13.749451 0 794700 -13.749451 -13.749451 -0.0028516886 -0.0022311596 -0.0038848376 -0.0024390687 -13.749451 0 794800 -13.749451 -13.749451 4.0432466e-05 -8.9090814e-05 2.977345e-05 0.00018061476 -13.749451 0 794812 -13.749451 -13.749451 1.2784908e-07 1.0231365e-06 -3.5569738e-07 -2.8389189e-07 -13.749451 0 Loop time of 14.2754 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.749011185 -13.7494509506 -13.7494509506 Force two-norm initial, final = 0.0921917 1.59081e-07 Force max component initial, final = 0.0904086 3.94544e-08 Final line search alpha, max atom move = 0.5 1.97272e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.951 | 13.951 | 13.951 | 0.0 | 97.72 Neigh | 0.042468 | 0.042468 | 0.042468 | 0.0 | 0.30 Comm | 0.074882 | 0.074882 | 0.074882 | 0.0 | 0.52 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.01 Other | | 0.2063 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136835 ave 136835 max 136835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136835 Ave neighs/atom = 1179.61 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 : 794812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794812 -13.755658 -13.755658 -10.396123 1.6991173 -0.33618673 -32.5513 -13.755658 0 794900 -13.756268 -13.756268 0.23455435 0.4895556 -0.69260191 0.90670936 -13.756268 0 795000 -13.756271 -13.756271 -0.025700493 -0.031251315 -0.023835028 -0.022015136 -13.756271 0 795100 -13.756271 -13.756271 0.00022252486 -0.0033096037 -0.013358913 0.017336092 -13.756271 0 795200 -13.756271 -13.756271 -0.016696642 0.0071785599 -0.028704296 -0.02856419 -13.756271 0 795300 -13.756271 -13.756271 -0.00049046885 -0.0012216253 6.2487876e-05 -0.00031226907 -13.756271 0 795400 -13.756271 -13.756271 -6.134923e-06 2.3703426e-06 -1.4594306e-05 -6.1808051e-06 -13.756271 0 795500 -13.756271 -13.756271 -1.1193081e-07 -2.4189676e-07 5.7793317e-08 -1.51689e-07 -13.756271 0 795522 -13.756271 -13.756271 2.0921561e-10 2.4238351e-09 -9.0141589e-11 -1.7060467e-09 -13.756271 0 Loop time of 14.5308 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7556579736 -13.7562706936 -13.7562706936 Force two-norm initial, final = 0.107655 2.26247e-11 Force max component initial, final = 0.105623 7.86086e-12 Final line search alpha, max atom move = 0.5 3.93043e-12 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.153 | 14.153 | 14.153 | 0.0 | 97.40 Neigh | 0.086525 | 0.086525 | 0.086525 | 0.0 | 0.60 Comm | 0.07865 | 0.07865 | 0.07865 | 0.0 | 0.54 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.01 Other | | 0.2116 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136931 ave 136931 max 136931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136931 Ave neighs/atom = 1180.44 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 : 795522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795522 -13.763472 -13.763472 -11.834808 1.4805674 -0.23559026 -36.749401 -13.763472 0 795600 -13.764257 -13.764257 -0.29302275 -0.38447115 -0.05276484 -0.44183227 -13.764257 0 795700 -13.764275 -13.764275 -0.26862866 -0.27736674 -0.051290129 -0.47722911 -13.764275 0 795800 -13.764276 -13.764276 -0.17115958 -0.023059301 -0.18171166 -0.30870778 -13.764276 0 795900 -13.764276 -13.764276 -0.045129466 -0.015059664 -0.10748059 -0.012848142 -13.764276 0 796000 -13.764277 -13.764277 -0.00028924926 -0.00089861846 0.0007943162 -0.00076344553 -13.764277 0 796100 -13.764277 -13.764277 0.0024602459 0.0031839736 0.0015327857 0.0026639785 -13.764277 0 796200 -13.764277 -13.764277 7.0793461e-05 0.00013224136 -5.4989843e-05 0.00013512886 -13.764277 0 796300 -13.764277 -13.764277 -1.4523415e-06 2.464494e-07 -8.9146821e-07 -3.7120057e-06 -13.764277 0 796382 -13.764277 -13.764277 -7.1731215e-08 -2.1049036e-07 -1.5472893e-08 1.0769608e-08 -13.764277 0 Loop time of 17.327 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 = -13.7634720169 -13.7642765573 -13.7642765573 Force two-norm initial, final = 0.12148 7.48502e-10 Force max component initial, final = 0.11919 6.82289e-10 Final line search alpha, max atom move = 1 6.82289e-10 Iterations, force evaluations = 860 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.883 | 16.883 | 16.883 | 0.0 | 97.44 Neigh | 0.097379 | 0.097379 | 0.097379 | 0.0 | 0.56 Comm | 0.094246 | 0.094246 | 0.094246 | 0.0 | 0.54 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.0011775 | 0.0011775 | 0.0011775 | 0.0 | 0.01 Other | | 0.2508 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136921 ave 136921 max 136921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136921 Ave neighs/atom = 1180.35 Neighbor list builds = 41 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 : 796382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796382 -13.772425 -13.772425 -13.24138 0.89159122 -0.091269141 -40.524462 -13.772425 0 796400 -13.773275 -13.773275 0.72315698 1.0131424 0.44768271 0.70864581 -13.773275 0 796500 -13.773424 -13.773424 0.0036264082 0.51225488 -0.3045086 -0.19686705 -13.773424 0 796600 -13.773427 -13.773427 -0.05714425 -0.055657097 -0.012488085 -0.10328757 -13.773427 0 796700 -13.773427 -13.773427 0.0032015718 0.005000029 0.003228662 0.0013760244 -13.773427 0 796800 -13.773427 -13.773427 -0.0046219121 -0.004230065 -0.0041473526 -0.0054883185 -13.773427 0 796900 -13.773427 -13.773427 7.9831701e-05 0.00061418457 0.00075764393 -0.0011323334 -13.773427 0 797000 -13.773427 -13.773427 4.5458119e-05 4.8284032e-05 4.6366355e-05 4.1723969e-05 -13.773427 0 797088 -13.773427 -13.773427 -4.5909505e-09 -2.9955451e-07 2.7152345e-07 1.4258213e-08 -13.773427 0 Loop time of 14.2554 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7724253877 -13.7734270619 -13.7734270619 Force two-norm initial, final = 0.133875 4.63388e-09 Force max component initial, final = 0.131367 9.70418e-10 Final line search alpha, max atom move = 0.5 4.85209e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.893 | 13.893 | 13.893 | 0.0 | 97.46 Neigh | 0.077513 | 0.077513 | 0.077513 | 0.0 | 0.54 Comm | 0.076841 | 0.076841 | 0.076841 | 0.0 | 0.54 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.01 Other | | 0.2069 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137048 ave 137048 max 137048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137048 Ave neighs/atom = 1181.45 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797088 -13.782384 -13.782384 -14.410432 -0.098459322 0.21737206 -43.350209 -13.782384 0 797100 -13.783324 -13.783324 -0.62193746 -0.193773 -1.3671045 -0.3049349 -13.783324 0 797200 -13.78355 -13.78355 0.12174089 -0.24397686 0.43005018 0.17914937 -13.78355 0 797300 -13.783555 -13.783555 0.057309055 0.041619568 0.35508438 -0.22477678 -13.783555 0 797400 -13.783555 -13.783555 0.02807627 0.13945151 -0.014753389 -0.040469314 -13.783555 0 797500 -13.783555 -13.783555 0.0043195801 -0.02390181 -0.0993476 0.13620815 -13.783555 0 797600 -13.783556 -13.783556 0.08654728 0.16822507 0.086842267 0.0045745047 -13.783556 0 797700 -13.783556 -13.783556 -0.031179489 -0.023369691 -0.027409371 -0.042759405 -13.783556 0 797800 -13.783556 -13.783556 -0.00065536325 0.00033436308 -0.0014158315 -0.0008846213 -13.783556 0 797900 -13.783556 -13.783556 -0.00011378789 9.1268797e-06 -2.2552925e-05 -0.00032793764 -13.783556 0 798000 -13.783556 -13.783556 -7.243906e-07 1.9181492e-06 -1.7205583e-06 -2.3707627e-06 -13.783556 0 798100 -13.783556 -13.783556 -1.2983971e-08 4.4999339e-09 -1.7217011e-08 -2.6234837e-08 -13.783556 0 798149 -13.783556 -13.783556 8.1034661e-10 1.0079468e-09 5.1020086e-10 9.1289216e-10 -13.783556 0 Loop time of 21.611 on 1 procs for 1061 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7823843042 -13.7835556548 -13.7835556548 Force two-norm initial, final = 0.143169 6.23502e-12 Force max component initial, final = 0.140448 3.26329e-12 Final line search alpha, max atom move = 0.5 1.63164e-12 Iterations, force evaluations = 1061 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.069 | 21.069 | 21.069 | 0.0 | 97.49 Neigh | 0.11169 | 0.11169 | 0.11169 | 0.0 | 0.52 Comm | 0.11557 | 0.11557 | 0.11557 | 0.0 | 0.53 Output | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.00 Modify | 0.0014725 | 0.0014725 | 0.0014725 | 0.0 | 0.01 Other | | 0.3132 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137110 ave 137110 max 137110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137110 Ave neighs/atom = 1181.98 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 : 798149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798149 -13.79302 -13.79302 -14.996516 -1.4264808 0.82501273 -44.38808 -13.79302 0 798200 -13.794227 -13.794227 0.27427359 0.31459176 0.26691866 0.24131036 -13.794227 0 798300 -13.794275 -13.794275 -0.021104736 0.084865064 0.040834523 -0.1890138 -13.794275 0 798400 -13.794277 -13.794277 0.058967412 -0.0053453005 0.082582245 0.099665291 -13.794277 0 798500 -13.794277 -13.794277 -0.041113198 -0.01732802 -0.064634536 -0.041377038 -13.794277 0 798600 -13.794277 -13.794277 0.0035721677 0.066786064 0.034414846 -0.090484407 -13.794277 0 798700 -13.794277 -13.794277 0.010928063 0.019731532 0.022095893 -0.0090432372 -13.794277 0 798800 -13.794277 -13.794277 0.0051605536 0.0054362086 0.0073106652 0.0027347868 -13.794277 0 798900 -13.794277 -13.794277 0.00025046602 0.00070880281 -0.00063786087 0.0006804561 -13.794277 0 799000 -13.794277 -13.794277 -0.00095739692 -0.00087299002 -0.0011573086 -0.00084189216 -13.794277 0 799100 -13.794277 -13.794277 0.00026463301 -0.00016313653 0.0008989833 5.8052251e-05 -13.794277 0 799200 -13.794277 -13.794277 0.00013587374 -0.00019034593 0.00034521051 0.00025275665 -13.794277 0 799300 -13.794277 -13.794277 -2.6024738e-05 -5.8554881e-05 -6.4230984e-05 4.4711651e-05 -13.794277 0 799400 -13.794277 -13.794277 4.5963797e-07 7.6230435e-06 -2.0045676e-05 1.3801546e-05 -13.794277 0 799500 -13.794277 -13.794277 5.7035888e-09 -5.4168902e-08 -1.2107818e-07 1.9235785e-07 -13.794277 0 799600 -13.794277 -13.794277 -2.3514016e-08 -5.0531874e-08 -3.7849672e-08 1.7839498e-08 -13.794277 0 799700 -13.794277 -13.794277 7.1171079e-09 5.9985007e-09 6.8601105e-09 8.4927125e-09 -13.794277 0 799799 -13.794277 -13.794277 -3.7546254e-11 2.9197144e-13 -3.6624577e-11 -7.6306155e-11 -13.794277 0 Loop time of 33.1819 on 1 procs for 1650 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7930203692 -13.79427704 -13.79427704 Force two-norm initial, final = 0.146699 3.4465e-13 Force max component initial, final = 0.143725 2.47091e-13 Final line search alpha, max atom move = 1 2.47091e-13 Iterations, force evaluations = 1650 3296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.453 | 32.453 | 32.453 | 0.0 | 97.80 Neigh | 0.080817 | 0.080817 | 0.080817 | 0.0 | 0.24 Comm | 0.16997 | 0.16997 | 0.16997 | 0.0 | 0.51 Output | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.00 Modify | 0.0022607 | 0.0022607 | 0.0022607 | 0.0 | 0.01 Other | | 0.4754 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137198 ave 137198 max 137198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137198 Ave neighs/atom = 1182.74 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 : 799799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799799 -13.803694 -13.803694 -14.772845 -3.2506742 1.7699918 -42.837851 -13.803694 0 799800 -13.803739 -13.803739 5.8540658 8.4570574 10.165819 -1.0606794 -13.803739 0 799900 -13.804864 -13.804864 -0.25286066 -0.74974959 -0.62283514 0.61400273 -13.804864 0 800000 -13.804881 -13.804881 -0.00096129317 0.17314667 -0.026374948 -0.1496556 -13.804881 0 800100 -13.804881 -13.804881 0.021317051 -0.066334161 0.0066817477 0.12360357 -13.804881 0 800200 -13.804881 -13.804881 -0.0050792601 -0.0044078556 -0.006248541 -0.0045813837 -13.804881 0 800300 -13.804881 -13.804881 -0.010517369 -0.0041145497 -0.018112511 -0.0093250477 -13.804881 0 800400 -13.804881 -13.804881 -0.0018799792 -0.0010123034 -0.0019099397 -0.0027176946 -13.804881 0 800500 -13.804881 -13.804881 -0.0002736936 8.039198e-05 -0.0008982873 -3.1854828e-06 -13.804881 0 800600 -13.804881 -13.804881 -6.716874e-05 -8.0618569e-05 2.5383088e-05 -0.00014627074 -13.804881 0 800700 -13.804881 -13.804881 -4.5273712e-07 7.467049e-08 -4.337385e-07 -9.9914336e-07 -13.804881 0 800800 -13.804881 -13.804881 -1.2291847e-07 -7.5427058e-08 -8.1494912e-08 -2.1183345e-07 -13.804881 0 800900 -13.804881 -13.804881 6.4557612e-10 2.5743314e-10 1.3175212e-09 3.6177399e-10 -13.804881 0 800902 -13.804881 -13.804881 -1.4774005e-10 4.4383383e-10 -1.7836982e-10 -7.0868416e-10 -13.804881 0 Loop time of 22.3113 on 1 procs for 1103 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8036937595 -13.8048814911 -13.8048814911 Force two-norm initial, final = 0.141993 3.06193e-12 Force max component initial, final = 0.138623 2.29351e-12 Final line search alpha, max atom move = 1 2.29351e-12 Iterations, force evaluations = 1103 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.733 | 21.733 | 21.733 | 0.0 | 97.41 Neigh | 0.13847 | 0.13847 | 0.13847 | 0.0 | 0.62 Comm | 0.11872 | 0.11872 | 0.11872 | 0.0 | 0.53 Output | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.00 Modify | 0.0015523 | 0.0015523 | 0.0015523 | 0.0 | 0.01 Other | | 0.3197 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137350 ave 137350 max 137350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137350 Ave neighs/atom = 1184.05 Neighbor list builds = 61 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800902 -13.813369 -13.813369 -13.197154 -5.3568999 3.1982575 -37.43282 -13.813369 0 801000 -13.814276 -13.814276 -0.66827512 -0.81372422 -0.24260814 -0.948493 -13.814276 0 801100 -13.81428 -13.81428 -0.055018849 0.062015396 0.0099063076 -0.23697825 -13.81428 0 801200 -13.814281 -13.814281 0.0046197729 -0.051381463 -0.013370248 0.078611029 -13.814281 0 801300 -13.814282 -13.814282 0.050783503 -0.024098829 0.12131299 0.055136344 -13.814282 0 801400 -13.814282 -13.814282 1.5848368e-05 0.00025794879 -0.00030259409 9.2190401e-05 -13.814282 0 801407 -13.814282 -13.814282 5.8475417e-05 -2.8343621e-05 0.00013747266 6.6297207e-05 -13.814282 0 Loop time of 10.1958 on 1 procs for 505 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8133693123 -13.8142817274 -13.8142817274 Force two-norm initial, final = 0.125285 7.59561e-07 Force max component initial, final = 0.121064 4.44379e-07 Final line search alpha, max atom move = 0.5 2.2219e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.906 | 9.906 | 9.906 | 0.0 | 97.16 Neigh | 0.087273 | 0.087273 | 0.087273 | 0.0 | 0.86 Comm | 0.055404 | 0.055404 | 0.055404 | 0.0 | 0.54 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.01 Other | | 0.1462 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137502 ave 137502 max 137502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137502 Ave neighs/atom = 1185.36 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801407 -13.820694 -13.820694 -9.8601594 -7.3126307 5.1624515 -27.430299 -13.820694 0 801500 -13.821178 -13.821178 -0.24439326 -0.53741728 0.25364068 -0.44940317 -13.821178 0 801600 -13.821181 -13.821181 0.12567586 0.32264354 -0.0699382 0.12432225 -13.821181 0 801700 -13.821181 -13.821181 -0.0218596 -0.011252066 -0.047159417 -0.0071673154 -13.821181 0 801800 -13.821181 -13.821181 0.0039728649 -0.024637788 -0.0042688687 0.040825251 -13.821181 0 801900 -13.821181 -13.821181 0.0078841142 0.017939682 0.0088510738 -0.0031384132 -13.821181 0 802000 -13.821181 -13.821181 -0.011144372 -0.0092889299 -0.0087525843 -0.015391603 -13.821181 0 802100 -13.821181 -13.821181 0.0015560687 -0.0063476578 0.0027094381 0.0083064258 -13.821181 0 802200 -13.821181 -13.821181 -7.078415e-05 0.00024291642 0.00015283046 -0.00060809933 -13.821181 0 802295 -13.821181 -13.821181 -0.0001199969 -0.00068262568 -0.00047215274 0.00079478771 -13.821181 0 Loop time of 17.8462 on 1 procs for 888 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8206937459 -13.8211809136 -13.8211809136 Force two-norm initial, final = 0.0951342 3.78973e-06 Force max component initial, final = 0.0886725 2.5695e-06 Final line search alpha, max atom move = 1 2.5695e-06 Iterations, force evaluations = 888 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.417 | 17.417 | 17.417 | 0.0 | 97.60 Neigh | 0.076286 | 0.076286 | 0.076286 | 0.0 | 0.43 Comm | 0.094201 | 0.094201 | 0.094201 | 0.0 | 0.53 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.0012057 | 0.0012057 | 0.0012057 | 0.0 | 0.01 Other | | 0.257 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137494 ave 137494 max 137494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137494 Ave neighs/atom = 1185.29 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 : 802295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802295 -13.824461 -13.824461 -5.0831255 -8.8902473 7.3218019 -13.680931 -13.824461 0 802300 -13.824534 -13.824534 -0.39772727 -10.247803 7.2027923 1.8518294 -13.824534 0 802400 -13.824577 -13.824577 -0.17467187 0.44468678 -0.60348417 -0.36521822 -13.824577 0 802500 -13.824581 -13.824581 -0.24751824 -0.49143273 -0.39998352 0.14886153 -13.824581 0 802600 -13.824581 -13.824581 0.02964027 0.075561518 0.053424103 -0.040064812 -13.824581 0 802700 -13.824581 -13.824581 -0.02910168 -0.010373719 -0.087390666 0.010459346 -13.824581 0 802800 -13.824581 -13.824581 -0.0029241745 0.0030318305 -0.0010735346 -0.010730819 -13.824581 0 802900 -13.824581 -13.824581 0.01750061 0.022806421 0.014786169 0.01490924 -13.824581 0 803000 -13.824581 -13.824581 -7.445345e-05 -6.8192512e-05 -6.0660596e-05 -9.450724e-05 -13.824581 0 803100 -13.824581 -13.824581 -0.00011882053 -8.4210159e-05 -0.00031867842 4.6426985e-05 -13.824581 0 803200 -13.824581 -13.824581 0.00016399862 0.00012836041 0.00042530401 -6.1668561e-05 -13.824581 0 803300 -13.824581 -13.824581 -4.4414553e-07 -7.5910895e-07 -6.5101089e-07 7.7683258e-08 -13.824581 0 803352 -13.824581 -13.824581 -7.3687078e-10 -6.7436312e-10 -1.9635623e-09 4.2731307e-10 -13.824581 0 Loop time of 21.4636 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8244607544 -13.8245814021 -13.8245814021 Force two-norm initial, final = 0.0585509 4.08607e-10 Force max component initial, final = 0.044211 7.8855e-11 Final line search alpha, max atom move = 0.5 3.94275e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.996 | 20.996 | 20.996 | 0.0 | 97.82 Neigh | 0.044983 | 0.044983 | 0.044983 | 0.0 | 0.21 Comm | 0.11026 | 0.11026 | 0.11026 | 0.0 | 0.51 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.00 Modify | 0.0015469 | 0.0015469 | 0.0015469 | 0.0 | 0.01 Other | | 0.3107 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137526 ave 137526 max 137526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137526 Ave neighs/atom = 1185.57 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 : 803352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803352 -13.824338 -13.824338 0.29825166 -9.5648407 9.1654038 1.2941919 -13.824338 0 803400 -13.824345 -13.824345 -0.084252267 -0.095594001 -0.028438511 -0.12872429 -13.824345 0 803500 -13.824345 -13.824345 0.0037178641 0.01150921 0.00053514161 -0.00089075897 -13.824345 0 803600 -13.824345 -13.824345 -0.001295725 -0.0033290873 -0.0007256043 0.00016751656 -13.824345 0 803700 -13.824345 -13.824345 0.00035189154 -0.00077112803 0.0023270951 -0.00050029241 -13.824345 0 803800 -13.824345 -13.824345 -7.043336e-05 0.00015752315 0.00014769004 -0.00051651326 -13.824345 0 803900 -13.824345 -13.824345 7.8526197e-05 9.1119742e-05 4.3315427e-05 0.00010114342 -13.824345 0 804000 -13.824345 -13.824345 -6.837293e-05 -0.00013602404 -7.3870114e-05 4.7753611e-06 -13.824345 0 804065 -13.824345 -13.824345 1.0787929e-06 -9.6609288e-07 1.1394962e-06 3.0629755e-06 -13.824345 0 Loop time of 14.3538 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8243378031 -13.8243452856 -13.8243452856 Force two-norm initial, final = 0.0430155 1.52661e-08 Force max component initial, final = 0.0309046 9.89655e-09 Final line search alpha, max atom move = 0.5 4.94827e-09 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.073 | 14.073 | 14.073 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072193 | 0.072193 | 0.072193 | 0.0 | 0.50 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.01 Other | | 0.2069 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137641 ave 137641 max 137641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137641 Ave neighs/atom = 1186.56 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804065 -13.821137 -13.821137 4.7716453 -9.3873952 10.097395 13.604936 -13.821137 0 804100 -13.821244 -13.821244 0.65542709 1.0473637 0.94834776 -0.029430182 -13.821244 0 804200 -13.821251 -13.821251 -0.041209833 -0.068489918 0.046756881 -0.10189646 -13.821251 0 804300 -13.821251 -13.821251 0.010430343 0.02894707 0.0045979024 -0.0022539422 -13.821251 0 804400 -13.821251 -13.821251 0.007001732 0.010042107 0.0034425883 0.0075205007 -13.821251 0 804500 -13.821251 -13.821251 -0.00063272992 0.00030596774 -0.0009273702 -0.0012767873 -13.821251 0 804600 -13.821251 -13.821251 1.2130953e-06 9.1219441e-07 1.730956e-06 9.9613553e-07 -13.821251 0 804700 -13.821251 -13.821251 -8.1733585e-07 -7.2444964e-07 -6.601464e-07 -1.0674115e-06 -13.821251 0 804770 -13.821251 -13.821251 -1.2674806e-09 -5.6765371e-09 -2.3072826e-09 4.1813777e-09 -13.821251 0 Loop time of 14.1448 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8211372692 -13.821250805 -13.821250805 Force two-norm initial, final = 0.0632912 3.15885e-11 Force max component initial, final = 0.0439588 1.83484e-11 Final line search alpha, max atom move = 0.5 9.17419e-12 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.839 | 13.839 | 13.839 | 0.0 | 97.84 Neigh | 0.027753 | 0.027753 | 0.027753 | 0.0 | 0.20 Comm | 0.072968 | 0.072968 | 0.072968 | 0.0 | 0.52 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.01 Other | | 0.2042 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137761 ave 137761 max 137761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137761 Ave neighs/atom = 1187.59 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 : 804770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804770 -13.816239 -13.816239 7.5972093 -8.4770832 10.045693 21.223018 -13.816239 0 804800 -13.816471 -13.816471 0.59535654 -0.086541478 2.5943433 -0.7217322 -13.816471 0 804900 -13.816493 -13.816493 0.1610606 0.016097613 -0.10789926 0.57498344 -13.816493 0 805000 -13.816494 -13.816494 -0.14277893 -0.1250132 -0.2624174 -0.040906174 -13.816494 0 805100 -13.816495 -13.816495 -0.05784797 -0.064289364 0.022182101 -0.13143665 -13.816495 0 805200 -13.816495 -13.816495 -0.0019221085 -0.0064984456 0.0048131486 -0.0040810285 -13.816495 0 805300 -13.816495 -13.816495 -0.0028162883 0.0035298419 -0.013542557 0.0015638503 -13.816495 0 805400 -13.816495 -13.816495 -0.00017735295 0.00033248948 -0.001247058 0.00038250963 -13.816495 0 805481 -13.816495 -13.816495 -4.3297429e-07 -1.9337557e-05 4.7395802e-06 1.3299053e-05 -13.816495 0 Loop time of 14.356 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8162392166 -13.8164954117 -13.8164954117 Force two-norm initial, final = 0.0819893 2.39819e-07 Force max component initial, final = 0.0685832 6.25175e-08 Final line search alpha, max atom move = 0.5 3.12587e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.035 | 14.035 | 14.035 | 0.0 | 97.77 Neigh | 0.037397 | 0.037397 | 0.037397 | 0.0 | 0.26 Comm | 0.074669 | 0.074669 | 0.074669 | 0.0 | 0.52 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.01 Other | | 0.2075 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137705 ave 137705 max 137705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137705 Ave neighs/atom = 1187.11 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805481 -13.81086 -13.81086 8.6516531 -7.2871206 9.1573068 24.084773 -13.81086 0 805500 -13.811134 -13.811134 -0.47700029 -0.32883581 -0.47794795 -0.62421712 -13.811134 0 805600 -13.811178 -13.811178 0.0039558205 0.035547844 0.0025955705 -0.026275953 -13.811178 0 805700 -13.811178 -13.811178 -0.019011298 -0.014343876 -0.031122786 -0.011567232 -13.811178 0 805800 -13.811178 -13.811178 0.016495621 0.086452295 -0.027133478 -0.0098319533 -13.811178 0 805900 -13.811178 -13.811178 0.0071722204 0.008741365 0.015119476 -0.0023441802 -13.811178 0 806000 -13.811178 -13.811178 -1.3722092e-05 0.00055982088 -0.00062252273 2.1535575e-05 -13.811178 0 806100 -13.811178 -13.811178 -0.00080518862 -0.0013026936 -0.00086027398 -0.00025259824 -13.811178 0 806200 -13.811178 -13.811178 6.0655471e-06 8.272907e-06 4.6715201e-06 5.2522143e-06 -13.811178 0 806256 -13.811178 -13.811178 4.8004273e-07 1.5970331e-06 -8.8954047e-07 7.3263554e-07 -13.811178 0 Loop time of 15.6268 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.8108596837 -13.8111784765 -13.8111784765 Force two-norm initial, final = 0.0881045 1.3909e-08 Force max component initial, final = 0.0778487 5.16425e-09 Final line search alpha, max atom move = 0.5 2.58213e-09 Iterations, force evaluations = 775 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.282 | 15.282 | 15.282 | 0.0 | 97.79 Neigh | 0.037203 | 0.037203 | 0.037203 | 0.0 | 0.24 Comm | 0.079966 | 0.079966 | 0.079966 | 0.0 | 0.51 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.00 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.01 Other | | 0.2261 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137505 ave 137505 max 137505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137505 Ave neighs/atom = 1185.39 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 : 806256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806256 -13.805791 -13.805791 8.3510355 -5.9631828 7.7791011 23.237188 -13.805791 0 806300 -13.806069 -13.806069 4.2274836 4.0622475 6.0140767 2.6061267 -13.806069 0 806400 -13.806084 -13.806084 -0.0014451096 -0.0041204699 -0.0023710869 0.0021562279 -13.806084 0 806500 -13.806084 -13.806084 -0.003168567 -0.011421314 -0.0012137919 0.0031294053 -13.806084 0 806600 -13.806084 -13.806084 -0.00016542865 -0.00018727461 0.00023036301 -0.00053937434 -13.806084 0 806621 -13.806084 -13.806084 -7.6723941e-06 9.6591816e-05 -0.00013013078 1.0521778e-05 -13.806084 0 Loop time of 7.35224 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8057909391 -13.8060837422 -13.8060837422 Force two-norm initial, final = 0.0830518 6.84618e-07 Force max component initial, final = 0.0751288 4.20809e-07 Final line search alpha, max atom move = 0.5 2.10405e-07 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1521 | 7.1521 | 7.1521 | 0.0 | 97.28 Neigh | 0.054758 | 0.054758 | 0.054758 | 0.0 | 0.74 Comm | 0.039663 | 0.039663 | 0.039663 | 0.0 | 0.54 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.01 Other | | 0.105 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137345 ave 137345 max 137345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137345 Ave neighs/atom = 1184.01 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 : 806621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806621 -13.801478 -13.801478 7.2261511 -4.6374624 6.2335724 20.082343 -13.801478 0 806700 -13.801694 -13.801694 -0.24774649 -0.40569336 1.1265289 -1.4640751 -13.801694 0 806800 -13.801695 -13.801695 -0.1332594 -0.14807811 -0.14131613 -0.11038396 -13.801695 0 806900 -13.801695 -13.801695 -0.021245373 -0.015967095 -0.021668698 -0.026100324 -13.801695 0 807000 -13.801696 -13.801696 0.00863564 0.00163009 0.0095361536 0.014740676 -13.801696 0 807100 -13.801696 -13.801696 2.4426811e-05 -1.8604341e-05 -8.2422283e-06 0.000100127 -13.801696 0 807155 -13.801696 -13.801696 3.8811367e-05 5.3600711e-05 -8.0561507e-06 7.088954e-05 -13.801696 0 Loop time of 10.6905 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.8014776153 -13.8016955145 -13.8016955145 Force two-norm initial, final = 0.0709413 4.46965e-07 Force max component initial, final = 0.0649456 2.29247e-07 Final line search alpha, max atom move = 0.5 1.14623e-07 Iterations, force evaluations = 534 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.437 | 10.437 | 10.437 | 0.0 | 97.63 Neigh | 0.043322 | 0.043322 | 0.043322 | 0.0 | 0.41 Comm | 0.055769 | 0.055769 | 0.055769 | 0.0 | 0.52 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.01 Other | | 0.1532 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137305 ave 137305 max 137305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137305 Ave neighs/atom = 1183.66 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 : 807155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807155 -13.79815 -13.79815 5.6092081 -3.3659355 4.5529196 15.64064 -13.79815 0 807200 -13.798275 -13.798275 -0.051688987 -0.2529925 -0.29233162 0.39025716 -13.798275 0 807300 -13.79828 -13.79828 0.24125102 0.25656958 0.23046464 0.23671883 -13.79828 0 807400 -13.798281 -13.798281 -0.030997696 -0.14526536 0.085849668 -0.0335774 -13.798281 0 807500 -13.798282 -13.798282 -0.023016808 -0.10733081 0.081942065 -0.043661682 -13.798282 0 807600 -13.798282 -13.798282 0.0065574528 -0.0018352141 0.0033873946 0.018120178 -13.798282 0 807700 -13.798282 -13.798282 0.00052934918 -0.0014513461 0.0047666734 -0.0017272798 -13.798282 0 807800 -13.798282 -13.798282 -0.00034186355 0.0001107501 -0.00062055054 -0.00051579022 -13.798282 0 807866 -13.798282 -13.798282 4.0026175e-07 -1.8265878e-05 2.2304021e-05 -2.8373581e-06 -13.798282 0 Loop time of 14.1828 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7981499466 -13.7982822199 -13.7982822199 Force two-norm initial, final = 0.0548144 1.68416e-07 Force max component initial, final = 0.0505929 7.21582e-08 Final line search alpha, max atom move = 0.5 3.60791e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.879 | 13.879 | 13.879 | 0.0 | 97.86 Neigh | 0.023759 | 0.023759 | 0.023759 | 0.0 | 0.17 Comm | 0.073567 | 0.073567 | 0.073567 | 0.0 | 0.52 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.01 Other | | 0.2055 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137273 ave 137273 max 137273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137273 Ave neighs/atom = 1183.39 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 : 807866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807866 -13.795921 -13.795921 3.7253127 -2.2228292 2.9326141 10.466153 -13.795921 0 807900 -13.795977 -13.795977 0.054442845 -0.91207157 0.71446167 0.36093843 -13.795977 0 808000 -13.795981 -13.795981 -0.11144575 -0.24261943 -0.13115949 0.039441684 -13.795981 0 808100 -13.795981 -13.795981 0.0019781005 0.0037628927 4.1748822e-05 0.0021296599 -13.795981 0 808200 -13.795981 -13.795981 -0.00053364978 -0.0029118235 0.00250618 -0.0011953059 -13.795981 0 808300 -13.795981 -13.795981 0.00038585989 5.1314346e-05 0.00072285636 0.00038340895 -13.795981 0 808400 -13.795981 -13.795981 0.00013019834 0.00039272271 -0.00014808516 0.00014595748 -13.795981 0 808500 -13.795981 -13.795981 0.00012710987 -0.00028853733 0.0005806186 8.9248336e-05 -13.795981 0 808600 -13.795981 -13.795981 1.5336177e-06 8.8098867e-06 -5.8116979e-06 1.6026644e-06 -13.795981 0 808610 -13.795981 -13.795981 3.4725285e-07 -4.5016492e-07 1.4885385e-06 3.3849226e-09 -13.795981 0 Loop time of 15.1329 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.7959213087 -13.795981322 -13.795981322 Force two-norm initial, final = 0.0365677 1.28549e-08 Force max component initial, final = 0.0338611 4.81639e-09 Final line search alpha, max atom move = 0.5 2.4082e-09 Iterations, force evaluations = 744 1485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.806 | 14.806 | 14.806 | 0.0 | 97.84 Neigh | 0.027958 | 0.027958 | 0.027958 | 0.0 | 0.18 Comm | 0.078396 | 0.078396 | 0.078396 | 0.0 | 0.52 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.001101 | 0.001101 | 0.001101 | 0.0 | 0.01 Other | | 0.2191 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137273 ave 137273 max 137273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137273 Ave neighs/atom = 1183.39 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 : 808610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808610 -13.794844 -13.794844 1.8637701 -1.0093037 1.4673494 5.1332646 -13.794844 0 808700 -13.794857 -13.794857 0.050439784 0.046133586 0.13062279 -0.025437024 -13.794857 0 808800 -13.794858 -13.794858 0.047596808 0.042679317 0.048101698 0.052009411 -13.794858 0 808900 -13.794858 -13.794858 0.019147658 0.021508173 0.031771521 0.0041632802 -13.794858 0 809000 -13.794858 -13.794858 0.010052278 0.027862055 0.0082676528 -0.0059728721 -13.794858 0 809100 -13.794858 -13.794858 -0.0051584959 -0.020225694 0.0019543209 0.0027958853 -13.794858 0 809200 -13.794858 -13.794858 -0.0010824859 -0.0011857076 0.002434516 -0.0044962661 -13.794858 0 809300 -13.794858 -13.794858 7.9702666e-05 0.00015475619 -0.00015330448 0.00023765628 -13.794858 0 809316 -13.794858 -13.794858 -2.7073039e-06 -2.8099846e-06 -2.4032801e-06 -2.908647e-06 -13.794858 0 Loop time of 14.1943 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7948435579 -13.7948579356 -13.7948579356 Force two-norm initial, final = 0.0179037 2.02017e-07 Force max component initial, final = 0.0166097 3.80773e-08 Final line search alpha, max atom move = 0.5 1.90387e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.898 | 13.898 | 13.898 | 0.0 | 97.91 Neigh | 0.01557 | 0.01557 | 0.01557 | 0.0 | 0.11 Comm | 0.073074 | 0.073074 | 0.073074 | 0.0 | 0.51 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.01 Other | | 0.2067 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137249 ave 137249 max 137249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137249 Ave neighs/atom = 1183.18 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809316 -13.794937 -13.794937 -0.099040331 0.088890295 -0.085378418 -0.30063287 -13.794937 0 809400 -13.794937 -13.794937 -0.0048934143 -0.0074900434 -0.0079004227 0.00071022312 -13.794937 0 809500 -13.794937 -13.794937 0.00081721035 0.00017621791 0.00033698981 0.0019384233 -13.794937 0 809600 -13.794937 -13.794937 0.00015478161 0.00032750663 0.00028444426 -0.00014760607 -13.794937 0 809700 -13.794937 -13.794937 0.00025162864 0.00040035466 0.00030618885 4.8342407e-05 -13.794937 0 809800 -13.794937 -13.794937 -0.00015275433 -0.00022829677 -0.00026955478 3.9588557e-05 -13.794937 0 809900 -13.794937 -13.794937 3.3049432e-05 5.3848089e-05 6.730117e-05 -2.2000963e-05 -13.794937 0 810000 -13.794937 -13.794937 -8.2943007e-06 -2.1648618e-05 -1.4245193e-05 1.1010909e-05 -13.794937 0 810042 -13.794937 -13.794937 -4.0003087e-07 -4.4733725e-07 -1.574883e-07 -5.9526706e-07 -13.794937 0 Loop time of 14.6032 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.7949368353 -13.7949368979 -13.7949368979 Force two-norm initial, final = 0.00107468 3.96212e-09 Force max component initial, final = 0.000972819 1.92623e-09 Final line search alpha, max atom move = 0.5 9.63114e-10 Iterations, force evaluations = 726 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.315 | 14.315 | 14.315 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074391 | 0.074391 | 0.074391 | 0.0 | 0.51 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.01 Other | | 0.2125 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137239 ave 137239 max 137239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137239 Ave neighs/atom = 1183.09 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810042 -13.796198 -13.796198 -2.0043357 1.1693245 -1.5503226 -5.632009 -13.796198 0 810100 -13.796216 -13.796216 -0.0037158357 -0.029638102 0.28431573 -0.26582513 -13.796216 0 810200 -13.796216 -13.796216 -0.00031070771 0.0084690112 0.0002444803 -0.0096456147 -13.796216 0 810300 -13.796216 -13.796216 0.0005678003 0.0015102649 -8.2217375e-05 0.0002753534 -13.796216 0 810390 -13.796216 -13.796216 -8.95506e-05 -0.00021725509 -0.00014967368 9.8276963e-05 -13.796216 0 Loop time of 6.84186 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 = -13.7961980837 -13.7962161764 -13.7962161764 Force two-norm initial, final = 0.019635 9.81084e-07 Force max component initial, final = 0.0182246 7.02954e-07 Final line search alpha, max atom move = 1 7.02954e-07 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7019 | 6.7019 | 6.7019 | 0.0 | 97.95 Neigh | 0.0045021 | 0.0045021 | 0.0045021 | 0.0 | 0.07 Comm | 0.035399 | 0.035399 | 0.035399 | 0.0 | 0.52 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.01 Other | | 0.0995 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137311 ave 137311 max 137311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137311 Ave neighs/atom = 1183.72 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810390 -13.798603 -13.798603 -3.7379948 2.3026666 -2.9250637 -10.591587 -13.798603 0 810400 -13.798648 -13.798648 2.3601581 3.0546165 5.8568476 -1.8309898 -13.798648 0 810500 -13.798668 -13.798668 0.09339177 -0.014245789 0.10776002 0.18666108 -13.798668 0 810600 -13.798668 -13.798668 0.020866868 0.080340838 0.015941036 -0.03368127 -13.798668 0 810700 -13.798668 -13.798668 -0.025522468 -0.039031398 -0.010198041 -0.027337967 -13.798668 0 810800 -13.798668 -13.798668 0.0068217699 0.02122169 0.0072300006 -0.0079863805 -13.798668 0 810900 -13.798668 -13.798668 -0.0062726043 0.01205535 -0.0050571852 -0.025815977 -13.798668 0 811000 -13.798668 -13.798668 -0.011232277 -0.0066579608 -0.01309753 -0.013941339 -13.798668 0 811100 -13.798668 -13.798668 0.00024476121 0.00024720403 0.00025024236 0.00023683725 -13.798668 0 811200 -13.798668 -13.798668 -3.9136827e-05 -3.424425e-05 -2.1314208e-05 -6.1852023e-05 -13.798668 0 811300 -13.798668 -13.798668 -1.7294922e-06 3.0835097e-06 -3.0555558e-05 2.2283572e-05 -13.798668 0 811400 -13.798668 -13.798668 3.7041014e-07 5.4167336e-07 2.5722619e-07 3.1233088e-07 -13.798668 0 811447 -13.798668 -13.798668 -5.0155808e-10 -2.5972748e-10 -9.4454277e-10 -3.0040399e-10 -13.798668 0 Loop time of 20.9467 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7986025956 -13.7986681549 -13.7986681549 Force two-norm initial, final = 0.0370044 3.49621e-10 Force max component initial, final = 0.0342709 6.71159e-11 Final line search alpha, max atom move = 0.5 3.35579e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.516 | 20.516 | 20.516 | 0.0 | 97.94 Neigh | 0.019477 | 0.019477 | 0.019477 | 0.0 | 0.09 Comm | 0.1063 | 0.1063 | 0.1063 | 0.0 | 0.51 Output | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.00 Modify | 0.0014641 | 0.0014641 | 0.0014641 | 0.0 | 0.01 Other | | 0.3034 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137263 ave 137263 max 137263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137263 Ave neighs/atom = 1183.3 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 : 811447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811447 -13.802086 -13.802086 -5.3387159 3.3640903 -4.3585686 -15.02167 -13.802086 0 811500 -13.802217 -13.802217 -0.047587622 0.011714498 -0.00051210737 -0.15396526 -13.802217 0 811600 -13.802222 -13.802222 -0.010200431 0.0015318857 0.059208109 -0.091341288 -13.802222 0 811700 -13.802222 -13.802222 -0.022279232 -0.092512633 0.026372693 -0.00069775669 -13.802222 0 811800 -13.802222 -13.802222 0.0023074495 -0.014964246 -0.023222414 0.045109009 -13.802222 0 811900 -13.802222 -13.802222 -0.0035239677 -0.0095673171 0.0018362886 -0.0028408746 -13.802222 0 812000 -13.802222 -13.802222 -0.00050764713 3.6177045e-05 -0.00093784352 -0.00062127492 -13.802222 0 812068 -13.802222 -13.802222 -0.00014270113 0.0001434873 -0.0011666932 0.00059510254 -13.802222 0 Loop time of 12.3025 on 1 procs for 621 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8020861596 -13.8022216927 -13.8022216927 Force two-norm initial, final = 0.0527325 4.28932e-06 Force max component initial, final = 0.0485988 3.77394e-06 Final line search alpha, max atom move = 1 3.77394e-06 Iterations, force evaluations = 621 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.019 | 12.019 | 12.019 | 0.0 | 97.69 Neigh | 0.040031 | 0.040031 | 0.040031 | 0.0 | 0.33 Comm | 0.06435 | 0.06435 | 0.06435 | 0.0 | 0.52 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.01 Other | | 0.1782 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137207 ave 137207 max 137207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137207 Ave neighs/atom = 1182.82 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 : 812068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812068 -13.80651 -13.80651 -6.7437498 4.345527 -5.7667932 -18.809983 -13.80651 0 812100 -13.806706 -13.806706 3.6936846 3.1578328 2.6153187 5.3079025 -13.806706 0 812200 -13.806724 -13.806724 0.18796926 0.24552507 0.0055510676 0.31283165 -13.806724 0 812300 -13.806725 -13.806725 0.06817204 0.078934572 0.014150003 0.11143155 -13.806725 0 812400 -13.806725 -13.806725 0.053554559 0.045643724 0.06226608 0.052753872 -13.806725 0 812500 -13.806725 -13.806725 -0.016564086 -0.015637754 -0.031616856 -0.0024376467 -13.806725 0 812600 -13.806725 -13.806725 -0.0024443094 -0.0026809203 -0.0015359857 -0.0031160221 -13.806725 0 812700 -13.806725 -13.806725 -1.2790109e-05 1.2533429e-05 -2.8422595e-06 -4.8061496e-05 -13.806725 0 812767 -13.806725 -13.806725 -4.3831899e-05 -5.0245035e-05 -3.0024428e-05 -5.1226233e-05 -13.806725 0 Loop time of 14.0248 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 = -13.8065100281 -13.8067247747 -13.8067247747 Force two-norm initial, final = 0.0663822 2.62663e-07 Force max component initial, final = 0.0608435 1.65704e-07 Final line search alpha, max atom move = 1 1.65704e-07 Iterations, force evaluations = 699 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.717 | 13.717 | 13.717 | 0.0 | 97.80 Neigh | 0.032885 | 0.032885 | 0.032885 | 0.0 | 0.23 Comm | 0.071807 | 0.071807 | 0.071807 | 0.0 | 0.51 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.00 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.01 Other | | 0.2023 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137279 ave 137279 max 137279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137279 Ave neighs/atom = 1183.44 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 : 812767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812767 -13.811608 -13.811608 -7.6034505 5.496104 -7.0717457 -21.23471 -13.811608 0 812800 -13.81185 -13.81185 0.76707534 0.29332286 0.73111025 1.2767929 -13.81185 0 812900 -13.811881 -13.811881 -0.29879827 -0.50518236 -0.79592805 0.40471561 -13.811881 0 813000 -13.811885 -13.811885 0.0023194197 -0.17135394 0.19024333 -0.011931135 -13.811885 0 813100 -13.811886 -13.811886 0.032332715 0.073992043 0.17341642 -0.15041032 -13.811886 0 813200 -13.811886 -13.811886 -4.0709456e-05 0.009979084 -0.014262138 0.0041609252 -13.811886 0 813300 -13.811886 -13.811886 -0.020153972 -0.00016301075 -0.025880153 -0.034418752 -13.811886 0 813400 -13.811886 -13.811886 -0.00026977117 -0.00020259098 0.00080112265 -0.0014078452 -13.811886 0 813488 -13.811886 -13.811886 -0.00012802206 -0.00013450322 -4.2606025e-05 -0.00020695694 -13.811886 0 Loop time of 14.5383 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8116075582 -13.8118864512 -13.8118864512 Force two-norm initial, final = 0.0758922 9.2673e-07 Force max component initial, final = 0.0686706 6.69308e-07 Final line search alpha, max atom move = 1 6.69308e-07 Iterations, force evaluations = 721 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.169 | 14.169 | 14.169 | 0.0 | 97.46 Neigh | 0.079006 | 0.079006 | 0.079006 | 0.0 | 0.54 Comm | 0.077882 | 0.077882 | 0.077882 | 0.0 | 0.54 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.01 Other | | 0.2107 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137327 ave 137327 max 137327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137327 Ave neighs/atom = 1183.85 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813488 -13.816896 -13.816896 -7.7374147 6.6425708 -8.2327022 -21.622113 -13.816896 0 813500 -13.817135 -13.817135 -5.8876009 -6.0052268 -8.3443159 -3.3132601 -13.817135 0 813600 -13.817189 -13.817189 -0.28463007 -0.78553663 -0.46177231 0.39341874 -13.817189 0 813700 -13.81719 -13.81719 -0.05056875 -0.051054847 0.01692755 -0.11757895 -13.81719 0 813800 -13.81719 -13.81719 -0.016408033 -0.010803655 -0.022298737 -0.016121707 -13.81719 0 813900 -13.81719 -13.81719 -0.0013964608 0.0025415058 0.01429114 -0.021022028 -13.81719 0 814000 -13.81719 -13.81719 -0.0018256888 -0.0041123396 0.0003317124 -0.0016964394 -13.81719 0 814100 -13.81719 -13.81719 0.0024888249 -0.00079464727 0.0037716056 0.0044895164 -13.81719 0 814187 -13.81719 -13.81719 -8.6176867e-05 -0.0011483735 0.00026520294 0.00062463993 -13.81719 0 Loop time of 14.2138 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 = -13.8168964547 -13.8171902124 -13.8171902124 Force two-norm initial, final = 0.0791922 4.33458e-06 Force max component initial, final = 0.0699052 3.71115e-06 Final line search alpha, max atom move = 1 3.71115e-06 Iterations, force evaluations = 699 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.87 | 13.87 | 13.87 | 0.0 | 97.58 Neigh | 0.061519 | 0.061519 | 0.061519 | 0.0 | 0.43 Comm | 0.075011 | 0.075011 | 0.075011 | 0.0 | 0.53 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.01 Other | | 0.2056 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137527 ave 137527 max 137527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137527 Ave neighs/atom = 1185.58 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 : 814187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814187 -13.821584 -13.821584 -6.7236932 7.7716227 -9.1206339 -18.822068 -13.821584 0 814200 -13.821769 -13.821769 -1.9620785 -3.5510913 0.67418101 -3.0093252 -13.821769 0 814300 -13.821809 -13.821809 0.018015776 -0.035094534 -0.00076179726 0.089903659 -13.821809 0 814400 -13.82181 -13.82181 -0.0047331879 -0.00014329847 0.0084174213 -0.022473686 -13.82181 0 814500 -13.82181 -13.82181 -0.00012468863 -0.0010585904 0.0017507419 -0.0010662174 -13.82181 0 814600 -13.82181 -13.82181 -0.0015874598 -0.0035016169 -0.0014436565 0.00018289403 -13.82181 0 814700 -13.82181 -13.82181 -4.2783718e-05 1.6519939e-05 -3.6346403e-05 -0.00010852469 -13.82181 0 814800 -13.82181 -13.82181 2.3232322e-05 1.9876061e-05 3.8267081e-05 1.1553823e-05 -13.82181 0 814893 -13.82181 -13.82181 2.3485983e-09 -7.9544867e-09 3.0175077e-09 1.1982774e-08 -13.82181 0 Loop time of 14.2469 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.821583704 -13.8218102242 -13.8218102242 Force two-norm initial, final = 0.0732566 1.78784e-09 Force max component initial, final = 0.0608367 4.14998e-10 Final line search alpha, max atom move = 0.5 2.07499e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.906 | 13.906 | 13.906 | 0.0 | 97.60 Neigh | 0.057803 | 0.057803 | 0.057803 | 0.0 | 0.41 Comm | 0.075379 | 0.075379 | 0.075379 | 0.0 | 0.53 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.01 Other | | 0.2069 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137511 ave 137511 max 137511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137511 Ave neighs/atom = 1185.44 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 : 814893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814893 -13.824525 -13.824525 -4.0753558 8.8584749 -9.4306677 -11.653875 -13.824525 0 814900 -13.824588 -13.824588 1.3685205 2.2035967 -0.69578017 2.597745 -13.824588 0 815000 -13.824613 -13.824613 -0.083406045 -0.17631456 -0.026698221 -0.047205353 -13.824613 0 815100 -13.824615 -13.824615 -0.051485199 -0.040336263 -0.071758387 -0.042360948 -13.824615 0 815200 -13.824615 -13.824615 -0.019791094 0.011245458 -0.031946411 -0.038672327 -13.824615 0 815300 -13.824615 -13.824615 -0.0052413919 0.0068411698 -0.020032368 -0.0025329775 -13.824615 0 815400 -13.824615 -13.824615 0.0022066171 0.00032871252 0.0053623273 0.00092881139 -13.824615 0 815500 -13.824615 -13.824615 0.00020222729 0.0012290813 -0.0044256217 0.0038032223 -13.824615 0 815599 -13.824615 -13.824615 -1.2262572e-08 3.507972e-07 -1.0906835e-07 -2.7851657e-07 -13.824615 0 Loop time of 14.1749 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8245247355 -13.8246154126 -13.8246154126 Force two-norm initial, final = 0.056838 6.39837e-08 Force max component initial, final = 0.0376594 1.32312e-08 Final line search alpha, max atom move = 0.5 6.61562e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.859 | 13.859 | 13.859 | 0.0 | 97.77 Neigh | 0.034756 | 0.034756 | 0.034756 | 0.0 | 0.25 Comm | 0.074459 | 0.074459 | 0.074459 | 0.0 | 0.53 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.01 Other | | 0.2054 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137485 ave 137485 max 137485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137485 Ave neighs/atom = 1185.22 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 : 815599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815599 -13.824419 -13.824419 0.36057039 9.5364972 -8.9984307 0.54364466 -13.824419 0 815600 -13.824425 -13.824425 -0.46129428 0.033797253 -0.85910371 -0.55857639 -13.824425 0 815700 -13.824425 -13.824425 -0.0020719597 -0.0034737185 -0.00096813905 -0.0017740216 -13.824425 0 815800 -13.824425 -13.824425 -9.6945238e-05 -8.6091161e-05 -9.970558e-05 -0.00010503897 -13.824425 0 815900 -13.824425 -13.824425 -3.0126508e-06 1.8784032e-06 -8.76007e-06 -2.1562856e-06 -13.824425 0 815954 -13.824425 -13.824425 4.1401615e-10 3.959021e-09 1.6756586e-09 -4.3926312e-09 -13.824425 0 Loop time of 7.21181 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8244189266 -13.8244254223 -13.8244254223 Force two-norm initial, final = 0.0424031 3.03372e-09 Force max component initial, final = 0.0308132 7.84475e-10 Final line search alpha, max atom move = 0.5 3.92237e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0698 | 7.0698 | 7.0698 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036513 | 0.036513 | 0.036513 | 0.0 | 0.51 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.01 Other | | 0.1049 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137422 ave 137422 max 137422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137422 Ave neighs/atom = 1184.67 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815954 -13.820393 -13.820393 6.180304 9.493652 -7.6525469 16.699807 -13.820393 0 816000 -13.820549 -13.820549 -0.10082709 -0.092665766 -0.054062283 -0.15575323 -13.820549 0 816100 -13.820556 -13.820556 0.037309208 0.066604722 -0.015893283 0.061216185 -13.820556 0 816200 -13.820556 -13.820556 0.072248517 0.06901098 0.10797693 0.03975764 -13.820556 0 816300 -13.820556 -13.820556 0.010123046 0.012381165 0.012910695 0.0050772757 -13.820556 0 816400 -13.820556 -13.820556 0.04438734 0.0634752 0.047438815 0.022248005 -13.820556 0 816500 -13.820556 -13.820556 -0.0055298439 -0.0088384735 -0.019289793 0.011538735 -13.820556 0 816600 -13.820556 -13.820556 0.00038035494 0.012811258 0.0050763288 -0.016746522 -13.820556 0 816700 -13.820556 -13.820556 -0.0043093997 0.00028117962 -0.0032533038 -0.009956075 -13.820556 0 816800 -13.820556 -13.820556 -0.00068008116 -0.00075612577 -0.00049562348 -0.00078849422 -13.820556 0 816900 -13.820556 -13.820556 -0.00053870442 -0.00038143535 -0.00044781544 -0.00078686246 -13.820556 0 817000 -13.820556 -13.820556 -2.1569598e-05 -8.8928974e-06 -1.7662687e-05 -3.8153209e-05 -13.820556 0 817100 -13.820556 -13.820556 7.669262e-07 1.0383381e-06 6.7228714e-07 5.9015336e-07 -13.820556 0 817162 -13.820556 -13.820556 1.5583633e-07 1.1292271e-07 2.2410308e-07 1.3048321e-07 -13.820556 0 Loop time of 24.1107 on 1 procs for 1208 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8203926902 -13.8205561926 -13.8205561926 Force two-norm initial, final = 0.0678053 9.59615e-10 Force max component initial, final = 0.0539589 7.24364e-10 Final line search alpha, max atom move = 1 7.24364e-10 Iterations, force evaluations = 1208 2411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.6 | 23.6 | 23.6 | 0.0 | 97.88 Neigh | 0.039486 | 0.039486 | 0.039486 | 0.0 | 0.16 Comm | 0.12255 | 0.12255 | 0.12255 | 0.0 | 0.51 Output | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.00 Modify | 0.0016658 | 0.0016658 | 0.0016658 | 0.0 | 0.01 Other | | 0.3469 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137382 ave 137382 max 137382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137382 Ave neighs/atom = 1184.33 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 : 817162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817162 -13.81267 -13.81267 12.018318 8.3315754 -5.6825202 33.405898 -13.81267 0 817200 -13.813228 -13.813228 -9.9356138 -11.194427 -6.0268709 -12.585544 -13.813228 0 817300 -13.81327 -13.81327 -0.14637646 -0.7961181 -0.11898194 0.47597065 -13.81327 0 817400 -13.813271 -13.813271 0.056084598 -0.0082727627 0.11983093 0.056695623 -13.813271 0 817500 -13.813272 -13.813272 -0.079872275 -0.04370109 -0.030346654 -0.16556908 -13.813272 0 817600 -13.813272 -13.813272 -0.036206922 -0.01892613 -0.052055139 -0.037639498 -13.813272 0 817700 -13.813272 -13.813272 0.0006189889 -0.0013472977 0.00095361644 0.002250648 -13.813272 0 817800 -13.813272 -13.813272 2.438221e-05 6.5925727e-05 1.7619823e-05 -1.0398919e-05 -13.813272 0 817879 -13.813272 -13.813272 3.543395e-07 6.7749691e-07 8.6894855e-08 2.9862674e-07 -13.813272 0 Loop time of 14.2813 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8126703157 -13.8132719593 -13.8132719593 Force two-norm initial, final = 0.115086 3.33153e-09 Force max component initial, final = 0.107958 2.19019e-09 Final line search alpha, max atom move = 0.5 1.09509e-09 Iterations, force evaluations = 717 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.954 | 13.954 | 13.954 | 0.0 | 97.71 Neigh | 0.047053 | 0.047053 | 0.047053 | 0.0 | 0.33 Comm | 0.074032 | 0.074032 | 0.074032 | 0.0 | 0.52 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.00 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.01 Other | | 0.2047 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137342 ave 137342 max 137342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137342 Ave neighs/atom = 1183.98 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 : 817879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817879 -13.802545 -13.802545 16.388818 6.3378831 -3.7206746 46.549246 -13.802545 0 817900 -13.803525 -13.803525 -0.15014572 -0.91966669 0.093285186 0.37594433 -13.803525 0 818000 -13.803639 -13.803639 0.053034592 -0.056622066 -0.21047602 0.42620186 -13.803639 0 818100 -13.803644 -13.803644 0.088850574 0.034254331 0.1625068 0.069790586 -13.803644 0 818200 -13.803644 -13.803644 -0.0048550772 0.041893275 -0.055637227 -0.00082127895 -13.803644 0 818300 -13.803645 -13.803645 0.0032118561 0.020358762 -0.0088378442 -0.0018853495 -13.803645 0 818400 -13.803645 -13.803645 -0.005177408 -0.0093927153 -0.0097082505 0.0035687419 -13.803645 0 818432 -13.803645 -13.803645 -0.0015155007 -0.0025728825 -0.00060159857 -0.0013720211 -13.803645 0 Loop time of 11.1007 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8025447004 -13.8036447076 -13.8036447076 Force two-norm initial, final = 0.155609 9.71559e-06 Force max component initial, final = 0.150486 8.32228e-06 Final line search alpha, max atom move = 1 8.32228e-06 Iterations, force evaluations = 553 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.801 | 10.801 | 10.801 | 0.0 | 97.30 Neigh | 0.080169 | 0.080169 | 0.080169 | 0.0 | 0.72 Comm | 0.059878 | 0.059878 | 0.059878 | 0.0 | 0.54 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.01 Other | | 0.159 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137222 ave 137222 max 137222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137222 Ave neighs/atom = 1182.95 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 : 818432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818432 -13.791552 -13.791552 18.566198 3.8386424 -2.1050692 53.965022 -13.791552 0 818500 -13.792936 -13.792936 0.024930668 0.1568297 0.12483983 -0.20687753 -13.792936 0 818600 -13.792966 -13.792966 0.041166563 0.011427002 0.097408865 0.014663822 -13.792966 0 818700 -13.792966 -13.792966 0.029441835 0.050573146 0.062141817 -0.024389459 -13.792966 0 818800 -13.792966 -13.792966 -6.7670487e-05 0.00068509501 0.00063133449 -0.001519441 -13.792966 0 818900 -13.792966 -13.792966 0.0024379972 0.0024520287 0.0021503073 0.0027116557 -13.792966 0 819000 -13.792966 -13.792966 -2.3817652e-06 -9.4685657e-06 -7.1000639e-06 9.4233342e-06 -13.792966 0 819100 -13.792966 -13.792966 -1.6671178e-07 -1.9735266e-07 -1.9464967e-07 -1.0813301e-07 -13.792966 0 819137 -13.792966 -13.792966 1.8021605e-09 -6.9240347e-08 5.5277089e-08 1.9369739e-08 -13.792966 0 Loop time of 14.059 on 1 procs for 705 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7915524009 -13.7929659036 -13.7929659036 Force two-norm initial, final = 0.178825 3.20713e-10 Force max component initial, final = 0.174545 2.24103e-10 Final line search alpha, max atom move = 0.5 1.12051e-10 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.676 | 13.676 | 13.676 | 0.0 | 97.28 Neigh | 0.10496 | 0.10496 | 0.10496 | 0.0 | 0.75 Comm | 0.075878 | 0.075878 | 0.075878 | 0.0 | 0.54 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.01 Other | | 0.2007 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137086 ave 137086 max 137086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137086 Ave neighs/atom = 1181.78 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 : 819137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819137 -13.780806 -13.780806 18.839844 1.6081626 -1.0205067 55.931876 -13.780806 0 819200 -13.782249 -13.782249 -0.44936878 -0.50106958 -0.35259808 -0.49443867 -13.782249 0 819300 -13.782277 -13.782277 -0.13082636 -0.32399058 0.060779964 -0.12926846 -13.782277 0 819400 -13.782278 -13.782278 -0.09125119 0.010218349 -0.075349318 -0.2086226 -13.782278 0 819500 -13.782279 -13.782279 -0.1607778 -0.16387015 -0.16481338 -0.15364986 -13.782279 0 819600 -13.78228 -13.78228 -0.043632294 -0.04565411 -0.062220429 -0.023022341 -13.78228 0 819700 -13.78228 -13.78228 -0.00044715716 0.0017566014 0.00039462476 -0.0034926977 -13.78228 0 819800 -13.78228 -13.78228 0.0092582982 0.010274016 0.012799223 0.0047016558 -13.78228 0 819900 -13.78228 -13.78228 8.1474017e-05 0.00021215046 0.00012885995 -9.6588353e-05 -13.78228 0 820000 -13.78228 -13.78228 1.9119022e-05 8.5809054e-06 3.2797559e-05 1.5978602e-05 -13.78228 0 820070 -13.78228 -13.78228 9.7204775e-05 0.00032562113 0.0001437716 -0.0001777784 -13.78228 0 Loop time of 18.6819 on 1 procs for 933 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.780806107 -13.7822798296 -13.7822798296 Force two-norm initial, final = 0.184848 1.30066e-06 Force max component initial, final = 0.181008 1.05454e-06 Final line search alpha, max atom move = 1 1.05454e-06 Iterations, force evaluations = 933 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.204 | 18.204 | 18.204 | 0.0 | 97.44 Neigh | 0.10572 | 0.10572 | 0.10572 | 0.0 | 0.57 Comm | 0.10024 | 0.10024 | 0.10024 | 0.0 | 0.54 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.0012951 | 0.0012951 | 0.0012951 | 0.0 | 0.01 Other | | 0.2702 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137110 ave 137110 max 137110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137110 Ave neighs/atom = 1181.98 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 : 820070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820070 -13.770902 -13.770902 17.856993 -0.12994992 -0.29791753 53.998847 -13.770902 0 820100 -13.772158 -13.772158 3.5902199 9.663699 -4.9017003 6.0086611 -13.772158 0 820200 -13.772249 -13.772249 2.0272693 -0.056163879 2.0372724 4.1006994 -13.772249 0 820300 -13.772251 -13.772251 -0.0044086646 -0.029964326 0.0029124317 0.013825901 -13.772251 0 820400 -13.772251 -13.772251 -0.0066537814 -0.0019103616 0.015870973 -0.033921955 -13.772251 0 820500 -13.772251 -13.772251 -0.00032848668 -0.0058408091 0.0047250633 0.00013028575 -13.772251 0 820600 -13.772251 -13.772251 -0.00025223323 -0.002856287 0.0016448368 0.00045475056 -13.772251 0 820700 -13.772251 -13.772251 -0.00069291452 0.00019961325 -0.0019583215 -0.00032003535 -13.772251 0 820800 -13.772251 -13.772251 0.0036736596 0.0017790243 0.007182933 0.0020590215 -13.772251 0 820900 -13.772251 -13.772251 -0.0066174915 -0.0046105386 -0.0029542539 -0.012287682 -13.772251 0 821000 -13.772251 -13.772251 0.00024806716 0.00039151433 -0.00091823768 0.0012709248 -13.772251 0 821100 -13.772251 -13.772251 0.00034909972 0.00014285556 0.00066381591 0.00024062768 -13.772251 0 821200 -13.772251 -13.772251 -8.6726132e-06 -7.2488664e-06 -6.0956731e-06 -1.26733e-05 -13.772251 0 821248 -13.772251 -13.772251 -3.7390983e-06 -4.2929322e-06 -1.0239679e-06 -5.9003948e-06 -13.772251 0 Loop time of 23.7364 on 1 procs for 1178 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.770901869 -13.7722513456 -13.7722513456 Force two-norm initial, final = 0.17835 2.70785e-08 Force max component initial, final = 0.174857 1.91055e-08 Final line search alpha, max atom move = 1 1.91055e-08 Iterations, force evaluations = 1178 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.178 | 23.178 | 23.178 | 0.0 | 97.65 Neigh | 0.089288 | 0.089288 | 0.089288 | 0.0 | 0.38 Comm | 0.1245 | 0.1245 | 0.1245 | 0.0 | 0.52 Output | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.00 Modify | 0.0016465 | 0.0016465 | 0.0016465 | 0.0 | 0.01 Other | | 0.3426 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137052 ave 137052 max 137052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137052 Ave neighs/atom = 1181.48 Neighbor list builds = 41 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 : 821248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821248 -13.762099 -13.762099 16.153103 -1.257577 0.088896094 49.627991 -13.762099 0 821300 -13.76319 -13.76319 0.12123008 -0.39622374 0.60844941 0.15146457 -13.76319 0 821400 -13.76323 -13.76323 0.04488737 0.18417718 0.052609505 -0.10212458 -13.76323 0 821500 -13.763231 -13.763231 -0.003798908 -0.0043352008 -0.036219593 0.02915807 -13.763231 0 821600 -13.763232 -13.763232 -0.0086591566 -0.026830315 -0.016629356 0.017482202 -13.763232 0 821700 -13.763232 -13.763232 0.007577783 0.01248686 0.0029910046 0.0072554847 -13.763232 0 821800 -13.763232 -13.763232 7.0689194e-06 -7.448832e-05 8.0715808e-05 1.497927e-05 -13.763232 0 821900 -13.763232 -13.763232 -1.8205657e-05 -9.709228e-05 0.00011575605 -7.328074e-05 -13.763232 0 821954 -13.763232 -13.763232 5.178038e-09 -2.7841737e-07 -3.5812081e-07 6.5207229e-07 -13.763232 0 Loop time of 14.1469 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7620987758 -13.7632317914 -13.7632317914 Force two-norm initial, final = 0.16396 4.53162e-09 Force max component initial, final = 0.160798 2.1127e-09 Final line search alpha, max atom move = 0.5 1.05635e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.79 | 13.79 | 13.79 | 0.0 | 97.48 Neigh | 0.075117 | 0.075117 | 0.075117 | 0.0 | 0.53 Comm | 0.075746 | 0.075746 | 0.075746 | 0.0 | 0.54 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.01 Other | | 0.2043 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136933 ave 136933 max 136933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136933 Ave neighs/atom = 1180.46 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 : 821954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821954 -13.761824 -13.761824 2.3008812 0.56217207 -0.7725396 7.1130111 -13.761824 0 822000 -13.761848 -13.761848 -0.21856647 -0.14566197 -0.15009785 -0.35993959 -13.761848 0 822100 -13.761849 -13.761849 0.017819747 0.081661523 -0.045402219 0.017199937 -13.761849 0 822200 -13.761849 -13.761849 -0.016912047 -0.063974331 -0.002057449 0.015295638 -13.761849 0 822300 -13.761849 -13.761849 0.020549508 0.0080241101 0.056548697 -0.0029242836 -13.761849 0 822400 -13.761849 -13.761849 0.004615535 0.0034849268 0.0058669659 0.0044947124 -13.761849 0 822500 -13.761849 -13.761849 -0.000831987 -0.0014177324 -0.00080690102 -0.00027132761 -13.761849 0 822600 -13.761849 -13.761849 7.7497757e-05 0.00013294229 0.00012512252 -2.5571545e-05 -13.761849 0 822687 -13.761849 -13.761849 1.4211544e-05 4.2479905e-05 4.4612689e-05 -4.4457964e-05 -13.761849 0 Loop time of 14.4699 on 1 procs for 733 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7618235184 -13.7618493107 -13.7618493107 Force two-norm initial, final = 0.0236915 3.17347e-07 Force max component initial, final = 0.0230595 1.44643e-07 Final line search alpha, max atom move = 0.5 7.23215e-08 Iterations, force evaluations = 733 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.167 | 14.167 | 14.167 | 0.0 | 97.91 Neigh | 0.017607 | 0.017607 | 0.017607 | 0.0 | 0.12 Comm | 0.074558 | 0.074558 | 0.074558 | 0.0 | 0.52 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.00 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.01 Other | | 0.2096 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136877 ave 136877 max 136877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136877 Ave neighs/atom = 1179.97 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 : 822687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822687 -13.753093 -13.753093 14.11166 -1.91239 0.090050217 44.15732 -13.753093 0 822700 -13.753815 -13.753815 0.48323916 0.87711823 0.89954287 -0.32694363 -13.753815 0 822800 -13.753972 -13.753972 -0.12673572 0.46328439 -1.445878 0.60238645 -13.753972 0 822900 -13.753986 -13.753986 -0.21522848 -0.12133013 -0.35950465 -0.16485066 -13.753986 0 823000 -13.753988 -13.753988 -0.080410424 -0.078154407 -0.13843583 -0.02464104 -13.753988 0 823100 -13.753989 -13.753989 0.30828318 0.28367516 0.34243283 0.29874156 -13.753989 0 823200 -13.753989 -13.753989 -0.039237971 -0.034226941 -0.026811247 -0.056675724 -13.753989 0 823300 -13.753989 -13.753989 -0.015695361 -0.012427371 -0.037880512 0.0032218016 -13.753989 0 823400 -13.753989 -13.753989 -0.00065531294 -0.015588787 -0.056072044 0.069694892 -13.753989 0 823500 -13.753989 -13.753989 -4.5822973e-06 -7.8545449e-05 -0.00019758953 0.00026238808 -13.753989 0 823600 -13.753989 -13.753989 -1.4801077e-05 0.00013605572 1.4282231e-05 -0.00019474118 -13.753989 0 823700 -13.753989 -13.753989 3.9248268e-06 -1.4045118e-06 6.9167846e-06 6.2622076e-06 -13.753989 0 823744 -13.753989 -13.753989 -8.9791882e-10 -3.3113703e-09 -5.7968159e-10 1.1972954e-09 -13.753989 0 Loop time of 21.2724 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7530932178 -13.7539894421 -13.7539894421 Force two-norm initial, final = 0.14598 4.02392e-10 Force max component initial, final = 0.143165 1.13908e-10 Final line search alpha, max atom move = 0.5 5.69541e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.774 | 20.774 | 20.774 | 0.0 | 97.66 Neigh | 0.075731 | 0.075731 | 0.075731 | 0.0 | 0.36 Comm | 0.11229 | 0.11229 | 0.11229 | 0.0 | 0.53 Output | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.00 Modify | 0.0014529 | 0.0014529 | 0.0014529 | 0.0 | 0.01 Other | | 0.3082 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136813 ave 136813 max 136813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136813 Ave neighs/atom = 1179.42 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 : 823744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823744 -13.746671 -13.746671 12.003024 -2.14675 0.20282298 37.953 -13.746671 0 823800 -13.747319 -13.747319 -0.11566297 0.21709011 -0.42737723 -0.13670178 -13.747319 0 823900 -13.747335 -13.747335 -0.070877484 -0.23404556 -0.0029235213 0.024336629 -13.747335 0 824000 -13.747335 -13.747335 -0.096779308 -0.036510047 -0.18459953 -0.069228348 -13.747335 0 824100 -13.747335 -13.747335 -0.0032843208 -0.047225137 -0.037188796 0.074560971 -13.747335 0 824200 -13.747335 -13.747335 -0.0056116534 -0.011983037 -0.011312051 0.0064601278 -13.747335 0 824300 -13.747335 -13.747335 -0.00034738467 -0.0015830134 0.00047096893 6.9890442e-05 -13.747335 0 824400 -13.747335 -13.747335 -2.0428762e-05 -8.3912266e-05 6.4507936e-05 -4.1881956e-05 -13.747335 0 824450 -13.747335 -13.747335 -2.9516043e-09 -4.4957991e-08 -7.5195206e-10 3.685513e-08 -13.747335 0 Loop time of 14.1423 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7466712702 -13.7473351234 -13.7473351234 Force two-norm initial, final = 0.125545 1.32134e-08 Force max component initial, final = 0.123113 3.58479e-09 Final line search alpha, max atom move = 0.5 1.79239e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.805 | 13.805 | 13.805 | 0.0 | 97.62 Neigh | 0.057885 | 0.057885 | 0.057885 | 0.0 | 0.41 Comm | 0.074163 | 0.074163 | 0.074163 | 0.0 | 0.52 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.01 Other | | 0.2037 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136717 ave 136717 max 136717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136717 Ave neighs/atom = 1178.59 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 : 824450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824450 -13.741384 -13.741384 9.8771047 -2.1473512 0.23651888 31.542147 -13.741384 0 824500 -13.741827 -13.741827 -0.35407163 -2.0930106 -0.53362369 1.5644194 -13.741827 0 824600 -13.741842 -13.741842 -0.15161282 0.35176985 -0.60830981 -0.19829849 -13.741842 0 824700 -13.741845 -13.741845 -0.18907842 -0.530641 -0.16624469 0.12965042 -13.741845 0 824800 -13.741846 -13.741846 -0.093806311 -0.25221901 -0.19868072 0.1694808 -13.741846 0 824900 -13.741848 -13.741848 -0.012075249 -0.015450516 -0.012876717 -0.0078985131 -13.741848 0 825000 -13.741848 -13.741848 -0.0049508057 -0.004301348 -0.0016277041 -0.008923365 -13.741848 0 825100 -13.741848 -13.741848 -0.00071808134 0.0013736695 -0.001833874 -0.0016940395 -13.741848 0 825200 -13.741848 -13.741848 -9.9563679e-06 -9.0890462e-05 2.1785446e-05 3.9235912e-05 -13.741848 0 825300 -13.741848 -13.741848 -4.1617243e-08 -1.1411174e-07 -1.0184015e-07 9.1100163e-08 -13.741848 0 825395 -13.741848 -13.741848 -5.1714603e-10 -8.0124652e-10 -3.2703422e-10 -4.2315734e-10 -13.741848 0 Loop time of 18.9023 on 1 procs for 945 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7413844532 -13.7418477626 -13.7418477626 Force two-norm initial, final = 0.104421 7.43747e-12 Force max component initial, final = 0.102363 2.60137e-12 Final line search alpha, max atom move = 0.5 1.30068e-12 Iterations, force evaluations = 945 1889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.487 | 18.487 | 18.487 | 0.0 | 97.80 Neigh | 0.044059 | 0.044059 | 0.044059 | 0.0 | 0.23 Comm | 0.096962 | 0.096962 | 0.096962 | 0.0 | 0.51 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.00 Modify | 0.0012856 | 0.0012856 | 0.0012856 | 0.0 | 0.01 Other | | 0.2726 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136727 ave 136727 max 136727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136727 Ave neighs/atom = 1178.68 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 : 825395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825395 -13.737169 -13.737169 7.8372263 -1.9600222 0.21712867 25.254572 -13.737169 0 825400 -13.737328 -13.737328 -29.774781 -34.925414 -35.108838 -19.290093 -13.737328 0 825500 -13.737468 -13.737468 0.016825699 0.013400308 -0.084417553 0.12149434 -13.737468 0 825600 -13.737469 -13.737469 0.005618754 0.13239445 0.0082776642 -0.12381585 -13.737469 0 825700 -13.737469 -13.737469 0.0059471044 0.040797003 0.037544134 -0.060499824 -13.737469 0 825800 -13.73747 -13.73747 -0.0023641431 0.022637857 7.9555378e-05 -0.029809841 -13.73747 0 825900 -13.73747 -13.73747 0.0010808303 0.0010455075 0.00093542937 0.001261554 -13.73747 0 826000 -13.73747 -13.73747 -0.00012403048 -2.8726256e-05 -4.5756722e-05 -0.00029760845 -13.73747 0 826099 -13.73747 -13.73747 -8.4451129e-08 1.6561551e-05 -1.9387808e-05 2.5729044e-06 -13.73747 0 Loop time of 14.08 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7371686385 -13.737469696 -13.737469696 Force two-norm initial, final = 0.0836696 8.33709e-08 Force max component initial, final = 0.0819896 6.29606e-08 Final line search alpha, max atom move = 1 6.29606e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.751 | 13.751 | 13.751 | 0.0 | 97.67 Neigh | 0.052012 | 0.052012 | 0.052012 | 0.0 | 0.37 Comm | 0.073331 | 0.073331 | 0.073331 | 0.0 | 0.52 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.01 Other | | 0.2022 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136789 ave 136789 max 136789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136789 Ave neighs/atom = 1179.22 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 : 826099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826099 -13.733968 -13.733968 5.9136446 -1.6021366 0.16087006 19.1822 -13.733968 0 826100 -13.733977 -13.733977 -3.6341546 -4.5994199 -4.0510544 -2.2519895 -13.733977 0 826200 -13.734137 -13.734137 0.45920215 0.6718557 0.41772169 0.28802905 -13.734137 0 826300 -13.73414 -13.73414 0.069858861 0.20226415 0.39772344 -0.39041101 -13.73414 0 826400 -13.734142 -13.734142 -0.11177547 -0.26575592 -0.10109677 0.031526268 -13.734142 0 826500 -13.734144 -13.734144 0.029533034 0.040311377 0.033003778 0.015283946 -13.734144 0 826600 -13.734144 -13.734144 0.00016226119 -0.00020395328 -0.00042821019 0.001118947 -13.734144 0 826700 -13.734144 -13.734144 -0.00029399323 -0.00033205002 -0.00041325293 -0.00013667674 -13.734144 0 826800 -13.734144 -13.734144 1.7733579e-06 1.911586e-05 1.2453118e-05 -2.6248904e-05 -13.734144 0 826815 -13.734144 -13.734144 -8.4689164e-08 -9.6131338e-08 -1.4113062e-07 -1.680553e-08 -13.734144 0 Loop time of 14.384 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7339676903 -13.7341440459 -13.7341440459 Force two-norm initial, final = 0.0635856 3.52879e-09 Force max component initial, final = 0.0622949 7.2288e-10 Final line search alpha, max atom move = 0.5 3.6144e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.063 | 14.063 | 14.063 | 0.0 | 97.77 Neigh | 0.037116 | 0.037116 | 0.037116 | 0.0 | 0.26 Comm | 0.074089 | 0.074089 | 0.074089 | 0.0 | 0.52 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.01 Other | | 0.208 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136717 ave 136717 max 136717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136717 Ave neighs/atom = 1178.59 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 : 826815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826815 -13.731736 -13.731736 4.0717219 -1.2107586 0.093571245 13.332353 -13.731736 0 826900 -13.731817 -13.731817 0.0034981767 0.17719401 0.059531509 -0.22623099 -13.731817 0 827000 -13.731821 -13.731821 0.24642756 -0.25760438 0.07070406 0.926183 -13.731821 0 827100 -13.731822 -13.731822 0.14854456 0.17135238 -0.0014053936 0.27568671 -13.731822 0 827200 -13.731823 -13.731823 -0.11200126 -0.19335411 -0.028198967 -0.1144507 -13.731823 0 827300 -13.731823 -13.731823 -0.0039858677 -0.0084208125 -0.00064509302 -0.0028916975 -13.731823 0 827400 -13.731823 -13.731823 -0.0068220306 -0.012352262 0.0011519696 -0.0092657996 -13.731823 0 827500 -13.731823 -13.731823 -0.0014121875 -0.00030640395 -0.0027974798 -0.0011326786 -13.731823 0 827593 -13.731823 -13.731823 1.576001e-05 1.1016538e-05 2.5986071e-05 1.0277421e-05 -13.731823 0 Loop time of 15.5712 on 1 procs for 778 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7317361606 -13.7318227868 -13.7318227868 Force two-norm initial, final = 0.0442247 1.26093e-07 Force max component initial, final = 0.0433078 8.44243e-08 Final line search alpha, max atom move = 0.5 4.22121e-08 Iterations, force evaluations = 778 1555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.234 | 15.234 | 15.234 | 0.0 | 97.84 Neigh | 0.028097 | 0.028097 | 0.028097 | 0.0 | 0.18 Comm | 0.080666 | 0.080666 | 0.080666 | 0.0 | 0.52 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.00 Modify | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.01 Other | | 0.2268 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136653 ave 136653 max 136653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136653 Ave neighs/atom = 1178.04 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 : 827593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827593 -13.73044 -13.73044 2.3888523 -0.63796968 0.059708689 7.7448178 -13.73044 0 827600 -13.73046 -13.73046 0.41776057 0.55307821 0.65185599 0.04834752 -13.73046 0 827700 -13.73047 -13.73047 0.010535749 -0.0053966616 -0.012932173 0.04993608 -13.73047 0 827800 -13.73047 -13.73047 -0.011791625 -0.0042326727 -0.0020263025 -0.0291159 -13.73047 0 827900 -13.73047 -13.73047 0.011933157 0.0099835486 0.0094085011 0.016407421 -13.73047 0 828000 -13.73047 -13.73047 0.00031430135 0.0013800177 -0.0010230331 0.00058591949 -13.73047 0 828100 -13.73047 -13.73047 -0.00060888863 -0.00022799115 -0.00076767294 -0.00083100179 -13.73047 0 828115 -13.73047 -13.73047 1.1532544e-05 9.0847671e-07 1.7700594e-05 1.5988561e-05 -13.73047 0 Loop time of 10.5116 on 1 procs for 522 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.730440385 -13.7304699685 -13.7304699685 Force two-norm initial, final = 0.025671 9.20231e-08 Force max component initial, final = 0.025162 5.75125e-08 Final line search alpha, max atom move = 1 5.75125e-08 Iterations, force evaluations = 522 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.291 | 10.291 | 10.291 | 0.0 | 97.90 Neigh | 0.013545 | 0.013545 | 0.013545 | 0.0 | 0.13 Comm | 0.054031 | 0.054031 | 0.054031 | 0.0 | 0.51 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.00 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.01 Other | | 0.1525 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136645 ave 136645 max 136645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136645 Ave neighs/atom = 1177.97 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828115 -13.730061 -13.730061 0.68706404 -0.21522739 -0.0034863345 2.2799058 -13.730061 0 828200 -13.730063 -13.730063 -0.021648272 -0.081881879 0.026328954 -0.0093918899 -13.730063 0 828300 -13.730064 -13.730064 -0.034828714 -0.058693719 -0.032162305 -0.013630119 -13.730064 0 828400 -13.730064 -13.730064 -0.016043379 -0.029094201 0.008112768 -0.027148703 -13.730064 0 828500 -13.730064 -13.730064 -0.0032833796 -0.0030357343 -0.0010779232 -0.0057364813 -13.730064 0 828600 -13.730064 -13.730064 -0.00069937362 -0.00080828888 -0.0012987512 8.9192436e-06 -13.730064 0 828700 -13.730064 -13.730064 -8.0688484e-05 -2.3006437e-05 -0.00016133253 -5.7726488e-05 -13.730064 0 828800 -13.730064 -13.730064 -3.0537801e-06 -5.0738682e-06 -2.7944475e-07 -3.8080275e-06 -13.730064 0 828821 -13.730064 -13.730064 6.4560607e-10 1.0472135e-09 4.4064755e-09 -3.5168708e-09 -13.730064 0 Loop time of 14.2211 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7300608911 -13.7300635365 -13.7300635365 Force two-norm initial, final = 0.00756688 2.89669e-09 Force max component initial, final = 0.0074079 7.38431e-10 Final line search alpha, max atom move = 0.5 3.69215e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.932 | 13.932 | 13.932 | 0.0 | 97.96 Neigh | 0.0076647 | 0.0076647 | 0.0076647 | 0.0 | 0.05 Comm | 0.072559 | 0.072559 | 0.072559 | 0.0 | 0.51 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.01 Other | | 0.208 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136687 ave 136687 max 136687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136687 Ave neighs/atom = 1178.34 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828821 -13.730592 -13.730592 -0.94671971 0.24209898 -0.063836058 -3.0184221 -13.730592 0 828900 -13.730597 -13.730597 0.012867702 0.033133819 0.028735645 -0.023266358 -13.730597 0 829000 -13.730597 -13.730597 -0.014108582 -0.021578455 -0.01168504 -0.0090622497 -13.730597 0 829100 -13.730597 -13.730597 0.00032533095 -0.00071024208 -0.0015769982 0.0032632331 -13.730597 0 829185 -13.730597 -13.730597 -1.6940698e-05 0.00056826255 -0.00061066325 -8.4213972e-06 -13.730597 0 Loop time of 7.3268 on 1 procs for 364 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7305920291 -13.7305966057 -13.7305966057 Force two-norm initial, final = 0.0100015 2.86356e-06 Force max component initial, final = 0.0098078 1.98416e-06 Final line search alpha, max atom move = 1 1.98416e-06 Iterations, force evaluations = 364 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1795 | 7.1795 | 7.1795 | 0.0 | 97.99 Neigh | 0.0045812 | 0.0045812 | 0.0045812 | 0.0 | 0.06 Comm | 0.037148 | 0.037148 | 0.037148 | 0.0 | 0.51 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.01 Other | | 0.105 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136695 ave 136695 max 136695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136695 Ave neighs/atom = 1178.41 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829185 -13.732044 -13.732044 -2.4540948 0.79918607 -0.10522754 -8.0562429 -13.732044 0 829200 -13.732072 -13.732072 -0.16462241 -0.74980345 0.22298177 0.032954435 -13.732072 0 829300 -13.732077 -13.732077 0.020927106 -0.19055126 0.031362062 0.22197052 -13.732077 0 829400 -13.732078 -13.732078 -0.05899172 -0.029428375 -0.26027097 0.11272418 -13.732078 0 829500 -13.732078 -13.732078 -0.01759206 -0.018279567 -0.0001741306 -0.034322484 -13.732078 0 829600 -13.732078 -13.732078 -0.0066922632 -0.017749828 0.021340358 -0.02366732 -13.732078 0 829700 -13.732078 -13.732078 -0.00023959739 -0.00096858412 0.00046017792 -0.00021038597 -13.732078 0 829800 -13.732078 -13.732078 -0.00098723764 -0.0038975274 0.00018623688 0.00074957757 -13.732078 0 829900 -13.732078 -13.732078 0.00077062948 0.00095729323 0.00094980161 0.0004047936 -13.732078 0 829953 -13.732078 -13.732078 -4.0735056e-06 -9.2747673e-06 -1.4275142e-06 -1.5182353e-06 -13.732078 0 Loop time of 15.2311 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.732044046 -13.7320783419 -13.7320783419 Force two-norm initial, final = 0.0267526 1.01622e-07 Force max component initial, final = 0.0261762 3.01318e-08 Final line search alpha, max atom move = 0.5 1.50659e-08 Iterations, force evaluations = 768 1531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.92 | 14.92 | 14.92 | 0.0 | 97.96 Neigh | 0.013931 | 0.013931 | 0.013931 | 0.0 | 0.09 Comm | 0.077193 | 0.077193 | 0.077193 | 0.0 | 0.51 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.01 Other | | 0.2191 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136671 ave 136671 max 136671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136671 Ave neighs/atom = 1178.2 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 : 829953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829953 -13.73444 -13.73444 -4.0421989 1.1690705 -0.13517535 -13.160492 -13.73444 0 830000 -13.734525 -13.734525 -1.2001215 -0.96030894 -1.5390831 -1.1009725 -13.734525 0 830100 -13.73453 -13.73453 0.0014888674 -0.25533863 -0.26015592 0.51996115 -13.73453 0 830200 -13.734532 -13.734532 0.17742755 0.15648747 0.3147573 0.06103789 -13.734532 0 830300 -13.734532 -13.734532 -0.024517637 -0.0042237946 0.023560579 -0.092889694 -13.734532 0 830400 -13.734532 -13.734532 -0.0020608844 -0.01282116 -0.0023901009 0.0090286072 -13.734532 0 830500 -13.734533 -13.734533 0.0014167387 0.010920989 -0.000372561 -0.0062982114 -13.734533 0 830600 -13.734533 -13.734533 -0.0016439494 -0.0053336725 -0.0035061683 0.0039079925 -13.734533 0 830696 -13.734533 -13.734533 -6.3165459e-08 2.5550563e-06 -2.0119445e-06 -7.3260827e-07 -13.734533 0 Loop time of 14.7757 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.7344402226 -13.7345325142 -13.7345325142 Force two-norm initial, final = 0.0436491 1.55154e-07 Force max component initial, final = 0.0427561 3.04089e-08 Final line search alpha, max atom move = 0.5 1.52044e-08 Iterations, force evaluations = 743 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.466 | 14.466 | 14.466 | 0.0 | 97.90 Neigh | 0.019506 | 0.019506 | 0.019506 | 0.0 | 0.13 Comm | 0.075214 | 0.075214 | 0.075214 | 0.0 | 0.51 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.01 Other | | 0.2137 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136703 ave 136703 max 136703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136703 Ave neighs/atom = 1178.47 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 : 830696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830696 -13.737818 -13.737818 -5.6131567 1.4936488 -0.18244383 -18.150675 -13.737818 0 830700 -13.737888 -13.737888 3.9666102 10.259484 17.510717 -15.870371 -13.737888 0 830800 -13.737996 -13.737996 -0.59787329 -0.84405315 0.36378524 -1.313352 -13.737996 0 830900 -13.737996 -13.737996 0.039174426 0.10443722 0.025124473 -0.012038414 -13.737996 0 831000 -13.737996 -13.737996 0.0069973852 -0.0018899082 0.01505246 0.0078296041 -13.737996 0 831100 -13.737996 -13.737996 3.8563621e-06 2.4035386e-05 1.1316614e-05 -2.3782914e-05 -13.737996 0 831200 -13.737996 -13.737996 -9.736789e-06 -4.0629957e-06 5.6623733e-06 -3.0809745e-05 -13.737996 0 831300 -13.737996 -13.737996 -1.2165757e-08 -7.3455807e-09 -1.1898199e-08 -1.7253492e-08 -13.737996 0 831371 -13.737996 -13.737996 2.7723216e-11 6.8182918e-11 3.6539001e-11 -2.1552272e-11 -13.737996 0 Loop time of 13.458 on 1 procs for 675 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7378176275 -13.7379964967 -13.7379964967 Force two-norm initial, final = 0.0601628 5.02763e-13 Force max component initial, final = 0.0589576 2.21413e-13 Final line search alpha, max atom move = 1 2.21413e-13 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.159 | 13.159 | 13.159 | 0.0 | 97.78 Neigh | 0.034642 | 0.034642 | 0.034642 | 0.0 | 0.26 Comm | 0.069513 | 0.069513 | 0.069513 | 0.0 | 0.52 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.01 Other | | 0.1935 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136775 ave 136775 max 136775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136775 Ave neighs/atom = 1179.09 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 : 831371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831371 -13.742225 -13.742225 -7.1906541 1.6994993 -0.2154007 -23.056061 -13.742225 0 831400 -13.742495 -13.742495 0.076487458 -0.0081575735 0.44019515 -0.2025752 -13.742495 0 831500 -13.74252 -13.74252 0.041417327 0.070201093 0.09601933 -0.041968443 -13.74252 0 831600 -13.74252 -13.74252 -0.08919939 -0.092540186 -0.11628291 -0.058775076 -13.74252 0 831700 -13.74252 -13.74252 0.023573973 0.018349955 0.016948456 0.035423506 -13.74252 0 831800 -13.74252 -13.74252 0.0039540265 -0.00038546975 0.010614367 0.0016331827 -13.74252 0 831900 -13.74252 -13.74252 -0.00028469234 -0.0012793615 0.00015975478 0.00026552973 -13.74252 0 832000 -13.74252 -13.74252 2.5906174e-06 -1.971855e-06 1.3556203e-05 -3.8124961e-06 -13.74252 0 832092 -13.74252 -13.74252 -7.2524739e-09 -9.914249e-07 1.1884601e-06 -2.1879264e-07 -13.74252 0 Loop time of 14.3035 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7422251423 -13.7425199961 -13.7425199961 Force two-norm initial, final = 0.0763688 6.33185e-09 Force max component initial, final = 0.0748726 3.85831e-09 Final line search alpha, max atom move = 0.5 1.92915e-09 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.982 | 13.982 | 13.982 | 0.0 | 97.75 Neigh | 0.040256 | 0.040256 | 0.040256 | 0.0 | 0.28 Comm | 0.074225 | 0.074225 | 0.074225 | 0.0 | 0.52 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.00 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.01 Other | | 0.2056 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136823 ave 136823 max 136823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136823 Ave neighs/atom = 1179.51 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 : 832092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832092 -13.747719 -13.747719 -8.7701006 1.7923188 -0.22684922 -27.875771 -13.747719 0 832100 -13.748011 -13.748011 1.9400867 -0.0041433854 0.34007857 5.4843249 -13.748011 0 832200 -13.748154 -13.748154 0.01977686 0.28803736 0.096279699 -0.32498648 -13.748154 0 832300 -13.74816 -13.74816 0.019956344 -0.064683014 0.064594041 0.059958003 -13.74816 0 832400 -13.74816 -13.74816 0.041388447 -0.076625286 0.13122475 0.069565876 -13.74816 0 832500 -13.74816 -13.74816 0.00011260267 -0.0040998679 -0.00061341598 0.0050510919 -13.74816 0 832600 -13.74816 -13.74816 0.00042355667 0.00044657036 0.00068345884 0.0001406408 -13.74816 0 832700 -13.74816 -13.74816 -2.0678044e-06 1.2178829e-05 6.6949292e-07 -1.9051736e-05 -13.74816 0 832798 -13.74816 -13.74816 -1.0278918e-09 4.3691165e-09 1.2707931e-08 -2.0160723e-08 -13.74816 0 Loop time of 14.22 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7477194087 -13.7481602082 -13.7481602082 Force two-norm initial, final = 0.092269 1.20095e-09 Force max component initial, final = 0.090495 2.88016e-10 Final line search alpha, max atom move = 0.5 1.44008e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.823 | 13.823 | 13.823 | 0.0 | 97.21 Neigh | 0.11129 | 0.11129 | 0.11129 | 0.0 | 0.78 Comm | 0.078501 | 0.078501 | 0.078501 | 0.0 | 0.55 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.01 Other | | 0.2055 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136875 ave 136875 max 136875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136875 Ave neighs/atom = 1179.96 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 : 832798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832798 -13.754358 -13.754358 -10.387796 1.6288747 -0.20633789 -32.585924 -13.754358 0 832800 -13.754388 -13.754388 -3.1316013 -4.0830565 -4.1524022 -1.1593453 -13.754388 0 832900 -13.754958 -13.754958 -0.50494271 0.37335311 -0.64105748 -1.2471237 -13.754958 0 833000 -13.754967 -13.754967 -0.44285969 -0.7845742 -0.27199273 -0.27201213 -13.754967 0 833100 -13.754969 -13.754969 0.13385007 0.4915136 0.042509645 -0.13247303 -13.754969 0 833200 -13.754973 -13.754973 0.074893919 -0.21819761 -0.0064546449 0.44933402 -13.754973 0 833300 -13.754973 -13.754973 -0.005225363 -0.018447548 -0.004408129 0.0071795882 -13.754973 0 833400 -13.754973 -13.754973 -0.041051696 -0.05351704 -0.034523721 -0.035114326 -13.754973 0 833500 -13.754973 -13.754973 3.2082697e-05 4.9711403e-05 0.00028119152 -0.00023465484 -13.754973 0 833505 -13.754973 -13.754973 6.9743098e-05 6.3889067e-05 7.6805426e-05 6.8534801e-05 -13.754973 0 Loop time of 14.216 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7543576152 -13.7549730107 -13.7549730107 Force two-norm initial, final = 0.107763 1.11567e-06 Force max component initial, final = 0.105744 2.49139e-07 Final line search alpha, max atom move = 0.5 1.2457e-07 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.837 | 13.837 | 13.837 | 0.0 | 97.33 Neigh | 0.094359 | 0.094359 | 0.094359 | 0.0 | 0.66 Comm | 0.077391 | 0.077391 | 0.077391 | 0.0 | 0.54 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.01 Other | | 0.2063 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136915 ave 136915 max 136915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136915 Ave neighs/atom = 1180.3 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833505 -13.762179 -13.762179 -11.899859 1.4015259 -0.12306863 -36.978034 -13.762179 0 833600 -13.762983 -13.762983 0.13975333 1.1984218 -0.51382825 -0.2653336 -13.762983 0 833700 -13.76299 -13.76299 0.27096855 0.32237066 0.35971664 0.13081836 -13.76299 0 833800 -13.76299 -13.76299 -0.074106768 -0.27550839 -0.0050781076 0.058266194 -13.76299 0 833900 -13.762992 -13.762992 -0.019733233 -0.019498435 0.020051512 -0.059752776 -13.762992 0 834000 -13.762992 -13.762992 -0.0004098997 -0.0037558689 -0.0098711068 0.012397277 -13.762992 0 834100 -13.762992 -13.762992 0.0014992907 0.0038020651 0.0034468191 -0.0027510122 -13.762992 0 834200 -13.762992 -13.762992 -0.0011881479 -0.0023892739 -0.001273548 9.8378257e-05 -13.762992 0 834300 -13.762992 -13.762992 -2.0743833e-05 -7.2672609e-05 -4.4351426e-07 1.0884625e-05 -13.762992 0 834400 -13.762992 -13.762992 5.8554541e-06 4.0296103e-06 8.0692338e-06 5.4675181e-06 -13.762992 0 834500 -13.762992 -13.762992 -2.1293766e-09 1.6069422e-08 -1.001313e-08 -1.2444421e-08 -13.762992 0 834600 -13.762992 -13.762992 9.1714476e-11 2.1680067e-10 -3.178294e-11 9.0125699e-11 -13.762992 0 834637 -13.762992 -13.762992 9.4759664e-11 9.7000498e-11 6.8928071e-11 1.1835042e-10 -13.762992 0 Loop time of 22.729 on 1 procs for 1132 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7621792957 -13.7629916577 -13.7629916577 Force two-norm initial, final = 0.122218 6.78735e-13 Force max component initial, final = 0.119942 3.83887e-13 Final line search alpha, max atom move = 1 3.83887e-13 Iterations, force evaluations = 1132 2261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.202 | 22.202 | 22.202 | 0.0 | 97.68 Neigh | 0.074562 | 0.074562 | 0.074562 | 0.0 | 0.33 Comm | 0.11974 | 0.11974 | 0.11974 | 0.0 | 0.53 Output | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.00 Modify | 0.0015593 | 0.0015593 | 0.0015593 | 0.0 | 0.01 Other | | 0.3307 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136881 ave 136881 max 136881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136881 Ave neighs/atom = 1180.01 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834637 -13.771176 -13.771176 -13.341865 0.78071633 0.051209091 -40.857521 -13.771176 0 834700 -13.772163 -13.772163 -0.13047565 0.86293066 -0.7948013 -0.45955631 -13.772163 0 834800 -13.772192 -13.772192 -0.038172556 -0.30431725 0.16301448 0.0267851 -13.772192 0 834900 -13.772193 -13.772193 0.025156494 0.18343084 0.22780064 -0.33576199 -13.772193 0 835000 -13.772194 -13.772194 -0.0043666363 0.0029529812 0.0036999339 -0.019752824 -13.772194 0 835100 -13.772194 -13.772194 -0.0045264884 -0.00033389388 -0.012821479 -0.00042409275 -13.772194 0 835200 -13.772194 -13.772194 -0.0013699314 -0.0011778028 -0.022223468 0.019291477 -13.772194 0 835300 -13.772194 -13.772194 -0.00061565688 0.0048945481 -0.003052961 -0.0036885577 -13.772194 0 835400 -13.772194 -13.772194 0.00013204864 0.00012584077 -0.0064551295 0.0067254346 -13.772194 0 835500 -13.772194 -13.772194 -0.00023135528 9.9387606e-05 -0.00016587677 -0.00062757667 -13.772194 0 835600 -13.772194 -13.772194 9.6244021e-05 4.3921067e-05 8.8795946e-05 0.00015601505 -13.772194 0 835700 -13.772194 -13.772194 -1.039078e-07 4.1730077e-06 1.3385255e-07 -4.6185837e-06 -13.772194 0 835709 -13.772194 -13.772194 3.375266e-08 -4.8564477e-06 1.1860295e-06 3.7716761e-06 -13.772194 0 Loop time of 21.4775 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.7711761679 -13.7721940156 -13.7721940156 Force two-norm initial, final = 0.134969 2.7191e-08 Force max component initial, final = 0.132457 1.57338e-08 Final line search alpha, max atom move = 0.5 7.86692e-09 Iterations, force evaluations = 1072 2139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.969 | 20.969 | 20.969 | 0.0 | 97.63 Neigh | 0.081293 | 0.081293 | 0.081293 | 0.0 | 0.38 Comm | 0.11389 | 0.11389 | 0.11389 | 0.0 | 0.53 Output | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.00 Modify | 0.0015311 | 0.0015311 | 0.0015311 | 0.0 | 0.01 Other | | 0.311 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137032 ave 137032 max 137032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137032 Ave neighs/atom = 1181.31 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 : 835709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835709 -13.781245 -13.781245 -14.579523 -0.19250128 0.37580901 -43.921876 -13.781245 0 835800 -13.782435 -13.782435 0.10114845 0.078579887 0.094660526 0.13020493 -13.782435 0 835900 -13.782449 -13.782449 0.013180469 0.024078838 -0.055982676 0.071445245 -13.782449 0 836000 -13.782449 -13.782449 0.28532704 0.18696293 0.34597327 0.32304493 -13.782449 0 836100 -13.782449 -13.782449 -0.0013572071 -0.038444586 0.0088098704 0.025563094 -13.782449 0 836200 -13.782449 -13.782449 0.0032744253 0.0038790011 -0.00041441255 0.0063586874 -13.782449 0 836300 -13.782449 -13.782449 0.006953455 0.0041439122 0.011582445 0.0051340074 -13.782449 0 836400 -13.782449 -13.782449 0.00049935155 0.0015579216 0.0003052193 -0.00036508623 -13.782449 0 836500 -13.782449 -13.782449 -2.4728645e-06 -4.3119109e-07 -1.4177919e-06 -5.5696105e-06 -13.782449 0 836600 -13.782449 -13.782449 9.0397522e-07 1.965802e-06 5.7701638e-08 6.8842201e-07 -13.782449 0 836700 -13.782449 -13.782449 3.742358e-09 -1.8460874e-09 4.0750617e-09 8.9980996e-09 -13.782449 0 836800 -13.782449 -13.782449 4.8280695e-09 5.3119832e-09 1.9477371e-09 7.224488e-09 -13.782449 0 836803 -13.782449 -13.782449 3.545351e-11 7.6692399e-11 3.0157442e-10 -2.7190629e-10 -13.782449 0 Loop time of 21.9571 on 1 procs for 1094 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.781244977 -13.7824489725 -13.7824489725 Force two-norm initial, final = 0.145065 3.21543e-12 Force max component initial, final = 0.14231 9.76593e-13 Final line search alpha, max atom move = 0.5 4.88296e-13 Iterations, force evaluations = 1094 2185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.411 | 21.411 | 21.411 | 0.0 | 97.51 Neigh | 0.1104 | 0.1104 | 0.1104 | 0.0 | 0.50 Comm | 0.11767 | 0.11767 | 0.11767 | 0.0 | 0.54 Output | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.00 Modify | 0.0014856 | 0.0014856 | 0.0014856 | 0.0 | 0.01 Other | | 0.3166 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137086 ave 137086 max 137086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137086 Ave neighs/atom = 1181.78 Neighbor list builds = 50 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836803 -13.792108 -13.792108 -15.333355 -1.5767898 0.99581274 -45.419088 -13.792108 0 836900 -13.793415 -13.793415 0.51773092 0.639913 0.78396933 0.12931042 -13.793415 0 837000 -13.793424 -13.793424 0.016532643 0.0078002332 -0.028145607 0.069943304 -13.793424 0 837100 -13.793425 -13.793425 -0.12186915 -0.11931705 -0.066311939 -0.17997847 -13.793425 0 837200 -13.793425 -13.793425 0.022903496 -0.0236752 0.112729 -0.020343308 -13.793425 0 837300 -13.793425 -13.793425 -0.016040429 -0.0096823578 -0.021858436 -0.016580494 -13.793425 0 837400 -13.793425 -13.793425 -0.0010875676 0.0070075204 -0.014763215 0.0044929917 -13.793425 0 837500 -13.793425 -13.793425 4.8292442e-05 4.6249685e-05 5.2854976e-05 4.5772666e-05 -13.793425 0 837600 -13.793425 -13.793425 4.7893814e-05 4.7093676e-05 0.0001039681 -7.380339e-06 -13.793425 0 837700 -13.793425 -13.793425 6.9633768e-06 -1.8331543e-06 6.2705355e-06 1.6452749e-05 -13.793425 0 837800 -13.793425 -13.793425 5.2051538e-07 2.1499011e-06 -3.8191193e-07 -2.0644301e-07 -13.793425 0 837872 -13.793425 -13.793425 5.8460568e-08 1.4624804e-07 -2.4692405e-08 5.3826071e-08 -13.793425 0 Loop time of 21.581 on 1 procs for 1069 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7921075193 -13.7934250181 -13.7934250181 Force two-norm initial, final = 0.150129 7.14341e-10 Force max component initial, final = 0.147072 4.73221e-10 Final line search alpha, max atom move = 0.5 2.36611e-10 Iterations, force evaluations = 1069 2135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.036 | 21.036 | 21.036 | 0.0 | 97.47 Neigh | 0.11838 | 0.11838 | 0.11838 | 0.0 | 0.55 Comm | 0.11439 | 0.11439 | 0.11439 | 0.0 | 0.53 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.0015092 | 0.0015092 | 0.0015092 | 0.0 | 0.01 Other | | 0.3105 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137158 ave 137158 max 137158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137158 Ave neighs/atom = 1182.4 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 : 837872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837872 -13.803196 -13.803196 -15.359756 -3.4777244 1.9394762 -44.541021 -13.803196 0 837900 -13.80431 -13.80431 -2.9447391 -0.40228689 -2.7659925 -5.665938 -13.80431 0 838000 -13.804481 -13.804481 0.74254794 0.43693177 0.90919838 0.88151367 -13.804481 0 838100 -13.804484 -13.804484 -0.0084448675 -0.20281367 -0.21442614 0.39190521 -13.804484 0 838200 -13.804485 -13.804485 -0.12985857 -0.097695481 -0.20042822 -0.091452023 -13.804485 0 838300 -13.804485 -13.804485 -0.0012774801 -0.0015351089 0.0041392248 -0.0064365562 -13.804485 0 838400 -13.804485 -13.804485 -0.0047265141 -0.0011456166 -0.018625541 0.0055916149 -13.804485 0 838500 -13.804485 -13.804485 -0.0010910866 6.3080204e-05 -0.0006072725 -0.0027290676 -13.804485 0 838578 -13.804485 -13.804485 -1.2538646e-08 4.0995132e-07 -6.4647367e-07 1.9890641e-07 -13.804485 0 Loop time of 14.2034 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8031964087 -13.804484788 -13.804484788 Force two-norm initial, final = 0.147674 4.841e-08 Force max component initial, final = 0.14414 9.96621e-09 Final line search alpha, max atom move = 0.5 4.98311e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.777 | 13.777 | 13.777 | 0.0 | 97.00 Neigh | 0.14305 | 0.14305 | 0.14305 | 0.0 | 1.01 Comm | 0.079003 | 0.079003 | 0.079003 | 0.0 | 0.56 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.01 Other | | 0.203 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137334 ave 137334 max 137334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137334 Ave neighs/atom = 1183.91 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 : 838578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838578 -13.813555 -13.813555 -14.101858 -5.6706466 3.39471 -40.029636 -13.813555 0 838600 -13.814448 -13.814448 -2.4883512 -10.443076 0.72195197 2.2560709 -13.814448 0 838700 -13.8146 -13.8146 -0.13982768 0.6444291 -2.3173167 1.2534045 -13.8146 0 838800 -13.814607 -13.814607 0.12623775 0.16788339 0.14848416 0.062345699 -13.814607 0 838900 -13.814607 -13.814607 0.0094411428 0.0089250532 0.011363188 0.008035187 -13.814607 0 839000 -13.814607 -13.814607 -0.00015074802 0.00017558199 -0.00052680616 -0.00010101989 -13.814607 0 839100 -13.814607 -13.814607 -2.3614292e-05 -2.0297909e-05 -5.2380551e-05 1.8355836e-06 -13.814607 0 839200 -13.814607 -13.814607 -8.6364879e-08 -2.5531262e-07 -5.2994139e-08 4.9212119e-08 -13.814607 0 839300 -13.814607 -13.814607 -4.425238e-10 -2.3514521e-10 -7.0290583e-10 -3.8952034e-10 -13.814607 0 839335 -13.814607 -13.814607 5.5399859e-12 6.653465e-11 -2.2132266e-12 -4.7701466e-11 -13.814607 0 Loop time of 15.1906 on 1 procs for 757 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8135552795 -13.8146070462 -13.8146070462 Force two-norm initial, final = 0.133943 3.18689e-13 Force max component initial, final = 0.129465 2.15066e-13 Final line search alpha, max atom move = 1 2.15066e-13 Iterations, force evaluations = 757 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.771 | 14.771 | 14.771 | 0.0 | 97.24 Neigh | 0.11956 | 0.11956 | 0.11956 | 0.0 | 0.79 Comm | 0.08175 | 0.08175 | 0.08175 | 0.0 | 0.54 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.01 Other | | 0.2167 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137478 ave 137478 max 137478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137478 Ave neighs/atom = 1185.16 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 : 839335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839335 -13.821864 -13.821864 -11.146368 -7.8008897 5.4026445 -31.040859 -13.821864 0 839400 -13.822476 -13.822476 -0.90502959 -2.6585568 2.8876801 -2.9442121 -13.822476 0 839500 -13.822492 -13.822492 0.037038962 0.08559354 -0.083761062 0.10928441 -13.822492 0 839600 -13.822493 -13.822493 0.1464669 0.078354904 0.27985991 0.081185887 -13.822493 0 839700 -13.822494 -13.822494 0.030521629 0.54942552 0.26567666 -0.72353729 -13.822494 0 839800 -13.822495 -13.822495 0.04991761 0.039728764 0.066187873 0.043836193 -13.822495 0 839900 -13.822495 -13.822495 0.010075602 0.015558954 0.01555028 -0.00088242697 -13.822495 0 840000 -13.822495 -13.822495 0.0016889495 0.007656904 0.0014343989 -0.0040244543 -13.822495 0 840100 -13.822495 -13.822495 -0.0010241491 -0.0024340896 -0.0017975387 0.0011591811 -13.822495 0 840200 -13.822495 -13.822495 -0.00032113516 -0.00059950684 -0.00037714755 1.3248901e-05 -13.822495 0 840300 -13.822495 -13.822495 -0.00042883222 -0.00038160251 -0.00077881836 -0.00012607578 -13.822495 0 840395 -13.822495 -13.822495 1.1265654e-07 4.638985e-06 4.0388266e-06 -8.339842e-06 -13.822495 0 Loop time of 21.3391 on 1 procs for 1060 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8218638667 -13.8224952414 -13.8224952414 Force two-norm initial, final = 0.107045 1.32792e-07 Force max component initial, final = 0.100342 3.15664e-08 Final line search alpha, max atom move = 0.5 1.57832e-08 Iterations, force evaluations = 1060 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.837 | 20.837 | 20.837 | 0.0 | 97.65 Neigh | 0.082059 | 0.082059 | 0.082059 | 0.0 | 0.38 Comm | 0.11186 | 0.11186 | 0.11186 | 0.0 | 0.52 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.0014503 | 0.0014503 | 0.0014503 | 0.0 | 0.01 Other | | 0.3062 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137646 ave 137646 max 137646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137646 Ave neighs/atom = 1186.6 Neighbor list builds = 37 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840395 -13.826812 -13.826812 -6.6164901 -9.5683725 7.6895006 -17.970598 -13.826812 0 840400 -13.826938 -13.826938 5.250638 -2.7308982 18.088845 0.39396672 -13.826938 0 840500 -13.827022 -13.827022 -0.10098469 -0.33474978 -0.55452203 0.58631773 -13.827022 0 840600 -13.827022 -13.827022 -0.068757842 -0.14792969 -0.095768323 0.037424487 -13.827022 0 840700 -13.827022 -13.827022 -0.0031747592 -0.0094656206 -0.0043923786 0.0043337217 -13.827022 0 840800 -13.827023 -13.827023 0.00084341427 0.00076435269 0.0012349161 0.00053097398 -13.827023 0 840900 -13.827023 -13.827023 0.00085852934 0.0047977093 -0.0044500968 0.0022279756 -13.827023 0 841000 -13.827023 -13.827023 0.00013638063 0.00019764908 -0.0004217514 0.00063324422 -13.827023 0 841100 -13.827023 -13.827023 -2.4245862e-06 1.4004416e-05 -3.6435239e-05 1.5157065e-05 -13.827023 0 841200 -13.827023 -13.827023 0.00010607182 0.00027920033 0.00058350726 -0.00054449213 -13.827023 0 841300 -13.827023 -13.827023 0.00023061336 3.1609419e-05 0.00050731875 0.0001529119 -13.827023 0 841400 -13.827023 -13.827023 -9.3516529e-06 -0.0001994153 0.00020739832 -3.6037977e-05 -13.827023 0 841500 -13.827023 -13.827023 -0.00059499614 -0.00027780089 -0.00068774283 -0.00081944469 -13.827023 0 841600 -13.827023 -13.827023 5.6270486e-06 4.3093085e-05 -4.8170858e-06 -2.1394853e-05 -13.827023 0 841700 -13.827023 -13.827023 4.0187865e-06 3.5355489e-06 5.5029296e-06 3.017881e-06 -13.827023 0 841800 -13.827023 -13.827023 -6.690818e-09 -3.241789e-08 -6.2583371e-09 1.8603773e-08 -13.827023 0 841900 -13.827023 -13.827023 -1.096941e-08 7.4036518e-08 -5.0081426e-08 -5.6863321e-08 -13.827023 0 842000 -13.827023 -13.827023 -9.7193153e-10 -2.9746578e-09 7.1504562e-09 -7.091593e-09 -13.827023 0 842100 -13.827023 -13.827023 1.2319889e-08 6.17727e-08 2.3340068e-09 -2.714704e-08 -13.827023 0 842174 -13.827023 -13.827023 -1.5451948e-09 -1.8688656e-09 -1.2980276e-09 -1.4686911e-09 -13.827023 0 Loop time of 35.6801 on 1 procs for 1779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8268119344 -13.8270225063 -13.8270225063 Force two-norm initial, final = 0.0714117 9.96852e-12 Force max component initial, final = 0.0580697 6.03857e-12 Final line search alpha, max atom move = 0.5 3.01928e-12 Iterations, force evaluations = 1779 3552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.947 | 34.947 | 34.947 | 0.0 | 97.95 Neigh | 0.032261 | 0.032261 | 0.032261 | 0.0 | 0.09 Comm | 0.18145 | 0.18145 | 0.18145 | 0.0 | 0.51 Output | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.00 Modify | 0.0024416 | 0.0024416 | 0.0024416 | 0.0 | 0.01 Other | | 0.5162 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137649 ave 137649 max 137649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137649 Ave neighs/atom = 1186.63 Neighbor list builds = 15 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 : 842174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842174 -13.827818 -13.827818 -1.2722044 -10.4321 9.7183578 -3.1028714 -13.827818 0 842200 -13.827831 -13.827831 -0.16620632 0.30802361 -0.32282661 -0.48381595 -13.827831 0 842300 -13.827832 -13.827832 -0.027508352 -0.0051203568 -0.032578722 -0.044825975 -13.827832 0 842400 -13.827832 -13.827832 -0.0060088611 -0.0018848679 -0.013472027 -0.0026696883 -13.827832 0 842500 -13.827832 -13.827832 -0.00020841842 -0.00019555772 -0.00083757282 0.00040787527 -13.827832 0 842529 -13.827832 -13.827832 -9.6678154e-08 -7.0906441e-07 4.1294898e-06 -3.7104598e-06 -13.827832 0 Loop time of 7.05434 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8278181711 -13.8278315775 -13.8278315775 Force two-norm initial, final = 0.0471896 3.20908e-07 Force max component initial, final = 0.0337029 6.40486e-08 Final line search alpha, max atom move = 0.5 3.20243e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9108 | 6.9108 | 6.9108 | 0.0 | 97.97 Neigh | 0.0046692 | 0.0046692 | 0.0046692 | 0.0 | 0.07 Comm | 0.036126 | 0.036126 | 0.036126 | 0.0 | 0.51 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.01 Other | | 0.1021 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137673 ave 137673 max 137673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137673 Ave neighs/atom = 1186.84 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 : 842529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842529 -13.825465 -13.825465 3.520017 -10.25431 10.89751 9.9168507 -13.825465 0 842600 -13.82553 -13.82553 -0.12818817 -0.096681569 0.0052861594 -0.29316911 -13.82553 0 842700 -13.825531 -13.825531 -0.081833903 0.036287856 -0.13278393 -0.14900564 -13.825531 0 842800 -13.825531 -13.825531 -0.035405697 -0.077414019 -0.01636168 -0.012441393 -13.825531 0 842900 -13.825531 -13.825531 0.0049727348 0.012614267 -0.0099134566 0.012217394 -13.825531 0 843000 -13.825531 -13.825531 0.0056956005 0.0096107639 0.014678453 -0.0072024152 -13.825531 0 843100 -13.825531 -13.825531 0.00035942838 0.00049895906 0.00030688126 0.00027244482 -13.825531 0 843200 -13.825531 -13.825531 0.00044400276 -2.9323927e-05 0.00046399403 0.00089733816 -13.825531 0 843300 -13.825531 -13.825531 1.7941368e-05 4.8923864e-05 1.9371676e-05 -1.4471437e-05 -13.825531 0 843400 -13.825531 -13.825531 -7.0855685e-08 -1.3413029e-06 8.1659216e-07 3.1214371e-07 -13.825531 0 843498 -13.825531 -13.825531 1.508882e-09 -3.6473568e-08 6.0137047e-09 3.498651e-08 -13.825531 0 Loop time of 19.7519 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 = -13.8254651964 -13.8255311937 -13.8255311937 Force two-norm initial, final = 0.0584038 1.81905e-10 Force max component initial, final = 0.0352052 1.17872e-10 Final line search alpha, max atom move = 1 1.17872e-10 Iterations, force evaluations = 969 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.332 | 19.332 | 19.332 | 0.0 | 97.88 Neigh | 0.03172 | 0.03172 | 0.03172 | 0.0 | 0.16 Comm | 0.10049 | 0.10049 | 0.10049 | 0.0 | 0.51 Output | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.00 Modify | 0.0013514 | 0.0013514 | 0.0013514 | 0.0 | 0.01 Other | | 0.2857 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137697 ave 137697 max 137697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137697 Ave neighs/atom = 1187.04 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 : 843498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843498 -13.821081 -13.821081 6.7661367 -9.2774831 10.998559 18.577334 -13.821081 0 843500 -13.821098 -13.821098 -0.43685396 1.2240051 0.12911066 -2.6636776 -13.821098 0 843600 -13.821283 -13.821283 -0.18402612 -0.098736375 -0.22731281 -0.22602916 -13.821283 0 843700 -13.821283 -13.821283 -0.0030121084 -0.0045090699 -0.006021152 0.0014938968 -13.821283 0 843800 -13.821283 -13.821283 0.011057476 0.020310616 0.0023237 0.010538111 -13.821283 0 843900 -13.821283 -13.821283 -0.001277009 7.3437056e-05 -0.0035486188 -0.00035584517 -13.821283 0 844000 -13.821283 -13.821283 -0.00070787527 -0.0027031046 0.00052874964 5.0729098e-05 -13.821283 0 844100 -13.821283 -13.821283 -0.0011745021 -0.0020004524 -0.00033660467 -0.0011864493 -13.821283 0 844200 -13.821283 -13.821283 8.4048584e-05 0.00015818387 0.00010623709 -1.2275209e-05 -13.821283 0 844204 -13.821283 -13.821283 -8.0316824e-07 -2.0603451e-07 2.0676939e-06 -4.2711641e-06 -13.821283 0 Loop time of 13.9317 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8210807675 -13.8212830372 -13.8212830372 Force two-norm initial, final = 0.0770045 9.72391e-07 Force max component initial, final = 0.0600216 2.53641e-07 Final line search alpha, max atom move = 0.5 1.2682e-07 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.637 | 13.637 | 13.637 | 0.0 | 97.88 Neigh | 0.021405 | 0.021405 | 0.021405 | 0.0 | 0.15 Comm | 0.071463 | 0.071463 | 0.071463 | 0.0 | 0.51 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.01 Other | | 0.2008 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137761 ave 137761 max 137761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137761 Ave neighs/atom = 1187.59 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 : 844204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844204 -13.815964 -13.815964 8.1817412 -7.9283629 10.098813 22.374774 -13.815964 0 844300 -13.816242 -13.816242 0.18903399 0.67826458 -0.13910639 0.027943782 -13.816242 0 844400 -13.816243 -13.816243 0.086009163 0.33223414 0.014848085 -0.089054731 -13.816243 0 844500 -13.816244 -13.816244 0.15322833 0.11583252 0.13849124 0.20536122 -13.816244 0 844600 -13.816244 -13.816244 -0.039046328 -0.0091330287 -0.0067877382 -0.10121822 -13.816244 0 844700 -13.816244 -13.816244 0.0061879731 0.0095821593 0.0068057147 0.0021760453 -13.816244 0 844800 -13.816244 -13.816244 2.3705163e-05 -1.677903e-05 -0.00017832443 0.00026621895 -13.816244 0 844900 -13.816244 -13.816244 -4.2935103e-06 -3.0269598e-06 -4.9812023e-06 -4.8723688e-06 -13.816244 0 844910 -13.816244 -13.816244 -5.0170172e-10 8.8339923e-10 -2.7505578e-09 3.6205342e-10 -13.816244 0 Loop time of 14.1827 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.815963596 -13.8162443132 -13.8162443132 Force two-norm initial, final = 0.0847707 5.34589e-10 Force max component initial, final = 0.072305 1.502e-10 Final line search alpha, max atom move = 0.5 7.51002e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.863 | 13.863 | 13.863 | 0.0 | 97.74 Neigh | 0.043013 | 0.043013 | 0.043013 | 0.0 | 0.30 Comm | 0.073056 | 0.073056 | 0.073056 | 0.0 | 0.52 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.01 Other | | 0.2028 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137649 ave 137649 max 137649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137649 Ave neighs/atom = 1186.63 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 : 844910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844910 -13.811008 -13.811008 8.0897528 -6.5098415 8.6440995 22.135 -13.811008 0 845000 -13.811276 -13.811276 0.072303231 -0.040304439 -0.011464668 0.2686788 -13.811276 0 845100 -13.811279 -13.811279 0.028359577 0.12935219 0.053305806 -0.097579268 -13.811279 0 845200 -13.811279 -13.811279 0.08678326 0.083055498 0.099558607 0.077735674 -13.811279 0 845300 -13.81128 -13.81128 -0.022525285 -0.07009342 -0.015210165 0.017727729 -13.81128 0 845400 -13.81128 -13.81128 -0.0051860754 -0.0062957372 -0.0045266573 -0.0047358319 -13.81128 0 845500 -13.81128 -13.81128 0.00033094314 0.0013766964 0.0013085974 -0.0016924644 -13.81128 0 845588 -13.81128 -13.81128 -7.4828815e-07 -1.2630077e-06 3.842685e-07 -1.3661252e-06 -13.81128 0 Loop time of 13.6717 on 1 procs for 678 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8110079845 -13.8112796109 -13.8112796109 Force two-norm initial, final = 0.0810717 3.15833e-07 Force max component initial, final = 0.0715475 7.20799e-08 Final line search alpha, max atom move = 0.5 3.604e-08 Iterations, force evaluations = 678 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.345 | 13.345 | 13.345 | 0.0 | 97.61 Neigh | 0.057699 | 0.057699 | 0.057699 | 0.0 | 0.42 Comm | 0.071485 | 0.071485 | 0.071485 | 0.0 | 0.52 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.01 Other | | 0.1964 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137425 ave 137425 max 137425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137425 Ave neighs/atom = 1184.7 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 : 845588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845588 -13.806731 -13.806731 7.1319609 -4.9893205 6.9298309 19.455372 -13.806731 0 845600 -13.806897 -13.806897 -3.3292044 -3.0421713 -0.88713913 -6.0583027 -13.806897 0 845700 -13.806939 -13.806939 0.039294869 0.0070888148 0.1045945 0.0062012885 -13.806939 0 845800 -13.806939 -13.806939 0.00079152626 -0.0023315916 9.1511374e-05 0.004614659 -13.806939 0 845900 -13.806939 -13.806939 0.00016450941 9.8748595e-06 0.00085692175 -0.00037326839 -13.806939 0 845943 -13.806939 -13.806939 -1.9755946e-08 1.6115731e-06 -1.9458298e-06 2.749888e-07 -13.806939 0 Loop time of 7.22572 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8067308687 -13.8069391836 -13.8069391836 Force two-norm initial, final = 0.0699547 9.76665e-08 Force max component initial, final = 0.0629016 2.06166e-08 Final line search alpha, max atom move = 0.5 1.03083e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0424 | 7.0424 | 7.0424 | 0.0 | 97.46 Neigh | 0.041999 | 0.041999 | 0.041999 | 0.0 | 0.58 Comm | 0.037968 | 0.037968 | 0.037968 | 0.0 | 0.53 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.01 Other | | 0.1027 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137321 ave 137321 max 137321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137321 Ave neighs/atom = 1183.8 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 : 845943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845943 -13.803408 -13.803408 5.5963355 -3.5930034 5.1080152 15.273995 -13.803408 0 846000 -13.803532 -13.803532 -0.026424062 -0.21991912 -0.080872559 0.22151949 -13.803532 0 846100 -13.803535 -13.803535 0.21423527 0.44466651 0.19363089 0.0044084236 -13.803535 0 846200 -13.803536 -13.803536 -0.065243344 0.025923305 0.061224045 -0.28287738 -13.803536 0 846300 -13.803536 -13.803536 -0.0068115227 -0.0099298455 0.073102955 -0.083607678 -13.803536 0 846400 -13.803537 -13.803537 0.01202312 0.016827125 0.0092588434 0.0099833907 -13.803537 0 846500 -13.803537 -13.803537 -0.0001140384 0.00020397866 0.0015583464 -0.0021044403 -13.803537 0 846600 -13.803537 -13.803537 -0.0037062337 -0.0050121045 -0.005366017 -0.00074057961 -13.803537 0 846700 -13.803537 -13.803537 -9.6978395e-05 4.585849e-05 5.0398653e-06 -0.00034183354 -13.803537 0 846800 -13.803537 -13.803537 1.8830828e-05 2.1879837e-05 2.7621112e-05 6.991534e-06 -13.803537 0 846900 -13.803537 -13.803537 2.7407702e-06 1.2989139e-06 3.4182634e-06 3.5051332e-06 -13.803537 0 847000 -13.803537 -13.803537 5.7555665e-08 5.6917981e-08 5.8297169e-08 5.7451846e-08 -13.803537 0 Loop time of 21.3121 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8034084889 -13.8035367102 -13.8035367102 Force two-norm initial, final = 0.0543483 3.83943e-10 Force max component initial, final = 0.0493937 1.88552e-10 Final line search alpha, max atom move = 0.5 9.42758e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.87 | 20.87 | 20.87 | 0.0 | 97.93 Neigh | 0.022679 | 0.022679 | 0.022679 | 0.0 | 0.11 Comm | 0.10947 | 0.10947 | 0.10947 | 0.0 | 0.51 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.001461 | 0.001461 | 0.001461 | 0.0 | 0.01 Other | | 0.308 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137321 ave 137321 max 137321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137321 Ave neighs/atom = 1183.8 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 : 847000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847000 -13.801178 -13.801178 3.7487509 -2.3605542 3.3093078 10.297499 -13.801178 0 847100 -13.801236 -13.801236 0.053966641 -0.036894502 0.18371393 0.015080494 -13.801236 0 847200 -13.801236 -13.801236 0.054683304 0.061846099 -0.062978398 0.16518221 -13.801236 0 847300 -13.801236 -13.801236 0.015367403 0.042952332 0.016931021 -0.013781145 -13.801236 0 847400 -13.801236 -13.801236 0.0013927164 0.0041679448 0.0048653663 -0.0048551619 -13.801236 0 847500 -13.801236 -13.801236 0.0014292515 0.002586868 -0.00090623993 0.0026071264 -13.801236 0 847600 -13.801236 -13.801236 0.0022770676 0.0020587224 0.002138444 0.0026340363 -13.801236 0 847700 -13.801236 -13.801236 0.00055164283 -0.00051122716 0.0012301714 0.00093598421 -13.801236 0 847800 -13.801236 -13.801236 -6.058958e-07 3.0504421e-05 9.3865375e-05 -0.00012618748 -13.801236 0 847821 -13.801236 -13.801236 -3.0770276e-05 8.9575389e-06 -5.1229956e-05 -5.0038411e-05 -13.801236 0 Loop time of 16.403 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 = -13.8011778157 -13.8012364272 -13.8012364272 Force two-norm initial, final = 0.0364672 2.42237e-07 Force max component initial, final = 0.0333064 1.65716e-07 Final line search alpha, max atom move = 1 1.65716e-07 Iterations, force evaluations = 821 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.052 | 16.052 | 16.052 | 0.0 | 97.86 Neigh | 0.026474 | 0.026474 | 0.026474 | 0.0 | 0.16 Comm | 0.085051 | 0.085051 | 0.085051 | 0.0 | 0.52 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.01 Other | | 0.2381 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137257 ave 137257 max 137257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137257 Ave neighs/atom = 1183.25 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 : 847821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847821 -13.800104 -13.800104 1.8250144 -1.0753437 1.5800675 4.9703195 -13.800104 0 847900 -13.800118 -13.800118 0.032668459 0.068922992 0.020284328 0.0087980561 -13.800118 0 848000 -13.800118 -13.800118 0.037992112 0.095348277 0.017979031 0.00064902884 -13.800118 0 848100 -13.800118 -13.800118 0.0033501668 0.0039070004 0.0047418395 0.0014016606 -13.800118 0 848200 -13.800118 -13.800118 -0.012750459 -0.017283977 -0.015596855 -0.0053705458 -13.800118 0 848300 -13.800118 -13.800118 0.005194816 0.0046915718 0.0055117612 0.0053811152 -13.800118 0 848366 -13.800118 -13.800118 -0.00053121698 -0.00093668499 4.5543224e-05 -0.00070250917 -13.800118 0 Loop time of 10.9282 on 1 procs for 545 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8001039815 -13.8001178259 -13.8001178259 Force two-norm initial, final = 0.0175443 3.87011e-06 Force max component initial, final = 0.016078 3.03022e-06 Final line search alpha, max atom move = 1 3.03022e-06 Iterations, force evaluations = 545 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.705 | 10.705 | 10.705 | 0.0 | 97.96 Neigh | 0.0083737 | 0.0083737 | 0.0083737 | 0.0 | 0.08 Comm | 0.056016 | 0.056016 | 0.056016 | 0.0 | 0.51 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.01 Other | | 0.158 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137329 ave 137329 max 137329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137329 Ave neighs/atom = 1183.87 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848366 -13.800211 -13.800211 -0.14348772 0.097819072 -0.11413649 -0.41414574 -13.800211 0 848400 -13.800211 -13.800211 -0.0029575261 -0.0050570268 -0.0062420895 0.0024265378 -13.800211 0 848500 -13.800211 -13.800211 -0.00099058258 -0.00092215212 -0.00085491806 -0.0011946775 -13.800211 0 848600 -13.800211 -13.800211 -0.00046834027 0.00025826126 -1.2704889e-05 -0.0016505772 -13.800211 0 848603 -13.800211 -13.800211 -0.00030643031 -0.00046233744 -0.00034393676 -0.00011301673 -13.800211 0 Loop time of 4.60381 on 1 procs for 237 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8002112095 -13.8002113016 -13.8002113016 Force two-norm initial, final = 0.00144956 1.96595e-06 Force max component initial, final = 0.00133976 1.49565e-06 Final line search alpha, max atom move = 1 1.49565e-06 Iterations, force evaluations = 237 473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5133 | 4.5133 | 4.5133 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023702 | 0.023702 | 0.023702 | 0.0 | 0.51 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.01 Other | | 0.06633 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137295 ave 137295 max 137295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137295 Ave neighs/atom = 1183.58 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848603 -13.801497 -13.801497 -2.0219539 1.2588873 -1.7510691 -5.5736799 -13.801497 0 848700 -13.801515 -13.801515 -0.22713524 -0.2426332 -0.24768653 -0.191086 -13.801515 0 848800 -13.801515 -13.801515 -0.0042645905 0.011331623 0.0046671384 -0.028792533 -13.801515 0 848900 -13.801515 -13.801515 0.00034563171 0.00036463395 0.00032036577 0.00035189543 -13.801515 0 848963 -13.801515 -13.801515 -7.4108746e-08 6.1032649e-06 1.2259627e-05 -1.8585218e-05 -13.801515 0 Loop time of 7.09806 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8014965991 -13.801514853 -13.801514853 Force two-norm initial, final = 0.0196949 1.00065e-07 Force max component initial, final = 0.0180308 6.01235e-08 Final line search alpha, max atom move = 0.5 3.00617e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9542 | 6.9542 | 6.9542 | 0.0 | 97.97 Neigh | 0.003758 | 0.003758 | 0.003758 | 0.0 | 0.05 Comm | 0.036502 | 0.036502 | 0.036502 | 0.0 | 0.51 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.01 Other | | 0.103 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137279 ave 137279 max 137279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137279 Ave neighs/atom = 1183.44 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848963 -13.803928 -13.803928 -3.766076 2.4978255 -3.3180165 -10.478037 -13.803928 0 849000 -13.80399 -13.80399 -0.034007837 -0.092458794 0.1513997 -0.16096441 -13.80399 0 849100 -13.803993 -13.803993 -0.27473486 -0.31471669 -0.70032713 0.19083924 -13.803993 0 849200 -13.803993 -13.803993 -0.0083800924 -0.032850522 -0.031606703 0.039316948 -13.803993 0 849300 -13.803993 -13.803993 0.0015711676 -0.03324018 0.0016551654 0.036298518 -13.803993 0 849400 -13.803993 -13.803993 0.0012589303 -0.010900748 0.0049897083 0.0096878303 -13.803993 0 849500 -13.803993 -13.803993 0.0012420489 0.001297072 0.0035435907 -0.0011145159 -13.803993 0 849600 -13.803993 -13.803993 -0.0094836323 -0.0017115155 -0.0022135964 -0.024525785 -13.803993 0 849700 -13.803993 -13.803993 0.0054618108 0.0052642533 0.0062284815 0.0048926976 -13.803993 0 849800 -13.803993 -13.803993 -0.0043236438 -0.0040471318 -0.0040428846 -0.0048809149 -13.803993 0 849900 -13.803993 -13.803993 0.00011933255 0.00011427599 8.6479117e-05 0.00015724252 -13.803993 0 850000 -13.803993 -13.803993 -5.5571032e-05 -5.1462607e-05 -2.9020293e-05 -8.6230198e-05 -13.803993 0 850020 -13.803993 -13.803993 -1.4093807e-09 -3.8179198e-07 4.7882608e-07 -1.0126224e-07 -13.803993 0 Loop time of 20.9134 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8039279624 -13.8039931959 -13.8039931959 Force two-norm initial, final = 0.037134 1.15099e-08 Force max component initial, final = 0.033894 2.23367e-09 Final line search alpha, max atom move = 0.5 1.11684e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.481 | 20.481 | 20.481 | 0.0 | 97.93 Neigh | 0.022745 | 0.022745 | 0.022745 | 0.0 | 0.11 Comm | 0.10669 | 0.10669 | 0.10669 | 0.0 | 0.51 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.00 Modify | 0.0014904 | 0.0014904 | 0.0014904 | 0.0 | 0.01 Other | | 0.3007 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137303 ave 137303 max 137303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137303 Ave neighs/atom = 1183.65 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 : 850020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850020 -13.807424 -13.807424 -5.4015384 3.6041286 -4.9267254 -14.882019 -13.807424 0 850100 -13.807551 -13.807551 -0.37089627 -0.65589827 -0.068794942 -0.3879956 -13.807551 0 850200 -13.807555 -13.807555 0.21603766 0.088521733 -0.080984732 0.64057598 -13.807555 0 850300 -13.807557 -13.807557 0.10238671 0.220827 -0.0058196247 0.092152765 -13.807557 0 850400 -13.807557 -13.807557 0.036032855 0.0063739411 -0.0014012453 0.10312587 -13.807557 0 850500 -13.807557 -13.807557 0.012356198 0.014175789 0.01748537 0.0054074343 -13.807557 0 850600 -13.807557 -13.807557 0.0037675335 -0.0065118809 0.0063151338 0.011499348 -13.807557 0 850700 -13.807557 -13.807557 0.011058582 0.015370321 0.0099101885 0.0078952376 -13.807557 0 850800 -13.807557 -13.807557 0.0032629472 0.0024499853 0.0065233904 0.00081546584 -13.807557 0 850900 -13.807557 -13.807557 0.00011085287 0.00022265958 0.00012346805 -1.3569022e-05 -13.807557 0 851000 -13.807557 -13.807557 8.5177583e-06 3.5484909e-05 -1.1400009e-05 1.4683749e-06 -13.807557 0 851086 -13.807557 -13.807557 3.120331e-07 3.7885745e-07 5.5944172e-08 5.0129768e-07 -13.807557 0 Loop time of 21.3727 on 1 procs for 1066 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8074238884 -13.8075571977 -13.8075571977 Force two-norm initial, final = 0.052978 3.1231e-09 Force max component initial, final = 0.0481337 1.62142e-09 Final line search alpha, max atom move = 0.5 8.10709e-10 Iterations, force evaluations = 1066 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.917 | 20.917 | 20.917 | 0.0 | 97.87 Neigh | 0.036301 | 0.036301 | 0.036301 | 0.0 | 0.17 Comm | 0.10931 | 0.10931 | 0.10931 | 0.0 | 0.51 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.00 Modify | 0.001534 | 0.001534 | 0.001534 | 0.0 | 0.01 Other | | 0.3083 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137231 ave 137231 max 137231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137231 Ave neighs/atom = 1183.03 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 : 851086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851086 -13.811817 -13.811817 -6.7075137 4.7381768 -6.4842538 -18.376464 -13.811817 0 851100 -13.811987 -13.811987 0.31168505 0.99437217 0.22492958 -0.28424659 -13.811987 0 851200 -13.81202 -13.81202 -0.64100555 -0.12342876 -0.6548485 -1.1447394 -13.81202 0 851300 -13.812023 -13.812023 -0.083691951 -0.15546558 -0.092100551 -0.0035097215 -13.812023 0 851400 -13.812023 -13.812023 -0.024255626 -0.040392169 -0.064174478 0.031799769 -13.812023 0 851500 -13.812024 -13.812024 -0.097566908 -0.10907424 -0.073027008 -0.11059948 -13.812024 0 851600 -13.812024 -13.812024 -0.00035480834 -0.00034884594 -0.00054650949 -0.00016906959 -13.812024 0 851700 -13.812024 -13.812024 -0.00021018479 -0.0015961205 -0.00012904294 0.0010946091 -13.812024 0 851800 -13.812024 -13.812024 -9.830411e-08 4.6328665e-09 -1.1244959e-07 -1.8709561e-07 -13.812024 0 Loop time of 14.1968 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8118168466 -13.8120236911 -13.8120236911 Force two-norm initial, final = 0.0660247 1.29787e-08 Force max component initial, final = 0.059425 2.87862e-09 Final line search alpha, max atom move = 0.5 1.43931e-09 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.873 | 13.873 | 13.873 | 0.0 | 97.72 Neigh | 0.044361 | 0.044361 | 0.044361 | 0.0 | 0.31 Comm | 0.073773 | 0.073773 | 0.073773 | 0.0 | 0.52 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.01 Other | | 0.2047 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137359 ave 137359 max 137359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137359 Ave neighs/atom = 1184.13 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851800 -13.81679 -13.81679 -7.4094149 6.0382574 -7.9138437 -20.352658 -13.81679 0 851900 -13.817047 -13.817047 -0.038311223 0.73626564 -0.64926125 -0.20193805 -13.817047 0 852000 -13.817048 -13.817048 0.04966839 0.14442818 0.040263433 -0.035686442 -13.817048 0 852100 -13.817049 -13.817049 -0.053184612 0.011907841 0.039846683 -0.21130836 -13.817049 0 852200 -13.817049 -13.817049 0.024390745 0.023071253 0.0426619 0.0074390827 -13.817049 0 852300 -13.817049 -13.817049 0.02513474 -0.0068683381 0.047998308 0.034274249 -13.817049 0 852400 -13.817049 -13.817049 0.0044920586 0.00043780092 0.0036431729 0.0093952019 -13.817049 0 852500 -13.817049 -13.817049 0.0059900117 0.011799233 0.00070535326 0.0054654486 -13.817049 0 852600 -13.817049 -13.817049 5.3811157e-05 -0.00014427153 0.00028152746 2.4177537e-05 -13.817049 0 852634 -13.817049 -13.817049 4.3773695e-05 0.00014456583 -6.8924199e-05 5.5679451e-05 -13.817049 0 Loop time of 16.8411 on 1 procs for 834 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8167897821 -13.8170492346 -13.8170492346 Force two-norm initial, final = 0.0745427 5.6498e-07 Force max component initial, final = 0.0658007 4.67206e-07 Final line search alpha, max atom move = 1 4.67206e-07 Iterations, force evaluations = 834 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.458 | 16.458 | 16.458 | 0.0 | 97.72 Neigh | 0.052419 | 0.052419 | 0.052419 | 0.0 | 0.31 Comm | 0.087618 | 0.087618 | 0.087618 | 0.0 | 0.52 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.00 Modify | 0.0011737 | 0.0011737 | 0.0011737 | 0.0 | 0.01 Other | | 0.2419 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137471 ave 137471 max 137471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137471 Ave neighs/atom = 1185.09 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 : 852634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852634 -13.821785 -13.821785 -7.3182152 7.3240293 -9.2136235 -20.065052 -13.821785 0 852700 -13.822037 -13.822037 -0.48635159 -0.18223681 -0.65238624 -0.62443173 -13.822037 0 852800 -13.822041 -13.822041 0.025965498 0.11480474 -0.05521521 0.018306961 -13.822041 0 852900 -13.822041 -13.822041 0.017828167 0.041483675 0.0066730675 0.005327759 -13.822041 0 853000 -13.822042 -13.822042 -0.010591073 -0.002264228 0.018358261 -0.047867252 -13.822042 0 853100 -13.822042 -13.822042 0.00010492435 0.0025761326 -0.0043267325 0.002065373 -13.822042 0 853200 -13.822042 -13.822042 8.152966e-05 -0.00041078125 0.0010249978 -0.00036962759 -13.822042 0 853300 -13.822042 -13.822042 -0.0015680346 -0.00029096215 -0.0041849786 -0.00022816301 -13.822042 0 853341 -13.822042 -13.822042 0.0002420817 0.00024223548 0.00024535918 0.00023865044 -13.822042 0 Loop time of 14.2575 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8217847927 -13.8220416742 -13.8220416742 Force two-norm initial, final = 0.0764307 1.76021e-06 Force max component initial, final = 0.0648548 7.92967e-07 Final line search alpha, max atom move = 0.5 3.96483e-07 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.932 | 13.932 | 13.932 | 0.0 | 97.72 Neigh | 0.043336 | 0.043336 | 0.043336 | 0.0 | 0.30 Comm | 0.07467 | 0.07467 | 0.07467 | 0.0 | 0.52 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.01 Other | | 0.2062 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137575 ave 137575 max 137575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137575 Ave neighs/atom = 1185.99 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 : 853341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853341 -13.825914 -13.825914 -5.8700444 8.691985 -10.060498 -16.24162 -13.825914 0 853400 -13.826081 -13.826081 -0.33999957 -0.21026598 -0.61237569 -0.19735704 -13.826081 0 853500 -13.826087 -13.826087 0.1416256 -0.016874666 0.3934457 0.048305771 -13.826087 0 853600 -13.826087 -13.826087 0.0182854 0.073743478 -0.017053548 -0.0018337292 -13.826087 0 853700 -13.826087 -13.826087 0.0032345198 0.0033347784 0.0039132967 0.0024554843 -13.826087 0 853800 -13.826087 -13.826087 -0.0044159558 -0.004665181 -0.0043740779 -0.0042086085 -13.826087 0 853900 -13.826087 -13.826087 2.8140098e-06 2.1293643e-06 -4.8591939e-07 6.7985844e-06 -13.826087 0 853964 -13.826087 -13.826087 -2.89954e-08 -1.5884357e-07 -1.5635658e-07 2.2821395e-07 -13.826087 0 Loop time of 12.4606 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.825913625 -13.8260872541 -13.8260872541 Force two-norm initial, final = 0.0687488 2.18885e-09 Force max component initial, final = 0.052484 7.37506e-10 Final line search alpha, max atom move = 1 7.37506e-10 Iterations, force evaluations = 623 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.184 | 12.184 | 12.184 | 0.0 | 97.78 Neigh | 0.029689 | 0.029689 | 0.029689 | 0.0 | 0.24 Comm | 0.065184 | 0.065184 | 0.065184 | 0.0 | 0.52 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.01 Other | | 0.1806 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137535 ave 137535 max 137535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137535 Ave neighs/atom = 1185.65 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 : 853964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853964 -13.827953 -13.827953 -2.7364822 9.9227318 -10.33271 -7.7994681 -13.827953 0 854000 -13.827998 -13.827998 0.25362227 0.1227194 0.22578764 0.41235976 -13.827998 0 854100 -13.828 -13.828 -0.078410791 -0.052191768 -0.11940438 -0.063636223 -13.828 0 854200 -13.828 -13.828 -0.011969695 -0.01304855 -0.018315187 -0.0045453491 -13.828 0 854300 -13.828 -13.828 -0.013106607 -0.01254003 -0.017290568 -0.0094892226 -13.828 0 854400 -13.828 -13.828 -0.00043148232 0.0017084723 -0.0013253287 -0.0016775905 -13.828 0 854418 -13.828 -13.828 0.00012293001 -0.00010650989 0.00044327746 3.2022469e-05 -13.828 0 Loop time of 9.08048 on 1 procs for 454 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.827953304 -13.827999867 -13.827999867 Force two-norm initial, final = 0.052983 2.84911e-06 Force max component initial, final = 0.0333834 1.43235e-06 Final line search alpha, max atom move = 0.5 7.16177e-07 Iterations, force evaluations = 454 907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8921 | 8.8921 | 8.8921 | 0.0 | 97.93 Neigh | 0.0094321 | 0.0094321 | 0.0094321 | 0.0 | 0.10 Comm | 0.046473 | 0.046473 | 0.046473 | 0.0 | 0.51 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.01 Other | | 0.1316 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137533 ave 137533 max 137533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137533 Ave neighs/atom = 1185.63 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854418 -13.826634 -13.826634 2.1263996 10.636254 -9.7107665 5.4537118 -13.826634 0 854500 -13.826659 -13.826659 -0.038052345 -0.034068091 -0.02954312 -0.050545825 -13.826659 0 854600 -13.826659 -13.826659 -0.012576679 0.0013143263 -0.022088551 -0.016955812 -13.826659 0 854700 -13.826659 -13.826659 -0.0047705619 -0.0029037256 -0.0062736348 -0.0051343253 -13.826659 0 854800 -13.826659 -13.826659 -0.00070763578 -0.00093721364 -0.0020637882 0.00087809452 -13.826659 0 854900 -13.826659 -13.826659 -0.00089493699 0.00037860491 -0.0013695842 -0.0016938317 -13.826659 0 855000 -13.826659 -13.826659 0.00039510491 0.00026618998 0.00084981171 6.9313039e-05 -13.826659 0 855100 -13.826659 -13.826659 0.00035314628 -0.00034857277 0.00043211194 0.00097589967 -13.826659 0 855144 -13.826659 -13.826659 -4.7772923e-05 1.2692608e-05 -9.0232677e-05 -6.57787e-05 -13.826659 0 Loop time of 14.4824 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8266339374 -13.8266589469 -13.8266589469 Force two-norm initial, final = 0.0498973 9.22252e-07 Force max component initial, final = 0.0343612 2.91589e-07 Final line search alpha, max atom move = 0.5 1.45794e-07 Iterations, force evaluations = 726 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.176 | 14.176 | 14.176 | 0.0 | 97.89 Neigh | 0.019769 | 0.019769 | 0.019769 | 0.0 | 0.14 Comm | 0.074616 | 0.074616 | 0.074616 | 0.0 | 0.52 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.00 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.01 Other | | 0.2104 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137517 ave 137517 max 137517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137517 Ave neighs/atom = 1185.49 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 : 855144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855144 -13.821301 -13.821301 8.144067 10.449172 -8.1846198 22.167649 -13.821301 0 855200 -13.821578 -13.821578 0.1928003 0.53108712 -0.0096978901 0.057011688 -13.821578 0 855300 -13.821584 -13.821584 -0.091003425 -0.066954796 -0.0090773028 -0.19697818 -13.821584 0 855400 -13.821584 -13.821584 0.036339598 -0.089213069 0.12149048 0.07674138 -13.821584 0 855500 -13.821584 -13.821584 -0.0016764611 -0.011363666 -0.016424874 0.022759157 -13.821584 0 855600 -13.821584 -13.821584 0.0086896851 -0.016508788 0.014213537 0.028364306 -13.821584 0 855700 -13.821584 -13.821584 -6.1449041e-05 0.0009743606 -0.00018598082 -0.0009727269 -13.821584 0 855800 -13.821584 -13.821584 7.8866273e-05 -0.00027400547 8.5864289e-05 0.00042474 -13.821584 0 855851 -13.821584 -13.821584 5.9928659e-05 6.0821189e-05 6.048248e-05 5.8482307e-05 -13.821584 0 Loop time of 14.1347 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.82130115 -13.8215838526 -13.8215838526 Force two-norm initial, final = 0.0848839 4.30297e-07 Force max component initial, final = 0.0716187 1.96522e-07 Final line search alpha, max atom move = 0.5 9.8261e-08 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.82 | 13.82 | 13.82 | 0.0 | 97.78 Neigh | 0.036389 | 0.036389 | 0.036389 | 0.0 | 0.26 Comm | 0.072852 | 0.072852 | 0.072852 | 0.0 | 0.52 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.01 Other | | 0.2038 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137502 ave 137502 max 137502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137502 Ave neighs/atom = 1185.36 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 : 855851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855851 -13.81249 -13.81249 13.816082 9.0371418 -6.0742338 38.485338 -13.81249 0 855900 -13.813245 -13.813245 -0.56966718 0.33018534 -0.69193177 -1.3472551 -13.813245 0 856000 -13.813277 -13.813277 -0.10126243 -0.10040487 -0.22928448 0.025902071 -13.813277 0 856100 -13.813277 -13.813277 0.0056844755 0.11966019 -0.11620428 0.013597514 -13.813277 0 856200 -13.813277 -13.813277 0.015757814 -0.00056151998 0.028265308 0.019569655 -13.813277 0 856300 -13.813277 -13.813277 -0.002506809 -0.0017590466 -0.0034372344 -0.0023241461 -13.813277 0 856400 -13.813277 -13.813277 -0.00013175717 -0.00015079262 -0.0005557129 0.00031123402 -13.813277 0 856500 -13.813277 -13.813277 4.5383021e-05 -0.00011600429 2.8620874e-05 0.00022353248 -13.813277 0 856530 -13.813277 -13.813277 0.00016989764 0.00024487496 0.00010243796 0.00016238001 -13.813277 0 Loop time of 13.5647 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 = -13.8124899807 -13.8132769873 -13.8132769873 Force two-norm initial, final = 0.131937 1.0184e-06 Force max component initial, final = 0.124367 7.91631e-07 Final line search alpha, max atom move = 1 7.91631e-07 Iterations, force evaluations = 679 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.212 | 13.212 | 13.212 | 0.0 | 97.40 Neigh | 0.082886 | 0.082886 | 0.082886 | 0.0 | 0.61 Comm | 0.072538 | 0.072538 | 0.072538 | 0.0 | 0.53 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.01 Other | | 0.1964 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137374 ave 137374 max 137374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137374 Ave neighs/atom = 1184.26 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 : 856530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856530 -13.801654 -13.801654 17.753503 6.7659071 -3.9606735 50.455276 -13.801654 0 856600 -13.802912 -13.802912 -0.0064254739 -0.22654839 -0.14607891 0.35335088 -13.802912 0 856700 -13.802931 -13.802931 -0.024112855 -0.05307619 -0.013921844 -0.0053405315 -13.802931 0 856800 -13.802931 -13.802931 -0.012718415 -0.027146421 -0.029788813 0.018779988 -13.802931 0 856900 -13.802931 -13.802931 0.0010695901 0.00082288079 0.0012382519 0.0011476375 -13.802931 0 857000 -13.802931 -13.802931 1.134956e-05 -2.2593317e-05 -1.5497643e-05 7.2139641e-05 -13.802931 0 857069 -13.802931 -13.802931 4.6312094e-06 4.7486903e-06 4.2003224e-06 4.9446154e-06 -13.802931 0 Loop time of 10.7924 on 1 procs for 539 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8016536978 -13.8029308065 -13.8029308065 Force two-norm initial, final = 0.168605 2.60379e-08 Force max component initial, final = 0.163113 1.59833e-08 Final line search alpha, max atom move = 1 1.59833e-08 Iterations, force evaluations = 539 1077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.517 | 10.517 | 10.517 | 0.0 | 97.45 Neigh | 0.062954 | 0.062954 | 0.062954 | 0.0 | 0.58 Comm | 0.057367 | 0.057367 | 0.057367 | 0.0 | 0.53 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.01 Other | | 0.1539 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137222 ave 137222 max 137222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137222 Ave neighs/atom = 1182.95 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 : 857069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857069 -13.790283 -13.790283 19.431415 4.1008455 -2.343893 56.537291 -13.790283 0 857100 -13.791681 -13.791681 -0.55958199 -1.3456669 -0.34535584 0.012276793 -13.791681 0 857200 -13.791819 -13.791819 -0.020406437 -0.022468609 -0.02617891 -0.012571791 -13.791819 0 857300 -13.79182 -13.79182 -0.0013845004 0.01016593 -0.0038384333 -0.010480998 -13.79182 0 857400 -13.79182 -13.79182 0.026792424 0.055202418 0.018664398 0.0065104569 -13.79182 0 857500 -13.79182 -13.79182 -0.00083947872 -0.0023661346 0.00015900176 -0.00031130332 -13.79182 0 857600 -13.79182 -13.79182 -0.0018733024 -0.002202411 -0.00036296484 -0.0030545312 -13.79182 0 857700 -13.79182 -13.79182 -5.5509568e-05 4.1040533e-05 -3.2284731e-05 -0.00017528451 -13.79182 0 857800 -13.79182 -13.79182 6.7000817e-06 -7.7506513e-05 6.867946e-05 2.8927297e-05 -13.79182 0 857900 -13.79182 -13.79182 1.2830696e-05 6.0899297e-05 -4.7044043e-05 2.4636835e-05 -13.79182 0 858000 -13.79182 -13.79182 4.7728991e-07 1.7332679e-06 6.9737774e-07 -9.9877592e-07 -13.79182 0 858065 -13.79182 -13.79182 -6.4064422e-07 -6.356031e-07 -1.3827367e-06 9.6407186e-08 -13.79182 0 Loop time of 19.962 on 1 procs for 996 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7902827977 -13.791819969 -13.791819969 Force two-norm initial, final = 0.187385 4.96374e-09 Force max component initial, final = 0.182871 4.47504e-09 Final line search alpha, max atom move = 1 4.47504e-09 Iterations, force evaluations = 996 1989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.49 | 19.49 | 19.49 | 0.0 | 97.64 Neigh | 0.078099 | 0.078099 | 0.078099 | 0.0 | 0.39 Comm | 0.10379 | 0.10379 | 0.10379 | 0.0 | 0.52 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.00 Modify | 0.001343 | 0.001343 | 0.001343 | 0.0 | 0.01 Other | | 0.288 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137086 ave 137086 max 137086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137086 Ave neighs/atom = 1181.78 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 : 858065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858065 -13.779366 -13.779366 19.361901 1.7700622 -1.1785152 57.494156 -13.779366 0 858100 -13.780823 -13.780823 -0.91911518 4.2367006 -2.879473 -4.1145732 -13.780823 0 858200 -13.780909 -13.780909 -0.012795885 -0.027176537 -0.036642905 0.025431788 -13.780909 0 858300 -13.78091 -13.78091 -0.010388171 0.014078475 -0.037622104 -0.0076208829 -13.78091 0 858400 -13.780911 -13.780911 -0.0040592215 -0.0059614172 -0.0045081631 -0.0017080843 -13.780911 0 858500 -13.780911 -13.780911 0.00017166224 -0.00022963961 0.00013117984 0.0006134465 -13.780911 0 858600 -13.780911 -13.780911 3.4298877e-06 1.9561261e-06 3.3416835e-06 4.9918534e-06 -13.780911 0 858700 -13.780911 -13.780911 2.0910343e-07 3.0492127e-07 1.4120997e-07 1.8117906e-07 -13.780911 0 858771 -13.780911 -13.780911 -4.3222968e-11 2.4524714e-12 -1.7156167e-10 3.9440292e-11 -13.780911 0 Loop time of 14.0583 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7793661056 -13.7809106506 -13.7809106506 Force two-norm initial, final = 0.190024 1.46708e-11 Force max component initial, final = 0.186076 3.45616e-12 Final line search alpha, max atom move = 0.5 1.72808e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.677 | 13.677 | 13.677 | 0.0 | 97.29 Neigh | 0.097974 | 0.097974 | 0.097974 | 0.0 | 0.70 Comm | 0.077225 | 0.077225 | 0.077225 | 0.0 | 0.55 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.01 Other | | 0.2046 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137062 ave 137062 max 137062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137062 Ave neighs/atom = 1181.57 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 : 858771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858771 -13.769406 -13.769406 18.099607 -0.0051991214 -0.50800751 54.812028 -13.769406 0 858800 -13.770676 -13.770676 1.1373106 0.88124322 2.3500406 0.18064802 -13.770676 0 858900 -13.770788 -13.770788 -0.074786401 -0.15471325 -0.008333333 -0.061312619 -13.770788 0 859000 -13.770789 -13.770789 -0.018869813 -0.06989509 -0.09507335 0.108359 -13.770789 0 859100 -13.770789 -13.770789 -0.014394768 0.0080119738 -0.006924351 -0.044271926 -13.770789 0 859200 -13.770789 -13.770789 -0.016100068 -0.021522621 -0.051038655 0.024261073 -13.770789 0 859300 -13.770789 -13.770789 -0.010711968 -0.0075726329 -0.00785353 -0.016709743 -13.770789 0 859400 -13.770789 -13.770789 0.0099356703 0.014504437 0.022924827 -0.0076222538 -13.770789 0 859500 -13.770789 -13.770789 0.011333784 0.016400928 0.008813816 0.0087866082 -13.770789 0 859600 -13.770789 -13.770789 -0.0015908635 -0.0019440801 -0.00063174438 -0.0021967661 -13.770789 0 859700 -13.770789 -13.770789 8.6449043e-06 -1.080315e-06 -1.4361049e-05 4.1376076e-05 -13.770789 0 859800 -13.770789 -13.770789 1.8323066e-05 5.773603e-05 4.1491684e-05 -4.4258517e-05 -13.770789 0 859828 -13.770789 -13.770789 -1.8030989e-08 -1.8454256e-07 1.739514e-07 -4.3501808e-08 -13.770789 0 Loop time of 21.4761 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7694056018 -13.7707893075 -13.7707893075 Force two-norm initial, final = 0.181038 2.77736e-08 Force max component initial, final = 0.177504 6.8501e-09 Final line search alpha, max atom move = 0.5 3.42505e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.964 | 20.964 | 20.964 | 0.0 | 97.62 Neigh | 0.084589 | 0.084589 | 0.084589 | 0.0 | 0.39 Comm | 0.11352 | 0.11352 | 0.11352 | 0.0 | 0.53 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.001538 | 0.001538 | 0.001538 | 0.0 | 0.01 Other | | 0.3119 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137036 ave 137036 max 137036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137036 Ave neighs/atom = 1181.34 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 : 859828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859828 -13.760605 -13.760605 16.22976 -1.1934939 -0.097568811 49.980343 -13.760605 0 859900 -13.761715 -13.761715 1.1804613 1.1009933 0.74458261 1.6958081 -13.761715 0 860000 -13.76175 -13.76175 -0.15595961 -0.43727231 0.031222511 -0.06182902 -13.76175 0 860100 -13.76175 -13.76175 0.00027601715 -0.0051452973 0.018611347 -0.012637998 -13.76175 0 860200 -13.76175 -13.76175 0.033349554 0.032519648 0.038456854 0.02907216 -13.76175 0 860300 -13.76175 -13.76175 0.013163518 -0.0023006391 0.0090669781 0.032724216 -13.76175 0 860400 -13.76175 -13.76175 -0.0028878942 -0.012218941 -0.0087468453 0.012302104 -13.76175 0 860500 -13.76175 -13.76175 -0.017789928 -0.017765234 -0.022785346 -0.012819205 -13.76175 0 860600 -13.76175 -13.76175 -0.00057155384 -0.0097787759 0.0050912158 0.0029728986 -13.76175 0 860697 -13.76175 -13.76175 -0.0016567233 -0.0018760997 -0.0020821419 -0.0010119285 -13.76175 0 Loop time of 17.4829 on 1 procs for 869 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7606049355 -13.7617504927 -13.7617504927 Force two-norm initial, final = 0.16512 9.6906e-06 Force max component initial, final = 0.161954 6.75027e-06 Final line search alpha, max atom move = 1 6.75027e-06 Iterations, force evaluations = 869 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.065 | 17.065 | 17.065 | 0.0 | 97.61 Neigh | 0.069163 | 0.069163 | 0.069163 | 0.0 | 0.40 Comm | 0.092645 | 0.092645 | 0.092645 | 0.0 | 0.53 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0012057 | 0.0012057 | 0.0012057 | 0.0 | 0.01 Other | | 0.2541 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136877 ave 136877 max 136877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136877 Ave neighs/atom = 1179.97 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 : 860697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860697 -13.760702 -13.760702 1.6838206 0.39887069 -0.63834872 5.29094 -13.760702 0 860700 -13.760703 -13.760703 1.2584146 0.52284841 0.74118386 2.5112116 -13.760703 0 860800 -13.760717 -13.760717 -0.040317965 -0.20962759 0.054655287 0.034018409 -13.760717 0 860900 -13.760717 -13.760717 -0.010076572 -0.017948147 -0.0059832646 -0.0062983046 -13.760717 0 861000 -13.760717 -13.760717 -0.002062802 -0.013121014 -0.0023621237 0.0092947315 -13.760717 0 861100 -13.760717 -13.760717 3.4400266e-05 -0.00050932707 6.8362384e-05 0.00054416548 -13.760717 0 861115 -13.760717 -13.760717 0.00012298737 -0.00011312905 0.00019146999 0.00029062116 -13.760717 0 Loop time of 8.32474 on 1 procs for 418 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7607024353 -13.7607168705 -13.7607168705 Force two-norm initial, final = 0.0176444 1.59019e-06 Force max component initial, final = 0.0171542 9.42245e-07 Final line search alpha, max atom move = 0.5 4.71123e-07 Iterations, force evaluations = 418 835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.146 | 8.146 | 8.146 | 0.0 | 97.85 Neigh | 0.013566 | 0.013566 | 0.013566 | 0.0 | 0.16 Comm | 0.043723 | 0.043723 | 0.043723 | 0.0 | 0.53 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.01 Other | | 0.1207 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136925 ave 136925 max 136925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136925 Ave neighs/atom = 1180.39 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861115 -13.751979 -13.751979 14.152905 -1.8207539 0.0046811487 44.274788 -13.751979 0 861200 -13.752848 -13.752848 -3.0756995 -4.5063758 -2.9097019 -1.8110208 -13.752848 0 861300 -13.752867 -13.752867 0.011188156 -0.24317273 0.36205023 -0.085313029 -13.752867 0 861400 -13.752872 -13.752872 0.11564257 0.1890037 0.11152217 0.046401843 -13.752872 0 861500 -13.752876 -13.752876 -0.14449707 -0.17108836 -0.35811754 0.095714689 -13.752876 0 861600 -13.752876 -13.752876 -0.0070250104 -0.0086970219 -0.009405381 -0.0029726282 -13.752876 0 861700 -13.752876 -13.752876 -0.0033610894 -0.0017545341 -0.0045380746 -0.0037906595 -13.752876 0 861800 -13.752876 -13.752876 -0.00073182048 0.0022318014 -0.0030967957 -0.0013304672 -13.752876 0 861900 -13.752876 -13.752876 -3.8730514e-05 -4.8936409e-05 -4.0580641e-05 -2.6674492e-05 -13.752876 0 862000 -13.752876 -13.752876 -7.8708221e-07 3.7502126e-06 1.5678495e-06 -7.6793087e-06 -13.752876 0 862100 -13.752876 -13.752876 6.5250655e-08 6.7580924e-08 4.3698358e-08 8.4472684e-08 -13.752876 0 862145 -13.752876 -13.752876 1.5813582e-09 -2.6332807e-11 -2.735841e-09 7.5062483e-09 -13.752876 0 Loop time of 21.099 on 1 procs for 1030 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7519787543 -13.7528761282 -13.7528761282 Force two-norm initial, final = 0.14635 4.11544e-11 Force max component initial, final = 0.143557 2.4338e-11 Final line search alpha, max atom move = 1 2.4338e-11 Iterations, force evaluations = 1030 2059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.563 | 20.563 | 20.563 | 0.0 | 97.46 Neigh | 0.11879 | 0.11879 | 0.11879 | 0.0 | 0.56 Comm | 0.11329 | 0.11329 | 0.11329 | 0.0 | 0.54 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.001462 | 0.001462 | 0.001462 | 0.0 | 0.01 Other | | 0.3024 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136813 ave 136813 max 136813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136813 Ave neighs/atom = 1179.42 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 : 862145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862145 -13.74559 -13.74559 11.995662 -2.0869859 0.092714517 37.981258 -13.74559 0 862200 -13.746234 -13.746234 0.097159939 -0.025175171 0.15400501 0.16264998 -13.746234 0 862300 -13.746252 -13.746252 -0.022601091 0.076349374 -0.075821883 -0.068330765 -13.746252 0 862400 -13.746252 -13.746252 0.047207799 0.041315927 0.072193281 0.02811419 -13.746252 0 862500 -13.746252 -13.746252 0.016173143 0.017451651 0.015713084 0.015354695 -13.746252 0 862600 -13.746252 -13.746252 -0.0037243203 -0.0014875657 -0.0042470301 -0.0054383651 -13.746252 0 862700 -13.746252 -13.746252 0.0012703413 0.0034702915 -0.00052072003 0.00086145247 -13.746252 0 862800 -13.746252 -13.746252 0.00040608574 -0.00032886432 0.00093708122 0.00061004032 -13.746252 0 862900 -13.746252 -13.746252 0.00010498217 0.0002338585 0.00010655361 -2.546558e-05 -13.746252 0 863000 -13.746252 -13.746252 -4.0218045e-06 -5.4175921e-06 -1.4618831e-05 7.9710097e-06 -13.746252 0 863100 -13.746252 -13.746252 1.6776148e-07 2.8912699e-07 6.8193077e-07 -4.6777333e-07 -13.746252 0 863200 -13.746252 -13.746252 -2.5484916e-09 -1.2194979e-09 -1.2666586e-09 -5.1593183e-09 -13.746252 0 Loop time of 21.2411 on 1 procs for 1055 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.745589904 -13.7462521144 -13.7462521144 Force two-norm initial, final = 0.125621 2.41003e-11 Force max component initial, final = 0.123214 1.67371e-11 Final line search alpha, max atom move = 0.5 8.36855e-12 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.767 | 20.767 | 20.767 | 0.0 | 97.77 Neigh | 0.061403 | 0.061403 | 0.061403 | 0.0 | 0.29 Comm | 0.10896 | 0.10896 | 0.10896 | 0.0 | 0.51 Output | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.00 Modify | 0.0014369 | 0.0014369 | 0.0014369 | 0.0 | 0.01 Other | | 0.3023 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136773 ave 136773 max 136773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136773 Ave neighs/atom = 1179.08 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 : 863200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863200 -13.740338 -13.740338 9.8018135 -2.1432074 0.1252747 31.423373 -13.740338 0 863300 -13.740789 -13.740789 0.67776057 0.83205259 0.29111805 0.91011106 -13.740789 0 863400 -13.740796 -13.740796 0.02040071 0.20462122 -0.25682024 0.11340115 -13.740796 0 863500 -13.740798 -13.740798 -0.035342707 -0.18776327 0.1548304 -0.073095254 -13.740798 0 863600 -13.740798 -13.740798 -0.03902282 -0.14128779 0.022961666 0.001257667 -13.740798 0 863700 -13.740798 -13.740798 -0.013355257 -0.017989015 -0.0094666646 -0.012610091 -13.740798 0 863800 -13.740798 -13.740798 -0.00031327558 -0.00031296541 -0.0004074637 -0.00021939764 -13.740798 0 863900 -13.740798 -13.740798 1.7020313e-05 8.6212905e-06 7.4328836e-06 3.5006764e-05 -13.740798 0 863906 -13.740798 -13.740798 1.7932811e-08 2.7128361e-07 -3.2283553e-07 1.0535036e-07 -13.740798 0 Loop time of 14.1111 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7403381217 -13.7407983295 -13.7407983295 Force two-norm initial, final = 0.104032 7.46667e-08 Force max component initial, final = 0.101985 1.81146e-08 Final line search alpha, max atom move = 0.5 9.0573e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.79 | 13.79 | 13.79 | 0.0 | 97.72 Neigh | 0.042812 | 0.042812 | 0.042812 | 0.0 | 0.30 Comm | 0.073468 | 0.073468 | 0.073468 | 0.0 | 0.52 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.01 Other | | 0.2037 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136741 ave 136741 max 136741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136741 Ave neighs/atom = 1178.8 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 : 863906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863906 -13.736154 -13.736154 7.7879933 -1.9332889 0.13809527 25.159174 -13.736154 0 864000 -13.73645 -13.73645 0.33468561 1.0181158 1.7600277 -1.7740867 -13.73645 0 864100 -13.736453 -13.736453 -0.037115334 0.02212064 -0.10254711 -0.030919527 -13.736453 0 864200 -13.736453 -13.736453 -0.0082610676 -0.021787706 0.010040273 -0.013035771 -13.736453 0 864300 -13.736453 -13.736453 0.00071353343 0.0011780767 -0.0013844041 0.0023469277 -13.736453 0 864400 -13.736453 -13.736453 -0.00058311629 -0.0094146737 -0.0067002382 0.014365563 -13.736453 0 864500 -13.736453 -13.736453 -0.00048420541 -0.00098605663 -0.00056343944 9.6879823e-05 -13.736453 0 864600 -13.736453 -13.736453 -0.001337279 0.00075549191 -0.0045290402 -0.00023828884 -13.736453 0 864633 -13.736453 -13.736453 3.7785629e-06 -1.3029377e-05 2.2862196e-05 1.5028693e-06 -13.736453 0 Loop time of 14.7831 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7361543089 -13.7364528301 -13.7364528301 Force two-norm initial, final = 0.0833484 5.41183e-07 Force max component initial, final = 0.0816859 1.31062e-07 Final line search alpha, max atom move = 0.5 6.55308e-08 Iterations, force evaluations = 727 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.418 | 14.418 | 14.418 | 0.0 | 97.53 Neigh | 0.072417 | 0.072417 | 0.072417 | 0.0 | 0.49 Comm | 0.077791 | 0.077791 | 0.077791 | 0.0 | 0.53 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 0.01 Other | | 0.2132 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136757 ave 136757 max 136757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136757 Ave neighs/atom = 1178.94 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 : 864633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864633 -13.732981 -13.732981 5.8672591 -1.6005334 0.11732432 19.084986 -13.732981 0 864700 -13.733154 -13.733154 -0.09260434 -0.54801608 -0.096658327 0.36686139 -13.733154 0 864800 -13.733156 -13.733156 -0.039762201 -0.061852568 -0.041308133 -0.016125901 -13.733156 0 864900 -13.733156 -13.733156 -0.0033748326 -0.009524007 0.0039206724 -0.0045211632 -13.733156 0 864988 -13.733156 -13.733156 -1.0452998e-06 -4.7405465e-06 -2.7148173e-07 1.8761288e-06 -13.733156 0 Loop time of 7.11377 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7329814732 -13.7331558673 -13.7331558673 Force two-norm initial, final = 0.0632652 5.39693e-07 Force max component initial, final = 0.0619838 1.34111e-07 Final line search alpha, max atom move = 0.5 6.70555e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9425 | 6.9425 | 6.9425 | 0.0 | 97.59 Neigh | 0.031194 | 0.031194 | 0.031194 | 0.0 | 0.44 Comm | 0.037257 | 0.037257 | 0.037257 | 0.0 | 0.52 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.00 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.01 Other | | 0.1023 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136677 ave 136677 max 136677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136677 Ave neighs/atom = 1178.25 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 : 864988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864988 -13.730773 -13.730773 4.0795874 -1.143029 0.10809188 13.273699 -13.730773 0 865000 -13.730841 -13.730841 0.14996773 0.41701306 -0.025961281 0.058851425 -13.730841 0 865100 -13.730853 -13.730853 -0.091648977 0.02550156 -0.16399227 -0.13645622 -13.730853 0 865200 -13.730856 -13.730856 -0.20162919 -0.14819156 -0.28811788 -0.16857815 -13.730856 0 865300 -13.730857 -13.730857 -0.062896327 -0.090463148 -0.083002364 -0.015223469 -13.730857 0 865400 -13.730858 -13.730858 -0.016671626 0.029979441 -0.02985752 -0.050136799 -13.730858 0 865500 -13.730858 -13.730858 -0.0097771683 -0.0037466574 -0.036856669 0.011271822 -13.730858 0 865600 -13.730858 -13.730858 -0.00054690431 -0.00022114784 0.00036131824 -0.0017808833 -13.730858 0 865700 -13.730858 -13.730858 0.0010979657 7.9461418e-05 0.0010471702 0.0021672656 -13.730858 0 865763 -13.730858 -13.730858 0.0023798918 0.0028540087 0.0015588727 0.002726794 -13.730858 0 Loop time of 15.4702 on 1 procs for 775 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7307728625 -13.7308584008 -13.7308584008 Force two-norm initial, final = 0.0440108 1.38039e-05 Force max component initial, final = 0.0431204 9.27313e-06 Final line search alpha, max atom move = 1 9.27313e-06 Iterations, force evaluations = 775 1549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.136 | 15.136 | 15.136 | 0.0 | 97.84 Neigh | 0.026346 | 0.026346 | 0.026346 | 0.0 | 0.17 Comm | 0.080792 | 0.080792 | 0.080792 | 0.0 | 0.52 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.01 Other | | 0.2259 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136669 ave 136669 max 136669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136669 Ave neighs/atom = 1178.18 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 : 865763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865763 -13.729495 -13.729495 2.3564406 -0.64713308 0.044489836 7.671965 -13.729495 0 865800 -13.729522 -13.729522 0.43280332 0.42485849 0.69064929 0.18290218 -13.729522 0 865900 -13.729524 -13.729524 0.0075525522 -0.030174564 0.027173319 0.025658902 -13.729524 0 866000 -13.729524 -13.729524 5.8408409e-05 -7.5417871e-06 -0.00019698715 0.00037975417 -13.729524 0 866100 -13.729524 -13.729524 0.00054115399 0.00019076103 0.00029662232 0.0011360786 -13.729524 0 866118 -13.729524 -13.729524 -4.9810365e-08 -2.1734247e-06 2.3157865e-06 -2.9179288e-07 -13.729524 0 Loop time of 7.20476 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7294947914 -13.7295237648 -13.7295237648 Force two-norm initial, final = 0.025433 6.35278e-08 Force max component initial, final = 0.0249271 1.42161e-08 Final line search alpha, max atom move = 0.5 7.10803e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0437 | 7.0437 | 7.0437 | 0.0 | 97.76 Neigh | 0.018337 | 0.018337 | 0.018337 | 0.0 | 0.25 Comm | 0.037463 | 0.037463 | 0.037463 | 0.0 | 0.52 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.01 Other | | 0.1046 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136709 ave 136709 max 136709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136709 Ave neighs/atom = 1178.53 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 : 866118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866118 -13.729128 -13.729128 0.63746485 -0.20081064 -0.044662447 2.1578677 -13.729128 0 866200 -13.729131 -13.729131 -0.0043446454 -0.018763124 0.0069592238 -0.0012300361 -13.729131 0 866300 -13.729131 -13.729131 0.0021111215 0.0021791982 0.00024136405 0.0039128023 -13.729131 0 866400 -13.729131 -13.729131 0.00088276212 0.00075177806 0.00054630226 0.001350206 -13.729131 0 866500 -13.729131 -13.729131 0.00058700116 0.0007490886 0.00069811077 0.0003138041 -13.729131 0 866600 -13.729131 -13.729131 -2.0771373e-05 -1.6172501e-05 -1.3443817e-05 -3.26978e-05 -13.729131 0 866700 -13.729131 -13.729131 4.3387951e-07 -7.7722206e-06 -9.9350887e-06 1.9008948e-05 -13.729131 0 866800 -13.729131 -13.729131 1.9332907e-07 2.0959441e-07 2.1361588e-07 1.5677692e-07 -13.729131 0 866900 -13.729131 -13.729131 -5.2926446e-08 -8.131766e-08 -8.262517e-08 5.1634907e-09 -13.729131 0 867000 -13.729131 -13.729131 -1.4288163e-08 -5.0603272e-09 -1.2749663e-09 -3.6529194e-08 -13.729131 0 867100 -13.729131 -13.729131 2.661999e-08 4.876263e-08 4.3306311e-08 -1.2208973e-08 -13.729131 0 867200 -13.729131 -13.729131 2.6992943e-09 7.7085448e-10 1.1689196e-08 -4.3621672e-09 -13.729131 0 867300 -13.729131 -13.729131 3.8486687e-10 1.8351023e-10 3.018728e-10 6.6921758e-10 -13.729131 0 867342 -13.729131 -13.729131 -4.6211188e-10 -7.9777516e-10 -6.4097258e-11 -5.244632e-10 -13.729131 0 Loop time of 24.5393 on 1 procs for 1224 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7291282085 -13.7291306762 -13.7291306762 Force two-norm initial, final = 0.00716856 3.12006e-12 Force max component initial, final = 0.00701188 2.59241e-12 Final line search alpha, max atom move = 1 2.59241e-12 Iterations, force evaluations = 1224 2443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.051 | 24.051 | 24.051 | 0.0 | 98.01 Neigh | 0.0041599 | 0.0041599 | 0.0041599 | 0.0 | 0.02 Comm | 0.12569 | 0.12569 | 0.12569 | 0.0 | 0.51 Output | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.00 Modify | 0.0016994 | 0.0016994 | 0.0016994 | 0.0 | 0.01 Other | | 0.3566 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136703 ave 136703 max 136703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136703 Ave neighs/atom = 1178.47 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867342 -13.729667 -13.729667 -0.95858794 0.23463471 -0.06213829 -3.0482602 -13.729667 0 867400 -13.729671 -13.729671 0.019429602 0.11616038 -0.04534556 -0.01252601 -13.729671 0 867500 -13.729672 -13.729672 0.0076902642 -0.079694023 0.066447677 0.036317139 -13.729672 0 867600 -13.729672 -13.729672 0.0304323 0.044751607 0.024027917 0.022517375 -13.729672 0 867700 -13.729672 -13.729672 -0.0010718411 0.0082499704 -0.014093723 0.0026282293 -13.729672 0 867800 -13.729672 -13.729672 0.0014230157 0.0039801351 0.0035725648 -0.0032836527 -13.729672 0 867900 -13.729672 -13.729672 -0.00070123144 -0.0010264702 -0.0016225886 0.00054536446 -13.729672 0 868000 -13.729672 -13.729672 0.0010219969 0.0018562262 0.0019731921 -0.00076342775 -13.729672 0 868100 -13.729672 -13.729672 -7.5135015e-05 -9.3233564e-05 -7.783362e-05 -5.4337862e-05 -13.729672 0 868200 -13.729672 -13.729672 2.5008522e-05 3.2384336e-05 3.8738076e-05 3.903153e-06 -13.729672 0 868300 -13.729672 -13.729672 -3.0697479e-05 -3.1366595e-05 -3.8093442e-05 -2.2632401e-05 -13.729672 0 868399 -13.729672 -13.729672 4.4787077e-10 -3.2276858e-08 3.5701875e-08 -2.081404e-09 -13.729672 0 Loop time of 21.2122 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7296670201 -13.7296717403 -13.7296717403 Force two-norm initial, final = 0.0101006 9.82807e-10 Force max component initial, final = 0.00990544 2.40714e-10 Final line search alpha, max atom move = 0.5 1.20357e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.789 | 20.789 | 20.789 | 0.0 | 98.01 Neigh | 0.004986 | 0.004986 | 0.004986 | 0.0 | 0.02 Comm | 0.10842 | 0.10842 | 0.10842 | 0.0 | 0.51 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.00 Modify | 0.0014679 | 0.0014679 | 0.0014679 | 0.0 | 0.01 Other | | 0.3076 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136703 ave 136703 max 136703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136703 Ave neighs/atom = 1178.47 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868399 -13.731122 -13.731122 -2.449706 0.80480378 -0.056737961 -8.0971839 -13.731122 0 868400 -13.731123 -13.731123 1.086932 1.82234 1.4915657 -0.053109688 -13.731123 0 868500 -13.731156 -13.731156 0.050331296 0.013014178 0.050238203 0.087741506 -13.731156 0 868600 -13.731156 -13.731156 -0.058924625 -0.045706666 -0.13113821 7.1001863e-05 -13.731156 0 868700 -13.731156 -13.731156 0.0008844722 0.0015145553 0.012670196 -0.011531335 -13.731156 0 868800 -13.731156 -13.731156 0.0047630418 0.0052309036 0.0050938982 0.0039643237 -13.731156 0 868900 -13.731156 -13.731156 -0.0051619782 -0.0089840895 -0.0053979806 -0.0011038645 -13.731156 0 869000 -13.731156 -13.731156 7.5618493e-05 0.00010577689 7.6940263e-05 4.4138327e-05 -13.731156 0 869100 -13.731156 -13.731156 -0.00011075455 -0.00012286889 -9.3867634e-05 -0.00011552712 -13.731156 0 869105 -13.731156 -13.731156 -1.2309951e-07 -4.4353347e-07 -1.7758307e-07 2.5181801e-07 -13.731156 0 Loop time of 14.1065 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7311217709 -13.7311564045 -13.7311564045 Force two-norm initial, final = 0.026888 5.39309e-08 Force max component initial, final = 0.026311 1.31455e-08 Final line search alpha, max atom move = 0.5 6.57273e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.816 | 13.816 | 13.816 | 0.0 | 97.94 Neigh | 0.013445 | 0.013445 | 0.013445 | 0.0 | 0.10 Comm | 0.071893 | 0.071893 | 0.071893 | 0.0 | 0.51 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.01 Other | | 0.2036 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136607 ave 136607 max 136607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136607 Ave neighs/atom = 1177.65 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 : 869105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869105 -13.733516 -13.733516 -4.0503406 1.1555456 -0.1102578 -13.19631 -13.733516 0 869200 -13.733608 -13.733608 -0.38081939 -1.0632387 -0.48562722 0.40640774 -13.733608 0 869300 -13.733609 -13.733609 0.026766879 0.016604499 0.082625834 -0.018929695 -13.733609 0 869400 -13.733609 -13.733609 -0.015059992 -0.0071521187 -0.027765097 -0.010262759 -13.733609 0 869500 -13.733609 -13.733609 -0.00012753554 -0.00090709794 0.00037397001 0.0001505213 -13.733609 0 869600 -13.733609 -13.733609 -3.9399421e-05 5.217982e-05 -0.00016006552 -1.0312563e-05 -13.733609 0 869700 -13.733609 -13.733609 -7.8962824e-08 -3.5800966e-08 -9.44814e-08 -1.066061e-07 -13.733609 0 869800 -13.733609 -13.733609 -4.1795873e-09 -8.5725051e-09 1.1987061e-08 -1.5953318e-08 -13.733609 0 869812 -13.733609 -13.733609 1.3441355e-09 1.0767878e-09 1.6744087e-09 1.2812101e-09 -13.733609 0 Loop time of 14.2045 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7335159649 -13.733608759 -13.733608759 Force two-norm initial, final = 0.0437632 1.22118e-11 Force max component initial, final = 0.0428754 5.43934e-12 Final line search alpha, max atom move = 0.5 2.71967e-12 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.899 | 13.899 | 13.899 | 0.0 | 97.85 Neigh | 0.026812 | 0.026812 | 0.026812 | 0.0 | 0.19 Comm | 0.072686 | 0.072686 | 0.072686 | 0.0 | 0.51 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.01 Other | | 0.2052 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136687 ave 136687 max 136687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136687 Ave neighs/atom = 1178.34 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 : 869812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869812 -13.736888 -13.736888 -5.6114654 1.4887127 -0.14978363 -18.173325 -13.736888 0 869900 -13.737067 -13.737067 0.0050787735 0.0097298169 0.069380893 -0.063874389 -13.737067 0 870000 -13.737068 -13.737068 0.071103301 0.050695841 0.033133055 0.12948101 -13.737068 0 870100 -13.737068 -13.737068 -0.0082167846 0.01245808 -0.025345845 -0.011762589 -13.737068 0 870200 -13.737068 -13.737068 -0.0031805425 -0.00068032544 -0.0052180573 -0.0036432447 -13.737068 0 870300 -13.737068 -13.737068 -0.00014452982 -0.00018197495 -0.0002906855 3.9070988e-05 -13.737068 0 870400 -13.737068 -13.737068 2.6895396e-08 -2.1369376e-07 1.280318e-07 1.6634814e-07 -13.737068 0 870500 -13.737068 -13.737068 1.7117373e-08 2.2729163e-08 1.4290997e-08 1.4331961e-08 -13.737068 0 870537 -13.737068 -13.737068 -1.436883e-09 6.5306999e-09 -3.1313045e-09 -7.7100444e-09 -13.737068 0 Loop time of 14.4465 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7368882304 -13.7370675863 -13.7370675863 Force two-norm initial, final = 0.0602371 3.49588e-11 Force max component initial, final = 0.0590352 2.50456e-11 Final line search alpha, max atom move = 1 2.50456e-11 Iterations, force evaluations = 725 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.119 | 14.119 | 14.119 | 0.0 | 97.73 Neigh | 0.041638 | 0.041638 | 0.041638 | 0.0 | 0.29 Comm | 0.075088 | 0.075088 | 0.075088 | 0.0 | 0.52 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.01 Other | | 0.2097 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136727 ave 136727 max 136727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136727 Ave neighs/atom = 1178.68 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 : 870537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870537 -13.741288 -13.741288 -7.1880267 1.6886321 -0.17663021 -23.076082 -13.741288 0 870600 -13.741576 -13.741576 0.086729019 -0.051722827 0.19769268 0.11421721 -13.741576 0 870700 -13.741583 -13.741583 0.052041641 -0.040318144 0.11609786 0.080345205 -13.741583 0 870800 -13.741583 -13.741583 0.033403063 0.014646176 0.025042033 0.06052098 -13.741583 0 870900 -13.741584 -13.741584 0.090324783 0.091410533 0.10448203 0.075081792 -13.741584 0 871000 -13.741584 -13.741584 0.0041532918 0.013539589 -0.0034370316 0.0023573175 -13.741584 0 871100 -13.741584 -13.741584 0.000452411 0.00058043125 0.00071124249 6.5559262e-05 -13.741584 0 871200 -13.741584 -13.741584 -4.1846152e-05 0.00030734027 -0.00036770927 -6.5169449e-05 -13.741584 0 871300 -13.741584 -13.741584 -4.5175987e-06 -2.7681867e-05 -3.6948541e-05 5.1077612e-05 -13.741584 0 871400 -13.741584 -13.741584 1.3806934e-05 1.1561617e-05 8.6997653e-06 2.115942e-05 -13.741584 0 871500 -13.741584 -13.741584 -7.3977151e-08 1.9778745e-07 1.5443782e-07 -5.7415672e-07 -13.741584 0 871600 -13.741584 -13.741584 -5.813165e-09 -6.0022466e-09 -8.0311811e-09 -3.4060673e-09 -13.741584 0 871651 -13.741584 -13.741584 -2.9307764e-10 -1.0489761e-09 -7.092715e-10 8.7901464e-10 -13.741584 0 Loop time of 22.2638 on 1 procs for 1114 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7412880379 -13.7415835287 -13.7415835287 Force two-norm initial, final = 0.0764339 5.56419e-12 Force max component initial, final = 0.0749426 3.40549e-12 Final line search alpha, max atom move = 1 3.40549e-12 Iterations, force evaluations = 1114 2225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.77 | 21.77 | 21.77 | 0.0 | 97.78 Neigh | 0.053489 | 0.053489 | 0.053489 | 0.0 | 0.24 Comm | 0.11496 | 0.11496 | 0.11496 | 0.0 | 0.52 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.0015574 | 0.0015574 | 0.0015574 | 0.0 | 0.01 Other | | 0.3233 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136799 ave 136799 max 136799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136799 Ave neighs/atom = 1179.3 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 : 871651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871651 -13.746775 -13.746775 -8.7671632 1.7671793 -0.15327898 -27.91539 -13.746775 0 871700 -13.74719 -13.74719 0.37612575 0.19921599 0.037977492 0.89118376 -13.74719 0 871800 -13.747208 -13.747208 0.12616435 0.085763732 -0.26737549 0.5601048 -13.747208 0 871900 -13.74721 -13.74721 0.12624324 0.28889005 0.32662066 -0.23678098 -13.74721 0 872000 -13.747212 -13.747212 0.058235232 0.19777319 -0.29724954 0.27418205 -13.747212 0 872100 -13.747216 -13.747216 -0.043637265 -0.058874981 -0.03015246 -0.041884354 -13.747216 0 872200 -13.747217 -13.747217 -0.0054197364 -0.0039497517 -0.006063713 -0.0062457444 -13.747217 0 872300 -13.747217 -13.747217 -0.00073232128 -0.0005730429 -0.00074627247 -0.00087764847 -13.747217 0 872400 -13.747217 -13.747217 8.4428611e-05 7.2759257e-05 0.00011045439 7.0072191e-05 -13.747217 0 872500 -13.747217 -13.747217 -3.0382156e-07 -1.9934679e-07 -3.6236675e-07 -3.4975112e-07 -13.747217 0 872600 -13.747217 -13.747217 -8.5849037e-08 -7.0323616e-08 -8.108653e-08 -1.0613697e-07 -13.747217 0 872700 -13.747217 -13.747217 -1.2473096e-08 1.3991461e-08 -1.1676394e-08 -3.9734354e-08 -13.747217 0 872777 -13.747217 -13.747217 -1.9997107e-10 -7.5969238e-09 4.2721349e-09 2.7248756e-09 -13.747217 0 Loop time of 22.5929 on 1 procs for 1126 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7467746977 -13.7472165208 -13.7472165208 Force two-norm initial, final = 0.0923948 2.96774e-11 Force max component initial, final = 0.0906296 2.46533e-11 Final line search alpha, max atom move = 1 2.46533e-11 Iterations, force evaluations = 1126 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.088 | 22.088 | 22.088 | 0.0 | 97.77 Neigh | 0.054732 | 0.054732 | 0.054732 | 0.0 | 0.24 Comm | 0.11871 | 0.11871 | 0.11871 | 0.0 | 0.53 Output | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.00 Modify | 0.0016127 | 0.0016127 | 0.0016127 | 0.0 | 0.01 Other | | 0.3293 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136867 ave 136867 max 136867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136867 Ave neighs/atom = 1179.89 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 : 872777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872777 -13.753409 -13.753409 -10.411538 1.5790182 -0.12439427 -32.689238 -13.753409 0 872800 -13.753966 -13.753966 0.43504199 0.38413888 0.53789525 0.38309184 -13.753966 0 872900 -13.754024 -13.754024 -0.3636453 -0.1134794 -0.80011326 -0.17734325 -13.754024 0 873000 -13.754026 -13.754026 0.20768673 0.58122779 0.014143597 0.027688791 -13.754026 0 873100 -13.754027 -13.754027 -0.083062625 -0.062732196 -0.018950789 -0.16750489 -13.754027 0 873200 -13.754027 -13.754027 0.036921821 -0.013570699 0.090332734 0.034003429 -13.754027 0 873300 -13.754027 -13.754027 0.0028902277 0.00099413115 -0.009065826 0.016742378 -13.754027 0 873400 -13.754027 -13.754027 0.00017350807 0.0021253744 -3.139178e-05 -0.0015734585 -13.754027 0 873494 -13.754027 -13.754027 2.4715189e-07 1.22023e-06 2.5896363e-07 -7.3773792e-07 -13.754027 0 Loop time of 14.3404 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7534091517 -13.7540273186 -13.7540273186 Force two-norm initial, final = 0.108093 1.1296e-07 Force max component initial, final = 0.106087 2.21129e-08 Final line search alpha, max atom move = 0.5 1.10565e-08 Iterations, force evaluations = 717 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.989 | 13.989 | 13.989 | 0.0 | 97.55 Neigh | 0.065972 | 0.065972 | 0.065972 | 0.0 | 0.46 Comm | 0.076741 | 0.076741 | 0.076741 | 0.0 | 0.54 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.01 Other | | 0.2074 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136907 ave 136907 max 136907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136907 Ave neighs/atom = 1180.23 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 : 873494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873494 -13.761239 -13.761239 -11.971715 1.3364023 -0.052746847 -37.198799 -13.761239 0 873500 -13.761778 -13.761778 2.0770072 4.5027896 4.3777767 -2.6495447 -13.761778 0 873600 -13.762054 -13.762054 -0.1107305 -0.093943731 0.071639755 -0.30988753 -13.762054 0 873700 -13.762057 -13.762057 -0.091610951 -0.038299949 -0.15065751 -0.085875398 -13.762057 0 873800 -13.762058 -13.762058 -0.091860431 -0.0059552391 -0.1427169 -0.12690916 -13.762058 0 873900 -13.762058 -13.762058 0.0013840459 0.015785672 0.010691197 -0.022324732 -13.762058 0 874000 -13.762058 -13.762058 0.000800198 0.00047706417 0.002876139 -0.00095260914 -13.762058 0 874100 -13.762058 -13.762058 2.3903189e-05 2.2624568e-05 6.066049e-05 -1.1575492e-05 -13.762058 0 874200 -13.762058 -13.762058 1.0949026e-09 -8.5730282e-09 1.2026264e-08 -1.6852777e-10 -13.762058 0 Loop time of 14.2703 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7612391405 -13.762057865 -13.762057865 Force two-norm initial, final = 0.122931 2.44565e-10 Force max component initial, final = 0.120666 4.71825e-11 Final line search alpha, max atom move = 0.5 2.35913e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.9 | 13.9 | 13.9 | 0.0 | 97.40 Neigh | 0.084585 | 0.084585 | 0.084585 | 0.0 | 0.59 Comm | 0.077605 | 0.077605 | 0.077605 | 0.0 | 0.54 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.01 Other | | 0.2073 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136945 ave 136945 max 136945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136945 Ave neighs/atom = 1180.56 Neighbor list builds = 38 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874200 -13.77027 -13.77027 -13.413698 0.70965266 0.17152882 -41.122274 -13.77027 0 874300 -13.771284 -13.771284 -0.12466386 0.85498562 -2.0419729 0.81299571 -13.771284 0 874400 -13.771294 -13.771294 -0.052434898 0.11123783 -0.27697528 0.0084327627 -13.771294 0 874500 -13.771298 -13.771298 -0.03625566 -0.22708962 0.21055887 -0.092236233 -13.771298 0 874600 -13.771301 -13.771301 0.086045035 -0.18456787 0.14869007 0.29401291 -13.771301 0 874700 -13.771301 -13.771301 0.01373912 0.039693684 0.014633431 -0.013109756 -13.771301 0 874800 -13.771301 -13.771301 0.0017755961 0.0011930202 -0.001142206 0.0052759739 -13.771301 0 874900 -13.771301 -13.771301 0.00043551679 -0.00044337251 0.0014304015 0.00031952134 -13.771301 0 875000 -13.771301 -13.771301 -3.6537535e-05 -5.0274745e-05 -3.4804908e-05 -2.4532953e-05 -13.771301 0 875100 -13.771301 -13.771301 -4.6601279e-09 -3.1144017e-09 -8.8467191e-09 -2.0192629e-09 -13.771301 0 875200 -13.771301 -13.771301 -1.4013412e-10 -1.4261874e-10 -4.3917369e-11 -2.3386626e-10 -13.771301 0 875221 -13.771301 -13.771301 -7.7220254e-12 -7.3291354e-11 1.3355114e-11 3.6770164e-11 -13.771301 0 Loop time of 20.7895 on 1 procs for 1021 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7702702604 -13.7713007927 -13.7713007927 Force two-norm initial, final = 0.13584 3.72499e-13 Force max component initial, final = 0.133323 2.37461e-13 Final line search alpha, max atom move = 0.5 1.18731e-13 Iterations, force evaluations = 1021 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.258 | 20.258 | 20.258 | 0.0 | 97.44 Neigh | 0.11713 | 0.11713 | 0.11713 | 0.0 | 0.56 Comm | 0.11198 | 0.11198 | 0.11198 | 0.0 | 0.54 Output | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.00 Modify | 0.0014334 | 0.0014334 | 0.0014334 | 0.0 | 0.01 Other | | 0.301 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137040 ave 137040 max 137040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137040 Ave neighs/atom = 1181.38 Neighbor list builds = 51 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875221 -13.78042 -13.78042 -14.689437 -0.26747054 0.52666756 -44.327509 -13.78042 0 875300 -13.781626 -13.781626 0.16810535 0.43096249 0.10425729 -0.030903731 -13.781626 0 875400 -13.781648 -13.781648 -0.033408446 0.20840515 0.014362594 -0.32299308 -13.781648 0 875500 -13.781649 -13.781649 -0.21101607 -0.17467632 -0.25450341 -0.2038685 -13.781649 0 875600 -13.781649 -13.781649 0.010215038 0.0039805566 -0.0036925967 0.030357153 -13.781649 0 875700 -13.781649 -13.781649 -0.004662698 -0.0095674382 -0.0069561754 0.0025355195 -13.781649 0 875800 -13.781649 -13.781649 -3.5536974e-05 -1.6863534e-05 -2.85794e-05 -6.1167987e-05 -13.781649 0 875900 -13.781649 -13.781649 -9.242354e-06 4.6982878e-06 -2.7084044e-06 -2.9716945e-05 -13.781649 0 875927 -13.781649 -13.781649 -8.508104e-10 -1.7662358e-07 1.3760579e-07 3.6465366e-08 -13.781649 0 Loop time of 14.3368 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7804204192 -13.7816488263 -13.7816488263 Force two-norm initial, final = 0.146416 1.19149e-08 Force max component initial, final = 0.143632 2.50846e-09 Final line search alpha, max atom move = 0.5 1.25423e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.931 | 13.931 | 13.931 | 0.0 | 97.17 Neigh | 0.11758 | 0.11758 | 0.11758 | 0.0 | 0.82 Comm | 0.079216 | 0.079216 | 0.079216 | 0.0 | 0.55 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.00 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.01 Other | | 0.2074 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137110 ave 137110 max 137110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137110 Ave neighs/atom = 1181.98 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 : 875927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875927 -13.791449 -13.791449 -15.584033 -1.6927631 1.1113136 -46.170649 -13.791449 0 876000 -13.792789 -13.792789 -0.22392896 -0.8556765 0.582038 -0.39814839 -13.792789 0 876100 -13.792803 -13.792803 0.096557031 0.1799608 -0.27146596 0.38117625 -13.792803 0 876200 -13.792807 -13.792807 0.17946131 -0.068776031 0.39900374 0.20815623 -13.792807 0 876300 -13.792812 -13.792812 0.25499451 0.47675399 0.18273922 0.10549033 -13.792812 0 876400 -13.792812 -13.792812 -0.035821222 -0.12454109 0.029308712 -0.012231286 -13.792812 0 876500 -13.792813 -13.792813 0.067319002 0.021531788 0.15730665 0.023118562 -13.792813 0 876600 -13.792813 -13.792813 -0.0011962436 -0.042618869 0.035900593 0.0031295451 -13.792813 0 876700 -13.792813 -13.792813 9.8719102e-05 -0.00040436501 -0.00012396987 0.00082449218 -13.792813 0 876800 -13.792813 -13.792813 9.0369284e-06 0.00046836499 0.00060681492 -0.0010480691 -13.792813 0 876872 -13.792813 -13.792813 -0.0003085855 -0.00039997721 -0.00024828726 -0.00027749202 -13.792813 0 Loop time of 19.0403 on 1 procs for 945 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7914494775 -13.7928126541 -13.7928126541 Force two-norm initial, final = 0.152631 1.77049e-06 Force max component initial, final = 0.149513 1.29427e-06 Final line search alpha, max atom move = 1 1.29427e-06 Iterations, force evaluations = 945 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.582 | 18.582 | 18.582 | 0.0 | 97.59 Neigh | 0.084286 | 0.084286 | 0.084286 | 0.0 | 0.44 Comm | 0.09954 | 0.09954 | 0.09954 | 0.0 | 0.52 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.00 Modify | 0.001291 | 0.001291 | 0.001291 | 0.0 | 0.01 Other | | 0.2726 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137182 ave 137182 max 137182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137182 Ave neighs/atom = 1182.6 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 : 876872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876872 -13.802844 -13.802844 -15.786523 -3.653664 2.0901045 -45.796009 -13.802844 0 876900 -13.804062 -13.804062 1.5296149 1.4223409 1.4013295 1.7651743 -13.804062 0 877000 -13.804207 -13.804207 0.23178073 0.12321275 0.10427231 0.46785714 -13.804207 0 877100 -13.804209 -13.804209 0.11830055 0.16218225 0.18088975 0.011829647 -13.804209 0 877200 -13.80421 -13.80421 0.001579998 0.0023898946 0.002311972 3.8127484e-05 -13.80421 0 877300 -13.80421 -13.80421 0.0023024779 -0.00066561708 -0.00037326835 0.0079463191 -13.80421 0 877400 -13.80421 -13.80421 0.00046401732 0.00065906346 0.00063296972 0.00010001878 -13.80421 0 877500 -13.80421 -13.80421 -0.00060803953 -0.00010750147 -0.00023101697 -0.0014856002 -13.80421 0 877589 -13.80421 -13.80421 -5.2820223e-07 -2.0080536e-06 -2.8906722e-08 4.5235368e-07 -13.80421 0 Loop time of 14.4623 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8028439745 -13.804209586 -13.804209586 Force two-norm initial, final = 0.151866 1.16367e-07 Force max component initial, final = 0.148207 2.4898e-08 Final line search alpha, max atom move = 0.5 1.2449e-08 Iterations, force evaluations = 717 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.078 | 14.078 | 14.078 | 0.0 | 97.34 Neigh | 0.09746 | 0.09746 | 0.09746 | 0.0 | 0.67 Comm | 0.077404 | 0.077404 | 0.077404 | 0.0 | 0.54 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.01 Other | | 0.2085 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137350 ave 137350 max 137350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137350 Ave neighs/atom = 1184.05 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877589 -13.813713 -13.813713 -14.738859 -5.8653406 3.5758249 -41.927063 -13.813713 0 877600 -13.814647 -13.814647 0.29104419 -2.2136289 -5.7559399 8.8427015 -13.814647 0 877700 -13.814864 -13.814864 0.21102528 -0.18988397 0.32108287 0.50187695 -13.814864 0 877800 -13.814869 -13.814869 0.002637596 0.49523296 -0.30222622 -0.18509395 -13.814869 0 877900 -13.814875 -13.814875 -0.13569472 -0.1599417 -0.096260955 -0.1508815 -13.814875 0 878000 -13.814875 -13.814875 -0.0038070739 0.0086871139 -0.02426418 0.0041558446 -13.814875 0 878100 -13.814875 -13.814875 0.00074710377 0.0014217577 -0.00029204305 0.0011115967 -13.814875 0 878200 -13.814875 -13.814875 7.136531e-05 5.8214201e-06 0.0001976193 1.065521e-05 -13.814875 0 878300 -13.814875 -13.814875 -5.4628452e-06 3.237352e-06 -2.0590716e-05 9.6482855e-07 -13.814875 0 878348 -13.814875 -13.814875 1.657854e-06 1.4837251e-06 1.429286e-06 2.060551e-06 -13.814875 0 Loop time of 15.2416 on 1 procs for 759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8137134821 -13.8148749694 -13.8148749694 Force two-norm initial, final = 0.140269 1.06518e-08 Force max component initial, final = 0.135603 6.66515e-09 Final line search alpha, max atom move = 0.5 3.33258e-09 Iterations, force evaluations = 759 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.814 | 14.814 | 14.814 | 0.0 | 97.20 Neigh | 0.12327 | 0.12327 | 0.12327 | 0.0 | 0.81 Comm | 0.083222 | 0.083222 | 0.083222 | 0.0 | 0.55 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.01 Other | | 0.2195 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137582 ave 137582 max 137582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137582 Ave neighs/atom = 1186.05 Neighbor list builds = 55 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 : 878348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878348 -13.822773 -13.822773 -12.121954 -8.184821 5.5931211 -33.774162 -13.822773 0 878400 -13.82349 -13.82349 2.5081498 3.5509787 3.6847283 0.28874256 -13.82349 0 878500 -13.823526 -13.823526 0.08436734 0.31826568 -0.031849244 -0.033314411 -13.823526 0 878600 -13.823527 -13.823527 -0.045005443 0.0063728095 -0.023923294 -0.11746584 -13.823527 0 878700 -13.823527 -13.823527 -0.027434501 -0.04939647 0.012076086 -0.044983119 -13.823527 0 878800 -13.823527 -13.823527 -0.0027711156 0.014184616 -0.044035402 0.021537439 -13.823527 0 878900 -13.823527 -13.823527 2.2681878e-05 1.9715169e-05 -1.9679204e-05 6.8009668e-05 -13.823527 0 879000 -13.823527 -13.823527 5.9085428e-05 2.6158246e-05 5.5182557e-05 9.591548e-05 -13.823527 0 879016 -13.823527 -13.823527 1.0627975e-05 0.00019102501 6.2368291e-05 -0.00022150938 -13.823527 0 Loop time of 13.5316 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8227727155 -13.8235272055 -13.8235272055 Force two-norm initial, final = 0.116096 9.9673e-07 Force max component initial, final = 0.109176 7.1612e-07 Final line search alpha, max atom move = 1 7.1612e-07 Iterations, force evaluations = 668 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.165 | 13.165 | 13.165 | 0.0 | 97.29 Neigh | 0.096734 | 0.096734 | 0.096734 | 0.0 | 0.71 Comm | 0.073012 | 0.073012 | 0.073012 | 0.0 | 0.54 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.01 Other | | 0.1955 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137654 ave 137654 max 137654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137654 Ave neighs/atom = 1186.67 Neighbor list builds = 43 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 : 879016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879016 -13.828658 -13.828658 -7.8302837 -10.105075 7.9578544 -21.34363 -13.828658 0 879100 -13.828954 -13.828954 -2.006033 -1.7107655 -0.46831391 -3.8390194 -13.828954 0 879200 -13.828958 -13.828958 0.07835101 -0.017411019 0.15155249 0.10091156 -13.828958 0 879300 -13.828958 -13.828958 -0.026685528 -0.10259578 -0.11550257 0.13804177 -13.828958 0 879400 -13.828958 -13.828958 -0.12287232 -0.11151059 -0.15704081 -0.10006554 -13.828958 0 879500 -13.828958 -13.828958 0.0083593641 -0.023956462 0.035014534 0.01402002 -13.828958 0 879600 -13.828958 -13.828958 0.0091135531 0.0040749337 0.013861044 0.0094046812 -13.828958 0 879700 -13.828958 -13.828958 0.0026828271 0.00034121867 0.0010791744 0.0066280882 -13.828958 0 879793 -13.828958 -13.828958 0.00071962466 0.0010169037 -0.00052151081 0.0016634811 -13.828958 0 Loop time of 15.5181 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8286578244 -13.8289580586 -13.8289580586 Force two-norm initial, final = 0.0818655 6.86873e-06 Force max component initial, final = 0.0689658 5.37548e-06 Final line search alpha, max atom move = 1 5.37548e-06 Iterations, force evaluations = 777 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.176 | 15.176 | 15.176 | 0.0 | 97.80 Neigh | 0.036657 | 0.036657 | 0.036657 | 0.0 | 0.24 Comm | 0.079995 | 0.079995 | 0.079995 | 0.0 | 0.52 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 0.01 Other | | 0.2241 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137673 ave 137673 max 137673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137673 Ave neighs/atom = 1186.84 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 : 879793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879793 -13.830605 -13.830605 -2.5200279 -11.118124 10.191641 -6.6336013 -13.830605 0 879800 -13.830632 -13.830632 -0.16132023 0.3388346 0.14567873 -0.96847403 -13.830632 0 879900 -13.830641 -13.830641 0.075356073 0.17941961 0.13094742 -0.084298814 -13.830641 0 880000 -13.830641 -13.830641 0.042488841 0.0051214469 0.054023821 0.068321255 -13.830641 0 880100 -13.830641 -13.830641 0.011135076 -0.0074017746 0.010061913 0.03074509 -13.830641 0 880200 -13.830641 -13.830641 -0.00057980565 -0.0021039251 0.00065665468 -0.00029214649 -13.830641 0 880300 -13.830641 -13.830641 -9.3859807e-05 -7.3768332e-05 -0.00011052695 -9.7284138e-05 -13.830641 0 880400 -13.830641 -13.830641 -6.6522076e-06 2.4334552e-07 -1.2787522e-05 -7.412446e-06 -13.830641 0 880500 -13.830641 -13.830641 1.1509372e-07 1.1602922e-07 1.1417485e-07 1.1507708e-07 -13.830641 0 880600 -13.830641 -13.830641 6.5689768e-11 -4.913579e-12 -7.0448456e-11 2.7243134e-10 -13.830641 0 880603 -13.830641 -13.830641 5.1227908e-11 -1.1991266e-09 2.3028604e-10 1.1225243e-09 -13.830641 0 Loop time of 15.9691 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8306048503 -13.8306408963 -13.8306408963 Force two-norm initial, final = 0.0534295 5.46937e-12 Force max component initial, final = 0.035916 3.87426e-12 Final line search alpha, max atom move = 1 3.87426e-12 Iterations, force evaluations = 810 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.632 | 15.632 | 15.632 | 0.0 | 97.89 Neigh | 0.022066 | 0.022066 | 0.022066 | 0.0 | 0.14 Comm | 0.082248 | 0.082248 | 0.082248 | 0.0 | 0.52 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.01 Other | | 0.2312 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137737 ave 137737 max 137737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137737 Ave neighs/atom = 1187.39 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 : 880603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880603 -13.828994 -13.828994 2.4667383 -11.009713 11.581913 6.8280154 -13.828994 0 880700 -13.829029 -13.829029 0.018961638 -0.22379527 -0.023299072 0.30397925 -13.829029 0 880800 -13.82903 -13.82903 0.087928606 0.24889154 0.089308278 -0.074414002 -13.82903 0 880900 -13.829031 -13.829031 -0.1009983 -0.13754865 -0.088923055 -0.07652318 -13.829031 0 881000 -13.829031 -13.829031 -0.0076669982 -0.0098289673 -0.0083694598 -0.0048025675 -13.829031 0 881100 -13.829031 -13.829031 -0.0061485004 -0.0067104898 -0.0055560418 -0.0061789697 -13.829031 0 881200 -13.829031 -13.829031 -0.000645549 -0.00077366438 -0.00071659394 -0.00044638868 -13.829031 0 881300 -13.829031 -13.829031 -1.0409271e-05 -1.1989122e-05 -1.4105873e-05 -5.1328187e-06 -13.829031 0 881400 -13.829031 -13.829031 2.0246536e-06 1.6832115e-06 7.2524173e-06 -2.8616678e-06 -13.829031 0 881500 -13.829031 -13.829031 -6.9180449e-07 -9.1112585e-07 -2.5140532e-08 -1.1391471e-06 -13.829031 0 881600 -13.829031 -13.829031 4.1251265e-08 -1.7103577e-07 2.2668938e-08 2.7212063e-07 -13.829031 0 881663 -13.829031 -13.829031 -4.4678652e-11 -5.3157917e-10 -1.5589709e-09 1.9565141e-09 -13.829031 0 Loop time of 21.1906 on 1 procs for 1060 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8289936185 -13.829030718 -13.829030718 Force two-norm initial, final = 0.0563346 4.13421e-11 Force max component initial, final = 0.0374114 7.80186e-12 Final line search alpha, max atom move = 0.5 3.90093e-12 Iterations, force evaluations = 1060 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.762 | 20.762 | 20.762 | 0.0 | 97.98 Neigh | 0.012708 | 0.012708 | 0.012708 | 0.0 | 0.06 Comm | 0.10724 | 0.10724 | 0.10724 | 0.0 | 0.51 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.00 Modify | 0.0014758 | 0.0014758 | 0.0014758 | 0.0 | 0.01 Other | | 0.307 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137729 ave 137729 max 137729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137729 Ave neighs/atom = 1187.32 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881663 -13.82508 -13.82508 6.0024192 -10.00078 11.789553 16.218484 -13.82508 0 881700 -13.825232 -13.825232 0.29217391 0.39679682 0.2124776 0.26724731 -13.825232 0 881800 -13.825239 -13.825239 0.03094855 -0.019172768 0.031139852 0.080878565 -13.825239 0 881900 -13.82524 -13.82524 0.027096592 0.052918186 -0.039453672 0.067825261 -13.82524 0 882000 -13.82524 -13.82524 0.002711763 0.002328713 -0.000194727 0.0060013031 -13.82524 0 882100 -13.82524 -13.82524 0.00034781805 0.00062806182 -1.2143903e-05 0.00042753624 -13.82524 0 882200 -13.82524 -13.82524 1.6900582e-06 -9.1222936e-07 5.5383201e-06 4.440837e-07 -13.82524 0 882300 -13.82524 -13.82524 2.0171303e-07 -1.8863702e-07 1.7794972e-07 6.158264e-07 -13.82524 0 882400 -13.82524 -13.82524 5.5619788e-09 -1.988521e-10 -2.2550557e-08 3.9435346e-08 -13.82524 0 882500 -13.82524 -13.82524 9.7382592e-10 -2.6252663e-11 8.5302387e-10 2.0947066e-09 -13.82524 0 882585 -13.82524 -13.82524 7.0952638e-11 -4.4671602e-11 -1.3681717e-10 3.9434669e-10 -13.82524 0 Loop time of 18.2156 on 1 procs for 922 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8250795654 -13.8252395224 -13.8252395224 Force two-norm initial, final = 0.0732618 1.46264e-12 Force max component initial, final = 0.052392 1.27382e-12 Final line search alpha, max atom move = 1 1.27382e-12 Iterations, force evaluations = 922 1841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.837 | 17.837 | 17.837 | 0.0 | 97.92 Neigh | 0.018785 | 0.018785 | 0.018785 | 0.0 | 0.10 Comm | 0.093226 | 0.093226 | 0.093226 | 0.0 | 0.51 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.001251 | 0.001251 | 0.001251 | 0.0 | 0.01 Other | | 0.2648 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137689 ave 137689 max 137689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137689 Ave neighs/atom = 1186.97 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 : 882585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882585 -13.820213 -13.820213 7.724381 -8.5092715 10.921776 20.760639 -13.820213 0 882600 -13.820413 -13.820413 1.6836288 2.7254305 0.092747031 2.2327089 -13.820413 0 882700 -13.820461 -13.820461 -0.080862283 -0.059023031 -0.11465515 -0.068908667 -13.820461 0 882800 -13.820461 -13.820461 -0.057409164 -0.11829223 -0.053325069 -0.00061019507 -13.820461 0 882900 -13.820461 -13.820461 -0.027146837 -0.06709883 -0.024831383 0.010489701 -13.820461 0 883000 -13.820461 -13.820461 -0.002344349 -0.0012957543 -0.0045727277 -0.0011645651 -13.820461 0 883100 -13.820461 -13.820461 2.6307184e-05 -2.7772217e-05 8.8503656e-05 1.8190113e-05 -13.820461 0 883109 -13.820461 -13.820461 -0.00028315151 -0.00041614206 -0.00041966332 -1.3649136e-05 -13.820461 0 Loop time of 10.4746 on 1 procs for 524 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8202133182 -13.8204613937 -13.8204613937 Force two-norm initial, final = 0.081899 1.91902e-06 Force max component initial, final = 0.0670765 1.35603e-06 Final line search alpha, max atom move = 1 1.35603e-06 Iterations, force evaluations = 524 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.216 | 10.216 | 10.216 | 0.0 | 97.53 Neigh | 0.05386 | 0.05386 | 0.05386 | 0.0 | 0.51 Comm | 0.054787 | 0.054787 | 0.054787 | 0.0 | 0.52 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.00 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.01 Other | | 0.1492 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137673 ave 137673 max 137673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137673 Ave neighs/atom = 1186.84 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 : 883109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883109 -13.815373 -13.815373 7.8761726 -6.9599231 9.3828087 21.205632 -13.815373 0 883200 -13.815622 -13.815622 0.57745148 0.76507977 0.29578672 0.67148795 -13.815622 0 883300 -13.815626 -13.815626 0.020756023 0.040617047 0.025716069 -0.0040650461 -13.815626 0 883400 -13.815626 -13.815626 0.019204334 0.0076897511 0.0062586901 0.043664561 -13.815626 0 883500 -13.815626 -13.815626 -0.045029235 -0.015958744 -0.087444834 -0.031684128 -13.815626 0 883600 -13.815626 -13.815626 -0.016423578 -0.010005562 0.019703935 -0.058969108 -13.815626 0 883700 -13.815626 -13.815626 -0.00075427207 -0.014952149 -0.0017954414 0.014484774 -13.815626 0 883800 -13.815626 -13.815626 0.0035549001 0.013234544 -0.0018363293 -0.00073351418 -13.815626 0 883900 -13.815626 -13.815626 -0.0006504992 -0.0012862715 -0.0013153825 0.00065015644 -13.815626 0 883957 -13.815626 -13.815626 0.0012515753 -0.0016317136 0.0049083637 0.00047807583 -13.815626 0 Loop time of 17.1443 on 1 procs for 848 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8153729006 -13.8156258645 -13.8156258645 Force two-norm initial, final = 0.0795906 1.6939e-05 Force max component initial, final = 0.0685297 1.58646e-05 Final line search alpha, max atom move = 1 1.58646e-05 Iterations, force evaluations = 848 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.748 | 16.748 | 16.748 | 0.0 | 97.69 Neigh | 0.060058 | 0.060058 | 0.060058 | 0.0 | 0.35 Comm | 0.088895 | 0.088895 | 0.088895 | 0.0 | 0.52 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0011425 | 0.0011425 | 0.0011425 | 0.0 | 0.01 Other | | 0.2462 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137497 ave 137497 max 137497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137497 Ave neighs/atom = 1185.32 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 : 883957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883957 -13.811139 -13.811139 7.0410147 -5.3331586 7.5345223 18.92168 -13.811139 0 884000 -13.811326 -13.811326 0.11803429 0.14892665 0.15482581 0.050350413 -13.811326 0 884100 -13.811336 -13.811336 0.065938301 0.098111645 0.037670636 0.062032623 -13.811336 0 884200 -13.811337 -13.811337 0.16277262 0.28343134 0.064217455 0.14066906 -13.811337 0 884300 -13.811337 -13.811337 0.091628737 0.23068095 0.023297082 0.020908184 -13.811337 0 884400 -13.811338 -13.811338 -0.098091817 -0.0058984562 -0.2179078 -0.070469193 -13.811338 0 884500 -13.811338 -13.811338 0.02323078 -0.013133884 0.058798 0.024028223 -13.811338 0 884600 -13.811338 -13.811338 0.015511406 0.03581593 -0.018074392 0.028792681 -13.811338 0 884700 -13.811338 -13.811338 -0.008945376 -0.0015165435 -0.015808112 -0.009511473 -13.811338 0 884800 -13.811338 -13.811338 -0.0024609849 -0.0011281367 -0.0036418917 -0.0026129263 -13.811338 0 884900 -13.811338 -13.811338 -0.00059741201 -0.00052673543 -0.00079344784 -0.00047205276 -13.811338 0 885000 -13.811338 -13.811338 -3.8058752e-05 -0.00011437913 2.2613637e-05 -2.2410762e-05 -13.811338 0 885100 -13.811338 -13.811338 -5.8757022e-05 -0.00010692533 -8.3586095e-06 -6.0987126e-05 -13.811338 0 885200 -13.811338 -13.811338 -1.2020787e-06 -2.1639554e-06 -1.3896206e-06 -5.2660067e-08 -13.811338 0 Loop time of 25.0603 on 1 procs for 1243 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8111393921 -13.8113384702 -13.8113384702 Force two-norm initial, final = 0.0692663 8.53691e-09 Force max component initial, final = 0.0611631 6.99701e-09 Final line search alpha, max atom move = 1 6.99701e-09 Iterations, force evaluations = 1243 2483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.526 | 24.526 | 24.526 | 0.0 | 97.87 Neigh | 0.043077 | 0.043077 | 0.043077 | 0.0 | 0.17 Comm | 0.1283 | 0.1283 | 0.1283 | 0.0 | 0.51 Output | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.00 Modify | 0.0017016 | 0.0017016 | 0.0017016 | 0.0 | 0.01 Other | | 0.3611 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137321 ave 137321 max 137321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137321 Ave neighs/atom = 1183.8 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 : 885200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885200 -13.807829 -13.807829 5.573595 -3.7948292 5.5821465 14.933468 -13.807829 0 885300 -13.807951 -13.807951 0.19653231 0.77144698 0.26531911 -0.44716915 -13.807951 0 885400 -13.807954 -13.807954 0.034752819 -0.029621755 0.012774407 0.12110581 -13.807954 0 885500 -13.807954 -13.807954 0.012883355 0.025693883 0.030378979 -0.017422796 -13.807954 0 885600 -13.807954 -13.807954 0.0016272017 0.0013444558 0.016155803 -0.012618654 -13.807954 0 885700 -13.807954 -13.807954 -0.0011526542 -0.001207547 -0.0014275123 -0.00082290319 -13.807954 0 885800 -13.807954 -13.807954 0.0020312407 0.0021482039 0.0018369309 0.0021085874 -13.807954 0 885900 -13.807954 -13.807954 -5.051345e-05 -5.3293246e-05 -3.1874863e-05 -6.6372241e-05 -13.807954 0 885906 -13.807954 -13.807954 1.3875767e-08 -2.8163667e-07 1.6624867e-07 1.5701531e-07 -13.807954 0 Loop time of 14.2486 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8078294866 -13.8079537489 -13.8079537489 Force two-norm initial, final = 0.0539447 5.57646e-08 Force max component initial, final = 0.0482818 1.2542e-08 Final line search alpha, max atom move = 0.5 6.27101e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.948 | 13.948 | 13.948 | 0.0 | 97.89 Neigh | 0.021803 | 0.021803 | 0.021803 | 0.0 | 0.15 Comm | 0.073054 | 0.073054 | 0.073054 | 0.0 | 0.51 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.01 Other | | 0.2049 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137265 ave 137265 max 137265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137265 Ave neighs/atom = 1183.32 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 : 885906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885906 -13.805603 -13.805603 3.7165885 -2.5004715 3.5976147 10.052622 -13.805603 0 886000 -13.805658 -13.805658 -0.22745168 -0.17638825 -0.12088133 -0.38508547 -13.805658 0 886100 -13.805659 -13.805659 0.17171564 -0.038644887 0.45286987 0.10092192 -13.805659 0 886200 -13.805659 -13.805659 0.086072472 0.003759267 0.13981483 0.11464332 -13.805659 0 886300 -13.80566 -13.80566 0.016672255 -0.044743878 0.060718124 0.034042519 -13.80566 0 886400 -13.80566 -13.80566 0.017064441 0.005628476 0.062970635 -0.017405787 -13.80566 0 886500 -13.80566 -13.80566 0.0050974862 0.014789877 0.0043900485 -0.0038874669 -13.80566 0 886600 -13.80566 -13.80566 0.00057379281 0.001333346 -0.001176553 0.0015645854 -13.80566 0 886669 -13.80566 -13.80566 -0.00059919139 0.00088686973 0.0011264817 -0.0038109256 -13.80566 0 Loop time of 15.1458 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 = -13.8056026385 -13.8056596384 -13.8056596384 Force two-norm initial, final = 0.0361078 1.31874e-05 Force max component initial, final = 0.0325071 1.23231e-05 Final line search alpha, max atom move = 1 1.23231e-05 Iterations, force evaluations = 763 1523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.829 | 14.829 | 14.829 | 0.0 | 97.91 Neigh | 0.018359 | 0.018359 | 0.018359 | 0.0 | 0.12 Comm | 0.078345 | 0.078345 | 0.078345 | 0.0 | 0.52 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.01 Other | | 0.2192 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137241 ave 137241 max 137241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137241 Ave neighs/atom = 1183.11 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 : 886669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886669 -13.804536 -13.804536 1.8341553 -1.1131497 1.7408027 4.8748127 -13.804536 0 886700 -13.804548 -13.804548 -0.010994549 -0.25121607 0.2312472 -0.013014776 -13.804548 0 886800 -13.804549 -13.804549 -0.070820192 -0.28941396 0.071807736 0.0051456424 -13.804549 0 886900 -13.804549 -13.804549 0.05008643 0.017018025 0.057542933 0.075698332 -13.804549 0 887000 -13.804549 -13.804549 -0.028838443 -0.027385983 -0.065132542 0.0060031957 -13.804549 0 887100 -13.804549 -13.804549 -0.0001120067 -0.0012722041 0.0017176171 -0.00078143308 -13.804549 0 887200 -13.804549 -13.804549 -3.098733e-05 -2.7816583e-05 -3.1735955e-05 -3.3409452e-05 -13.804549 0 887300 -13.804549 -13.804549 -7.4098487e-07 4.824887e-07 -2.4948486e-06 -2.105947e-07 -13.804549 0 887400 -13.804549 -13.804549 -1.5796444e-08 -4.3236595e-08 1.3092156e-07 -1.3507429e-07 -13.804549 0 887500 -13.804549 -13.804549 -8.3118514e-09 -2.7690902e-07 1.738824e-07 7.8091067e-08 -13.804549 0 887600 -13.804549 -13.804549 2.199925e-10 -2.3032317e-09 -6.9159476e-10 3.654804e-09 -13.804549 0 887700 -13.804549 -13.804549 -3.7925957e-10 -6.7521215e-10 1.8229536e-11 -4.8079609e-10 -13.804549 0 887712 -13.804549 -13.804549 -1.7465065e-11 -5.583997e-11 -1.4821917e-11 1.8266692e-11 -13.804549 0 Loop time of 21.0598 on 1 procs for 1043 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8045360795 -13.8045494726 -13.8045494726 Force two-norm initial, final = 0.0174324 2.9402e-13 Force max component initial, final = 0.0157655 1.80604e-13 Final line search alpha, max atom move = 1 1.80604e-13 Iterations, force evaluations = 1043 2083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.636 | 20.636 | 20.636 | 0.0 | 97.99 Neigh | 0.0091031 | 0.0091031 | 0.0091031 | 0.0 | 0.04 Comm | 0.10768 | 0.10768 | 0.10768 | 0.0 | 0.51 Output | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.00 Modify | 0.0014668 | 0.0014668 | 0.0014668 | 0.0 | 0.01 Other | | 0.305 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137361 ave 137361 max 137361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137361 Ave neighs/atom = 1184.15 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887712 -13.804658 -13.804658 -0.17025737 0.11245879 -0.15022707 -0.47300382 -13.804658 0 887800 -13.804658 -13.804658 0.00061060483 0.0045841987 -0.0014564229 -0.0012959612 -13.804658 0 887900 -13.804658 -13.804658 0.00035502425 -0.00014099516 0.00087845297 0.00032761492 -13.804658 0 888000 -13.804658 -13.804658 2.0430691e-05 2.7801943e-05 -4.8392367e-05 8.1882496e-05 -13.804658 0 888056 -13.804658 -13.804658 6.1177312e-06 -3.8463315e-06 8.5304527e-06 1.3669072e-05 -13.804658 0 Loop time of 6.98243 on 1 procs for 344 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8046582616 -13.804658384 -13.804658384 Force two-norm initial, final = 0.00167381 5.59506e-08 Force max component initial, final = 0.00152982 4.42095e-08 Final line search alpha, max atom move = 1 4.42095e-08 Iterations, force evaluations = 344 687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8448 | 6.8448 | 6.8448 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035455 | 0.035455 | 0.035455 | 0.0 | 0.51 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.01 Other | | 0.1016 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137335 ave 137335 max 137335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137335 Ave neighs/atom = 1183.92 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888056 -13.805965 -13.805965 -2.067076 1.3438588 -1.9434706 -5.6016164 -13.805965 0 888100 -13.805982 -13.805982 -0.063835404 -0.080283423 -0.041546402 -0.069676389 -13.805982 0 888200 -13.805983 -13.805983 0.0078625846 0.011254987 0.0072389002 0.0050938662 -13.805983 0 888300 -13.805983 -13.805983 0.0073407916 0.012577763 0.0037821423 0.0056624698 -13.805983 0 888400 -13.805983 -13.805983 0.0025431475 0.0042442537 0.0012461839 0.0021390049 -13.805983 0 888500 -13.805983 -13.805983 -2.7435878e-05 -0.00048960562 0.00031799852 8.9299471e-05 -13.805983 0 888600 -13.805983 -13.805983 -1.3653586e-05 -1.0293567e-05 -1.6617061e-05 -1.4050128e-05 -13.805983 0 888700 -13.805983 -13.805983 -4.6613167e-10 1.2223708e-08 -4.9594502e-09 -8.6626529e-09 -13.805983 0 888800 -13.805983 -13.805983 -4.5947531e-08 -4.7439855e-08 -2.8317459e-08 -6.2085279e-08 -13.805983 0 888900 -13.805983 -13.805983 4.9075701e-11 1.3874717e-10 2.7004612e-12 5.7794771e-12 -13.805983 0 888902 -13.805983 -13.805983 -3.0599167e-10 -5.5268741e-10 -2.0919517e-10 -1.5609243e-10 -13.805983 0 Loop time of 16.9632 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8059646783 -13.8059831793 -13.8059831793 Force two-norm initial, final = 0.0200223 1.98322e-12 Force max component initial, final = 0.018117 1.78737e-12 Final line search alpha, max atom move = 1 1.78737e-12 Iterations, force evaluations = 846 1689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.62 | 16.62 | 16.62 | 0.0 | 97.97 Neigh | 0.0075083 | 0.0075083 | 0.0075083 | 0.0 | 0.04 Comm | 0.087169 | 0.087169 | 0.087169 | 0.0 | 0.51 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.01 Other | | 0.2474 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137287 ave 137287 max 137287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137287 Ave neighs/atom = 1183.51 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888902 -13.808416 -13.808416 -3.7804195 2.6828271 -3.670453 -10.353633 -13.808416 0 889000 -13.808481 -13.808481 -0.02647161 -0.3648111 0.16347967 0.1219166 -13.808481 0 889100 -13.808481 -13.808481 0.014425343 0.035879 -0.01626372 0.023660749 -13.808481 0 889200 -13.808481 -13.808481 0.0017836578 0.0009329879 0.00034318264 0.0040748029 -13.808481 0 889300 -13.808481 -13.808481 0.0011155304 0.00074941271 -0.00011664504 0.0027138234 -13.808481 0 889400 -13.808481 -13.808481 -2.7854904e-05 -0.00014553277 -8.9687079e-05 0.00015165513 -13.808481 0 889500 -13.808481 -13.808481 -1.1577363e-07 -1.4374516e-07 -1.4344273e-07 -6.0133008e-08 -13.808481 0 889600 -13.808481 -13.808481 -1.2875894e-08 -1.391546e-08 -6.0734101e-09 -1.8638812e-08 -13.808481 0 889700 -13.808481 -13.808481 3.2085587e-10 2.8477076e-09 -2.4145535e-09 5.2941349e-10 -13.808481 0 889797 -13.808481 -13.808481 -6.0446099e-09 -7.1034964e-09 -4.9512581e-09 -6.0790752e-09 -13.808481 0 Loop time of 17.9905 on 1 procs for 895 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8084163308 -13.8084812078 -13.8084812078 Force two-norm initial, final = 0.0372393 3.42634e-11 Force max component initial, final = 0.0334839 2.2969e-11 Final line search alpha, max atom move = 1 2.2969e-11 Iterations, force evaluations = 895 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.617 | 17.617 | 17.617 | 0.0 | 97.93 Neigh | 0.020366 | 0.020366 | 0.020366 | 0.0 | 0.11 Comm | 0.091236 | 0.091236 | 0.091236 | 0.0 | 0.51 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.0012207 | 0.0012207 | 0.0012207 | 0.0 | 0.01 Other | | 0.2601 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137303 ave 137303 max 137303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137303 Ave neighs/atom = 1183.65 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 : 889797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889797 -13.811917 -13.811917 -5.3904213 3.8750952 -5.4225155 -14.623844 -13.811917 0 889800 -13.811927 -13.811927 1.6150053 -4.1141458 3.763684 5.1954776 -13.811927 0 889900 -13.812048 -13.812048 -0.015920973 -0.051758818 -0.21370984 0.21770573 -13.812048 0 890000 -13.812048 -13.812048 -0.025580106 -0.030593597 5.4467601e-05 -0.046201187 -13.812048 0 890100 -13.812048 -13.812048 0.0013076813 0.0012533517 0.0026313062 3.838618e-05 -13.812048 0 890200 -13.812048 -13.812048 -1.0956984e-05 -8.2151162e-06 -7.3806916e-05 4.9151082e-05 -13.812048 0 890300 -13.812048 -13.812048 8.8277987e-07 7.9079626e-07 1.5033776e-06 3.5416581e-07 -13.812048 0 890400 -13.812048 -13.812048 -1.6134783e-08 3.1596506e-08 -3.8740858e-08 -4.1259996e-08 -13.812048 0 890500 -13.812048 -13.812048 4.142378e-10 -4.4118267e-11 3.1231784e-09 -1.8363467e-09 -13.812048 0 890549 -13.812048 -13.812048 -3.7479544e-10 -3.7935337e-10 -3.2279246e-10 -4.2224048e-10 -13.812048 0 Loop time of 14.9186 on 1 procs for 752 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8119171216 -13.81204784 -13.81204784 Force two-norm initial, final = 0.0529036 2.82571e-12 Force max component initial, final = 0.0472879 1.36541e-12 Final line search alpha, max atom move = 1 1.36541e-12 Iterations, force evaluations = 752 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.595 | 14.595 | 14.595 | 0.0 | 97.83 Neigh | 0.031513 | 0.031513 | 0.031513 | 0.0 | 0.21 Comm | 0.07655 | 0.07655 | 0.07655 | 0.0 | 0.51 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.01 Other | | 0.2146 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137327 ave 137327 max 137327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137327 Ave neighs/atom = 1183.85 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 : 890549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890549 -13.816271 -13.816271 -6.6339355 5.1002114 -7.1063824 -17.895636 -13.816271 0 890600 -13.816455 -13.816455 -0.43269318 -0.90850772 -0.015200637 -0.37437119 -13.816455 0 890700 -13.816464 -13.816464 -0.067094215 0.15363277 0.38984578 -0.74476119 -13.816464 0 890800 -13.816467 -13.816467 0.29183998 0.45248746 0.31552311 0.10750937 -13.816467 0 890900 -13.816469 -13.816469 -0.075989488 -0.10786251 -0.0077815727 -0.11232438 -13.816469 0 891000 -13.81647 -13.81647 -0.0035376454 0.016143146 -0.026210549 -0.00054553281 -13.81647 0 891100 -13.81647 -13.81647 -0.0017959008 -0.0012858275 -0.013823365 0.0097214901 -13.81647 0 891200 -13.81647 -13.81647 -0.00035998162 3.8587746e-05 -0.0028282267 0.0017096941 -13.81647 0 891293 -13.81647 -13.81647 2.0937441e-06 4.8851069e-06 -5.4025806e-06 6.7987061e-06 -13.81647 0 Loop time of 14.9136 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.8162708775 -13.8164697712 -13.8164697712 Force two-norm initial, final = 0.0655356 2.38555e-07 Force max component initial, final = 0.0578572 4.31423e-08 Final line search alpha, max atom move = 0.5 2.15712e-08 Iterations, force evaluations = 744 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.546 | 14.546 | 14.546 | 0.0 | 97.53 Neigh | 0.072771 | 0.072771 | 0.072771 | 0.0 | 0.49 Comm | 0.078736 | 0.078736 | 0.078736 | 0.0 | 0.53 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.01 Other | | 0.2152 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137375 ave 137375 max 137375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137375 Ave neighs/atom = 1184.27 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 : 891293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891293 -13.821115 -13.821115 -7.203304 6.5567248 -8.674229 -19.492408 -13.821115 0 891300 -13.821274 -13.821274 -1.4414992 -4.5216789 -3.549562 3.7467433 -13.821274 0 891400 -13.821354 -13.821354 0.11885103 0.55766864 -0.35130177 0.15018622 -13.821354 0 891500 -13.821356 -13.821356 0.033582314 0.12997377 -0.047639897 0.018413063 -13.821356 0 891600 -13.821356 -13.821356 0.096763739 -0.11534437 0.064937439 0.34069815 -13.821356 0 891700 -13.821357 -13.821357 0.00060832405 0.0228216 0.029621404 -0.050618031 -13.821357 0 891800 -13.821357 -13.821357 0.0041017842 0.00057322792 0.0072707064 0.0044614182 -13.821357 0 891900 -13.821357 -13.821357 -0.00011434059 0.00066862865 -0.0010855459 7.3895497e-05 -13.821357 0 892000 -13.821357 -13.821357 5.5478007e-06 5.7785817e-06 9.4488839e-06 1.4159364e-06 -13.821357 0 892100 -13.821357 -13.821357 2.274668e-05 3.7701275e-06 5.3405178e-05 1.1064734e-05 -13.821357 0 892200 -13.821357 -13.821357 3.8044028e-08 5.5172171e-07 -1.7342722e-07 -2.641624e-07 -13.821357 0 892228 -13.821357 -13.821357 8.939837e-08 4.1490154e-07 -3.9488193e-07 2.481755e-07 -13.821357 0 Loop time of 18.651 on 1 procs for 935 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8211153837 -13.8213567616 -13.8213567616 Force two-norm initial, final = 0.0733684 2.02335e-09 Force max component initial, final = 0.0630058 1.34058e-09 Final line search alpha, max atom move = 1 1.34058e-09 Iterations, force evaluations = 935 1867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.234 | 18.234 | 18.234 | 0.0 | 97.76 Neigh | 0.047417 | 0.047417 | 0.047417 | 0.0 | 0.25 Comm | 0.097484 | 0.097484 | 0.097484 | 0.0 | 0.52 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.00 Modify | 0.0012577 | 0.0012577 | 0.0012577 | 0.0 | 0.01 Other | | 0.2704 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137503 ave 137503 max 137503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137503 Ave neighs/atom = 1185.37 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 : 892228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892228 -13.825826 -13.825826 -6.8782703 7.9750516 -10.048638 -18.561224 -13.825826 0 892300 -13.826045 -13.826045 -0.43594687 -0.21423279 -0.2357407 -0.85786713 -13.826045 0 892400 -13.826049 -13.826049 0.17700176 0.16048837 0.086627086 0.28388983 -13.826049 0 892500 -13.826049 -13.826049 0.14158277 0.16317592 0.14275386 0.11881854 -13.826049 0 892600 -13.82605 -13.82605 0.033785904 0.051000168 -0.26593266 0.31629021 -13.82605 0 892700 -13.82605 -13.82605 -0.0023375906 0.0015683923 0.0085642027 -0.017145367 -13.82605 0 892800 -13.82605 -13.82605 -0.0015685656 -0.00099910259 -0.0025060962 -0.0012004982 -13.82605 0 892900 -13.82605 -13.82605 -6.0158778e-05 0.00018472067 -0.00029022197 -7.497503e-05 -13.82605 0 892934 -13.82605 -13.82605 -7.4871211e-07 -1.7829606e-06 1.0405144e-06 -1.5036901e-06 -13.82605 0 Loop time of 14.2801 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8258256332 -13.8260500527 -13.8260500527 Force two-norm initial, final = 0.074032 2.79906e-07 Force max component initial, final = 0.0599818 6.75836e-08 Final line search alpha, max atom move = 0.5 3.37918e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.946 | 13.946 | 13.946 | 0.0 | 97.66 Neigh | 0.05236 | 0.05236 | 0.05236 | 0.0 | 0.37 Comm | 0.074706 | 0.074706 | 0.074706 | 0.0 | 0.52 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.01 Other | | 0.2054 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137487 ave 137487 max 137487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137487 Ave neighs/atom = 1185.23 Neighbor list builds = 23 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892934 -13.829433 -13.829433 -5.1961671 9.4777171 -10.981872 -14.084346 -13.829433 0 893000 -13.829563 -13.829563 -0.21962639 0.081370129 -0.38032611 -0.35992318 -13.829563 0 893100 -13.829564 -13.829564 0.0035889297 -0.06336318 0.038118157 0.036011812 -13.829564 0 893200 -13.829564 -13.829564 0.039107374 0.077129728 -0.0042943784 0.044486771 -13.829564 0 893300 -13.829564 -13.829564 0.00070347321 0.047056643 -0.0377638 -0.0071824233 -13.829564 0 893400 -13.829565 -13.829565 -0.00091989093 -0.0022879335 0.00020565403 -0.00067739331 -13.829565 0 893500 -13.829565 -13.829565 -0.0018219441 -0.0023165473 -0.0014778909 -0.001671394 -13.829565 0 893600 -13.829565 -13.829565 -9.7175965e-05 0.00024882576 -0.00022092711 -0.00031942655 -13.829565 0 893700 -13.829565 -13.829565 2.0022542e-05 2.0793448e-05 2.2659826e-05 1.6614353e-05 -13.829565 0 893800 -13.829565 -13.829565 4.6236043e-05 2.5947366e-05 1.7494618e-05 9.5266144e-05 -13.829565 0 893900 -13.829565 -13.829565 1.2778629e-06 -1.8178713e-07 -2.9588226e-07 4.3112582e-06 -13.829565 0 893994 -13.829565 -13.829565 5.6395122e-10 1.8175557e-08 1.7922249e-08 -3.4405952e-08 -13.829565 0 Loop time of 21.1555 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8294325509 -13.8295645146 -13.8295645146 Force two-norm initial, final = 0.0660421 4.71607e-10 Force max component initial, final = 0.0455044 1.12576e-10 Final line search alpha, max atom move = 0.5 5.62881e-11 Iterations, force evaluations = 1060 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.717 | 20.717 | 20.717 | 0.0 | 97.93 Neigh | 0.02102 | 0.02102 | 0.02102 | 0.0 | 0.10 Comm | 0.10889 | 0.10889 | 0.10889 | 0.0 | 0.51 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0014608 | 0.0014608 | 0.0014608 | 0.0 | 0.01 Other | | 0.3064 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137607 ave 137607 max 137607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137607 Ave neighs/atom = 1186.27 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 : 893994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893994 -13.830662 -13.830662 -1.630409 10.827594 -11.126575 -4.5922461 -13.830662 0 894000 -13.830678 -13.830678 -4.5888454 -1.5051205 -4.9460012 -7.3154144 -13.830678 0 894100 -13.830684 -13.830684 0.1298086 0.10329404 0.2046787 0.081453052 -13.830684 0 894200 -13.830684 -13.830684 0.024387286 0.0082117021 0.030389791 0.034560365 -13.830684 0 894300 -13.830684 -13.830684 0.0035841948 -0.0033877955 0.0062608383 0.0078795416 -13.830684 0 894349 -13.830684 -13.830684 -3.5017486e-06 2.5165251e-06 -5.0709867e-06 -7.9507843e-06 -13.830684 0 Loop time of 7.08483 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8306616138 -13.8306838876 -13.8306838876 Force two-norm initial, final = 0.0523982 9.29534e-07 Force max component initial, final = 0.0359425 2.3499e-07 Final line search alpha, max atom move = 0.5 1.17495e-07 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9232 | 6.9232 | 6.9232 | 0.0 | 97.72 Neigh | 0.019816 | 0.019816 | 0.019816 | 0.0 | 0.28 Comm | 0.038051 | 0.038051 | 0.038051 | 0.0 | 0.54 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.01 Other | | 0.1031 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137565 ave 137565 max 137565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137565 Ave neighs/atom = 1185.91 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 : 894349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894349 -13.828301 -13.828301 3.6794898 11.581436 -10.314758 9.7717922 -13.828301 0 894400 -13.828363 -13.828363 0.0099623238 0.5054232 -0.35236534 -0.12317089 -13.828363 0 894500 -13.828365 -13.828365 0.0059183489 -0.00085615964 0.012130978 0.0064802282 -13.828365 0 894600 -13.828365 -13.828365 0.0038185205 0.0061886345 -0.00050097132 0.0057678984 -13.828365 0 894700 -13.828365 -13.828365 0.0019297364 0.00085976979 0.0028034466 0.0021259928 -13.828365 0 894800 -13.828365 -13.828365 0.0021182983 0.0023872401 0.0024143779 0.0015532769 -13.828365 0 894900 -13.828365 -13.828365 0.00026702252 0.00010225195 9.6750721e-05 0.0006020649 -13.828365 0 895000 -13.828365 -13.828365 -2.8540724e-06 -1.9758578e-05 -2.2530236e-05 3.3726597e-05 -13.828365 0 895100 -13.828365 -13.828365 6.6473316e-07 3.5806861e-07 4.107887e-07 1.2253422e-06 -13.828365 0 895130 -13.828365 -13.828365 3.0470004e-07 6.7757421e-07 6.5237092e-07 -4.1584502e-07 -13.828365 0 Loop time of 15.6178 on 1 procs for 781 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8283008057 -13.8283646027 -13.8283646027 Force two-norm initial, final = 0.0595954 3.49358e-09 Force max component initial, final = 0.03741 2.18844e-09 Final line search alpha, max atom move = 1 2.18844e-09 Iterations, force evaluations = 781 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.292 | 15.292 | 15.292 | 0.0 | 97.91 Neigh | 0.017321 | 0.017321 | 0.017321 | 0.0 | 0.11 Comm | 0.080809 | 0.080809 | 0.080809 | 0.0 | 0.52 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.01 Other | | 0.2266 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137533 ave 137533 max 137533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137533 Ave neighs/atom = 1185.63 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 : 895130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895130 -13.821909 -13.821909 9.8098423 11.246858 -8.5329751 26.715644 -13.821909 0 895200 -13.822305 -13.822305 -0.88037639 -0.34743547 -0.31121424 -1.9824795 -13.822305 0 895300 -13.822313 -13.822313 -0.093353701 -0.06705042 -0.09774899 -0.11526169 -13.822313 0 895400 -13.822313 -13.822313 -0.00070675186 0.0040389753 -0.0023810286 -0.0037782022 -13.822313 0 895500 -13.822313 -13.822313 -0.0060116722 -0.0025412241 -0.0086642063 -0.0068295862 -13.822313 0 895600 -13.822313 -13.822313 -0.00019644722 -0.00031961126 0.0010923125 -0.0013620429 -13.822313 0 895700 -13.822313 -13.822313 -0.00017530438 0.00051647406 -0.00082079767 -0.00022158953 -13.822313 0 895800 -13.822313 -13.822313 -0.00093769317 0.00094462185 0.0013742544 -0.0051319557 -13.822313 0 895836 -13.822313 -13.822313 -5.8615245e-07 -1.2174114e-05 -9.5718592e-06 1.9987516e-05 -13.822313 0 Loop time of 13.9906 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8219092297 -13.822313152 -13.822313152 Force two-norm initial, final = 0.0993663 5.79842e-07 Force max component initial, final = 0.0863054 1.30981e-07 Final line search alpha, max atom move = 0.5 6.54907e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.664 | 13.664 | 13.664 | 0.0 | 97.67 Neigh | 0.050728 | 0.050728 | 0.050728 | 0.0 | 0.36 Comm | 0.072623 | 0.072623 | 0.072623 | 0.0 | 0.52 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.00 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.01 Other | | 0.2019 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137518 ave 137518 max 137518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137518 Ave neighs/atom = 1185.5 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 : 895836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895836 -13.812265 -13.812265 15.242875 9.5825004 -6.3306404 42.476766 -13.812265 0 895900 -13.813197 -13.813197 0.40345757 0.36831829 0.77071251 0.071341894 -13.813197 0 896000 -13.813211 -13.813211 0.13966396 0.11234058 0.54849892 -0.24184761 -13.813211 0 896100 -13.813212 -13.813212 -0.084434605 -0.14117993 0.040123059 -0.15224694 -13.813212 0 896200 -13.813214 -13.813214 0.014148045 -0.0089509277 0.04333715 0.0080579115 -13.813214 0 896300 -13.813214 -13.813214 0.0051650304 0.00027255854 0.034719446 -0.019496914 -13.813214 0 896400 -13.813214 -13.813214 -0.001535096 -0.0007176466 -0.0024476654 -0.0014399761 -13.813214 0 896500 -13.813214 -13.813214 0.0011796699 0.0019919141 -0.0027861274 0.0043332229 -13.813214 0 896548 -13.813214 -13.813214 3.1309129e-05 4.096654e-05 1.9086841e-05 3.3874006e-05 -13.813214 0 Loop time of 14.3353 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8122650647 -13.8132138396 -13.8132138396 Force two-norm initial, final = 0.145172 1.0159e-06 Force max component initial, final = 0.13726 1.61078e-07 Final line search alpha, max atom move = 0.5 8.05389e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14 | 14 | 14 | 0.0 | 97.66 Neigh | 0.053057 | 0.053057 | 0.053057 | 0.0 | 0.37 Comm | 0.074571 | 0.074571 | 0.074571 | 0.0 | 0.52 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.01 Other | | 0.206 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137382 ave 137382 max 137382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137382 Ave neighs/atom = 1184.33 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 : 896548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896548 -13.800912 -13.800912 18.766871 7.071874 -4.1858148 53.414554 -13.800912 0 896600 -13.802273 -13.802273 -0.41222976 -0.8465274 -1.0257243 0.63556237 -13.802273 0 896700 -13.802326 -13.802326 -0.16139243 0.030066328 0.1557779 -0.67002152 -13.802326 0 896800 -13.80233 -13.80233 0.011282574 0.055526762 0.06123494 -0.082913981 -13.80233 0 896900 -13.802331 -13.802331 -0.0016022099 -0.016335231 -0.014984343 0.026512944 -13.802331 0 897000 -13.802331 -13.802331 -0.0012521956 0.0016177885 0.0014226484 -0.0067970237 -13.802331 0 897056 -13.802331 -13.802331 -0.0024764798 -0.0012018611 -0.0012476365 -0.004979942 -13.802331 0 Loop time of 10.1371 on 1 procs for 508 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8009121542 -13.8023306553 -13.8023306553 Force two-norm initial, final = 0.178454 1.71856e-05 Force max component initial, final = 0.17268 1.60974e-05 Final line search alpha, max atom move = 1 1.60974e-05 Iterations, force evaluations = 508 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8358 | 9.8358 | 9.8358 | 0.0 | 97.03 Neigh | 0.099295 | 0.099295 | 0.099295 | 0.0 | 0.98 Comm | 0.055932 | 0.055932 | 0.055932 | 0.0 | 0.55 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.01 Other | | 0.1453 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137230 ave 137230 max 137230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137230 Ave neighs/atom = 1183.02 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 : 897056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897056 -13.789276 -13.789276 20.102955 4.3067976 -2.4838037 58.48587 -13.789276 0 897100 -13.790845 -13.790845 3.8111413 3.0574756 2.3946533 5.9812949 -13.790845 0 897200 -13.790907 -13.790907 -0.18935788 0.11402853 -0.11622582 -0.56587636 -13.790907 0 897300 -13.790908 -13.790908 -0.001480942 0.00017145338 -0.0029064723 -0.0017078071 -13.790908 0 897400 -13.790908 -13.790908 0.00047932157 0.00069405093 0.00015791293 0.00058600084 -13.790908 0 897411 -13.790908 -13.790908 -7.5730785e-08 1.5943716e-05 2.8046636e-05 -4.4217545e-05 -13.790908 0 Loop time of 7.21403 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7892762308 -13.790907675 -13.790907675 Force two-norm initial, final = 0.19386 1.24666e-06 Force max component initial, final = 0.189179 2.82433e-07 Final line search alpha, max atom move = 0.5 1.41217e-07 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9844 | 6.9844 | 6.9844 | 0.0 | 96.82 Neigh | 0.084402 | 0.084402 | 0.084402 | 0.0 | 1.17 Comm | 0.041085 | 0.041085 | 0.041085 | 0.0 | 0.57 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.01 Other | | 0.1035 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137062 ave 137062 max 137062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137062 Ave neighs/atom = 1181.57 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 : 897411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897411 -13.778247 -13.778247 19.718138 1.8874731 -1.3377896 58.604732 -13.778247 0 897500 -13.779805 -13.779805 -5.9997799 -6.8437522 -0.80413078 -10.351457 -13.779805 0 897600 -13.779842 -13.779842 0.12627253 0.096467765 0.057690355 0.22465948 -13.779842 0 897700 -13.779843 -13.779843 -0.096673562 -0.2352858 -0.051828436 -0.0029064499 -13.779843 0 897800 -13.779843 -13.779843 -0.00078135616 -0.0045059299 0.00065913645 0.001502725 -13.779843 0 897900 -13.779843 -13.779843 -6.7332627e-05 -0.0002793639 7.0886833e-05 6.4791845e-06 -13.779843 0 897922 -13.779843 -13.779843 0.00012878471 0.00017438057 -3.318856e-05 0.00024516212 -13.779843 0 Loop time of 10.2456 on 1 procs for 511 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7782468242 -13.7798426792 -13.7798426792 Force two-norm initial, final = 0.193709 1.22607e-06 Force max component initial, final = 0.189679 7.93436e-07 Final line search alpha, max atom move = 0.5 3.96718e-07 Iterations, force evaluations = 511 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9572 | 9.9572 | 9.9572 | 0.0 | 97.19 Neigh | 0.081083 | 0.081083 | 0.081083 | 0.0 | 0.79 Comm | 0.05686 | 0.05686 | 0.05686 | 0.0 | 0.55 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.00 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.01 Other | | 0.1495 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137006 ave 137006 max 137006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137006 Ave neighs/atom = 1181.09 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 : 897922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897922 -13.768255 -13.768255 18.275166 0.076792363 -0.63380975 55.382515 -13.768255 0 898000 -13.769647 -13.769647 -0.22037677 1.8984673 -0.95518544 -1.6044122 -13.769647 0 898100 -13.769662 -13.769662 -0.030405951 -0.06728689 0.0084626516 -0.032393615 -13.769662 0 898200 -13.769662 -13.769662 -0.21873925 -0.14528384 -0.25538137 -0.25555255 -13.769662 0 898300 -13.769662 -13.769662 0.0011459157 0.0018289417 0.00047646138 0.0011323439 -13.769662 0 898400 -13.769662 -13.769662 -3.855011e-05 -0.00026472169 0.00035199704 -0.00020292568 -13.769662 0 898500 -13.769662 -13.769662 -9.1244439e-05 -6.8779866e-05 -0.00010156233 -0.00010339112 -13.769662 0 898600 -13.769662 -13.769662 -1.422363e-06 3.6952348e-06 -7.354874e-06 -6.0744975e-07 -13.769662 0 898700 -13.769662 -13.769662 5.5040535e-08 3.3472283e-09 -3.0312228e-08 1.920866e-07 -13.769662 0 898800 -13.769662 -13.769662 1.5686449e-08 -2.6365555e-09 2.0968344e-08 2.872756e-08 -13.769662 0 898819 -13.769662 -13.769662 6.9021863e-09 2.3518704e-09 1.8836269e-08 -4.815807e-10 -13.769662 0 Loop time of 17.972 on 1 procs for 897 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7682553549 -13.7696619 -13.7696619 Force two-norm initial, final = 0.182925 6.32907e-11 Force max component initial, final = 0.179363 6.10367e-11 Final line search alpha, max atom move = 1 6.10367e-11 Iterations, force evaluations = 897 1791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.554 | 17.554 | 17.554 | 0.0 | 97.67 Neigh | 0.059398 | 0.059398 | 0.059398 | 0.0 | 0.33 Comm | 0.094997 | 0.094997 | 0.094997 | 0.0 | 0.53 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.0012639 | 0.0012639 | 0.0012639 | 0.0 | 0.01 Other | | 0.262 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136980 ave 136980 max 136980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136980 Ave neighs/atom = 1180.86 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 : 898819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898819 -13.759463 -13.759463 16.291673 -1.1429871 -0.23388792 50.251894 -13.759463 0 898900 -13.760588 -13.760588 0.59414345 0.6698979 0.72327055 0.3892619 -13.760588 0 899000 -13.760616 -13.760616 0.57281602 0.66796547 0.64675728 0.40372532 -13.760616 0 899100 -13.760616 -13.760616 0.0017149544 0.0083634692 0.009897585 -0.013116191 -13.760616 0 899200 -13.760616 -13.760616 0.0025101323 -0.0048132335 0.01049489 0.0018487403 -13.760616 0 899300 -13.760616 -13.760616 0.001083086 0.001578981 0.0021318496 -0.00046157255 -13.760616 0 899400 -13.760616 -13.760616 -7.6432111e-06 -8.676771e-06 -8.5068086e-06 -5.7460538e-06 -13.760616 0 899500 -13.760616 -13.760616 3.1220566e-08 3.4205549e-08 3.2503777e-08 2.6952371e-08 -13.760616 0 899525 -13.760616 -13.760616 -7.5540255e-11 3.6645088e-10 -1.0105652e-09 4.1749353e-10 -13.760616 0 Loop time of 14.1986 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7594627072 -13.7606162113 -13.7606162113 Force two-norm initial, final = 0.166011 7.58566e-11 Force max component initial, final = 0.162846 1.52267e-11 Final line search alpha, max atom move = 0.5 7.61337e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.827 | 13.827 | 13.827 | 0.0 | 97.38 Neigh | 0.087492 | 0.087492 | 0.087492 | 0.0 | 0.62 Comm | 0.077557 | 0.077557 | 0.077557 | 0.0 | 0.55 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.01 Other | | 0.2051 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136909 ave 136909 max 136909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136909 Ave neighs/atom = 1180.25 Neighbor list builds = 39 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 : 899525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899525 -13.759923 -13.759923 1.1249067 0.26462448 -0.38892982 3.4990256 -13.759923 0 899600 -13.759929 -13.759929 0.00048484164 0.039798163 0.06187868 -0.10022232 -13.759929 0 899700 -13.759929 -13.759929 -0.035170706 -0.036339448 -0.040652154 -0.028520517 -13.759929 0 899800 -13.759929 -13.759929 0.023388393 0.019579891 0.022240744 0.028344543 -13.759929 0 899900 -13.759929 -13.759929 0.0011367886 0.0029262213 0.0020801598 -0.0015960152 -13.759929 0 900000 -13.759929 -13.759929 0.001939634 0.0037820032 -0.0007524346 0.0027893333 -13.759929 0 900100 -13.759929 -13.759929 8.2999363e-06 -1.6271829e-05 1.5600699e-05 2.5570939e-05 -13.759929 0 900200 -13.759929 -13.759929 1.4229337e-06 4.2452798e-06 6.2141048e-08 -3.8619693e-08 -13.759929 0 900300 -13.759929 -13.759929 4.3223819e-07 7.0089974e-07 1.3786731e-06 -7.8285822e-07 -13.759929 0 900400 -13.759929 -13.759929 9.7036811e-09 1.0711189e-08 2.0782671e-09 1.6321588e-08 -13.759929 0 900451 -13.759929 -13.759929 2.8677043e-10 1.7737075e-10 2.6121171e-10 4.2172885e-10 -13.759929 0 Loop time of 18.4754 on 1 procs for 926 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7599230541 -13.7599294382 -13.7599294382 Force two-norm initial, final = 0.0116585 2.21312e-12 Force max component initial, final = 0.0113453 1.36742e-12 Final line search alpha, max atom move = 1 1.36742e-12 Iterations, force evaluations = 926 1849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.103 | 18.103 | 18.103 | 0.0 | 97.99 Neigh | 0.0088823 | 0.0088823 | 0.0088823 | 0.0 | 0.05 Comm | 0.094208 | 0.094208 | 0.094208 | 0.0 | 0.51 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.00 Modify | 0.0012701 | 0.0012701 | 0.0012701 | 0.0 | 0.01 Other | | 0.2673 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136949 ave 136949 max 136949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136949 Ave neighs/atom = 1180.59 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900451 -13.751211 -13.751211 14.144521 -1.7848233 -0.081122603 44.299509 -13.751211 0 900500 -13.752063 -13.752063 0.43253259 0.46858237 -0.20920395 1.0382193 -13.752063 0 900600 -13.752104 -13.752104 0.18946205 -0.0064723952 0.31647388 0.25838465 -13.752104 0 900700 -13.752105 -13.752105 0.013608434 0.14836559 -0.10722284 -0.00031744903 -13.752105 0 900800 -13.752106 -13.752106 0.038349459 -0.10408144 0.26015972 -0.041029907 -13.752106 0 900900 -13.752108 -13.752108 -0.0011789338 -0.010675407 0.0067907358 0.0003478698 -13.752108 0 901000 -13.752108 -13.752108 0.00051884604 0.0051196437 -0.0047267881 0.0011636825 -13.752108 0 901100 -13.752108 -13.752108 -0.00010359861 -0.00069066948 0.0010166445 -0.00063677081 -13.752108 0 901168 -13.752108 -13.752108 1.4933046e-09 -5.0325331e-07 8.0489521e-07 -2.9716198e-07 -13.752108 0 Loop time of 14.2959 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.751210825 -13.7521075125 -13.7521075125 Force two-norm initial, final = 0.146426 2.39273e-08 Force max component initial, final = 0.143644 5.11887e-09 Final line search alpha, max atom move = 0.5 2.55944e-09 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.931 | 13.931 | 13.931 | 0.0 | 97.45 Neigh | 0.080385 | 0.080385 | 0.080385 | 0.0 | 0.56 Comm | 0.077106 | 0.077106 | 0.077106 | 0.0 | 0.54 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.01 Other | | 0.2058 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136789 ave 136789 max 136789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136789 Ave neighs/atom = 1179.22 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 : 901168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901168 -13.744849 -13.744849 12.00878 -2.0181488 0.040406397 38.004082 -13.744849 0 901200 -13.745457 -13.745457 -0.035305803 -0.17734441 -0.51520409 0.58663108 -13.745457 0 901300 -13.745509 -13.745509 -0.044351116 0.18492253 -0.3122789 -0.0056969809 -13.745509 0 901400 -13.745509 -13.745509 -0.051774405 -0.092790655 -0.073932302 0.011399741 -13.745509 0 901500 -13.745509 -13.745509 -0.017808878 -0.028974836 -0.0084039533 -0.016047843 -13.745509 0 901600 -13.745509 -13.745509 -0.011637468 -0.024156007 -0.021323614 0.010567216 -13.745509 0 901700 -13.745509 -13.745509 -0.011875545 -0.027052678 -0.029531008 0.020957052 -13.745509 0 901800 -13.745509 -13.745509 -0.0022543876 -0.0045178189 -0.0057334135 0.0034880697 -13.745509 0 901900 -13.745509 -13.745509 -3.3041819e-05 0.00069259976 -0.00088123216 8.9506938e-05 -13.745509 0 902000 -13.745509 -13.745509 -4.1465487e-06 -6.0249765e-06 1.6187179e-06 -8.0333875e-06 -13.745509 0 902001 -13.745509 -13.745509 -4.1465487e-06 -6.0249765e-06 1.6187179e-06 -8.0333875e-06 -13.745509 0 Loop time of 16.6294 on 1 procs for 833 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7448489682 -13.7455091729 -13.7455091729 Force two-norm initial, final = 0.125677 4.53125e-08 Force max component initial, final = 0.123294 2.60621e-08 Final line search alpha, max atom move = 0.5 1.3031e-08 Iterations, force evaluations = 833 1663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.254 | 16.254 | 16.254 | 0.0 | 97.74 Neigh | 0.047475 | 0.047475 | 0.047475 | 0.0 | 0.29 Comm | 0.086187 | 0.086187 | 0.086187 | 0.0 | 0.52 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.00 Modify | 0.0011756 | 0.0011756 | 0.0011756 | 0.0 | 0.01 Other | | 0.2401 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136781 ave 136781 max 136781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136781 Ave neighs/atom = 1179.15 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 : 902001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902001 -13.739625 -13.739625 9.7520288 -2.1360438 0.066427587 31.325703 -13.739625 0 902100 -13.740075 -13.740075 0.015559836 -1.2430538 1.3670429 -0.077309546 -13.740075 0 902200 -13.740082 -13.740082 0.096669429 0.098403 0.051509833 0.14009545 -13.740082 0 902300 -13.740082 -13.740082 -0.027675952 -0.041063747 -0.031646096 -0.010318014 -13.740082 0 902400 -13.740083 -13.740083 -0.021962859 -0.019910331 -0.021312009 -0.024666237 -13.740083 0 902500 -13.740083 -13.740083 0.0075689204 -0.00059967436 0.0014293122 0.021877123 -13.740083 0 902600 -13.740083 -13.740083 0.0057841584 0.017951406 0.015066034 -0.015664965 -13.740083 0 902700 -13.740083 -13.740083 -0.0013136572 -0.0017832458 -0.0016770214 -0.00048070429 -13.740083 0 902800 -13.740083 -13.740083 -0.00044940157 -0.00061821985 -0.00060503196 -0.00012495289 -13.740083 0 902900 -13.740083 -13.740083 -0.00012042156 -0.00065960523 -0.00073444014 0.0010327807 -13.740083 0 903000 -13.740083 -13.740083 2.2105543e-06 9.5064846e-07 1.0349817e-06 4.6460328e-06 -13.740083 0 903100 -13.740083 -13.740083 -6.4929159e-07 -2.3203554e-06 3.4912288e-07 2.3357721e-08 -13.740083 0 903200 -13.740083 -13.740083 1.3532698e-06 2.5497326e-06 7.8076889e-07 7.2930801e-07 -13.740083 0 903300 -13.740083 -13.740083 -1.2330094e-07 2.4607113e-09 -2.710364e-07 -1.0132713e-07 -13.740083 0 903400 -13.740083 -13.740083 8.5916866e-08 1.1056656e-07 9.1342386e-08 5.5841655e-08 -13.740083 0 903500 -13.740083 -13.740083 -1.1821621e-08 -8.5750482e-09 -6.7977432e-09 -2.0092073e-08 -13.740083 0 903521 -13.740083 -13.740083 -1.0537323e-08 -1.4149579e-08 -1.2830099e-08 -4.6322908e-09 -13.740083 0 Loop time of 30.1107 on 1 procs for 1520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7396249795 -13.7400825783 -13.7400825783 Force two-norm initial, final = 0.103711 6.58375e-11 Force max component initial, final = 0.101674 4.59445e-11 Final line search alpha, max atom move = 1 4.59445e-11 Iterations, force evaluations = 1520 3036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.471 | 29.471 | 29.471 | 0.0 | 97.88 Neigh | 0.045182 | 0.045182 | 0.045182 | 0.0 | 0.15 Comm | 0.15446 | 0.15446 | 0.15446 | 0.0 | 0.51 Output | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.00 Modify | 0.0020835 | 0.0020835 | 0.0020835 | 0.0 | 0.01 Other | | 0.437 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136781 ave 136781 max 136781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136781 Ave neighs/atom = 1179.15 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 : 903521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903521 -13.735467 -13.735467 7.7340969 -1.9231152 0.096944125 25.028462 -13.735467 0 903600 -13.73576 -13.73576 -1.0027341 -1.8379252 0.1554456 -1.3257228 -13.73576 0 903700 -13.735763 -13.735763 -0.036427004 0.010776518 -0.044454038 -0.075603492 -13.735763 0 903800 -13.735763 -13.735763 0.053509901 0.023183353 0.095059653 0.042286697 -13.735763 0 903900 -13.735763 -13.735763 0.0017048345 0.0067356572 -0.00082005783 -0.0008010957 -13.735763 0 904000 -13.735763 -13.735763 0.0030801561 0.0057164552 -0.0023900281 0.005914041 -13.735763 0 904100 -13.735763 -13.735763 0.00033743846 -0.00028104884 0.0010871423 0.00020622191 -13.735763 0 904200 -13.735763 -13.735763 3.5755229e-05 6.8800766e-05 -4.3794302e-05 8.2259223e-05 -13.735763 0 904227 -13.735763 -13.735763 1.0550279e-07 3.1372044e-06 -2.1100301e-06 -7.1066592e-07 -13.735763 0 Loop time of 14.0719 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7354667684 -13.735762795 -13.735762795 Force two-norm initial, final = 0.08292 4.00783e-07 Force max component initial, final = 0.0812657 9.93897e-08 Final line search alpha, max atom move = 0.5 4.96948e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.749 | 13.749 | 13.749 | 0.0 | 97.71 Neigh | 0.04494 | 0.04494 | 0.04494 | 0.0 | 0.32 Comm | 0.073118 | 0.073118 | 0.073118 | 0.0 | 0.52 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.00 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.01 Other | | 0.2035 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136741 ave 136741 max 136741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136741 Ave neighs/atom = 1178.8 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 : 904227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904227 -13.732317 -13.732317 5.8297244 -1.5792125 0.089061061 18.979325 -13.732317 0 904300 -13.732487 -13.732487 -0.089522391 -0.032474619 -0.19451863 -0.041573919 -13.732487 0 904400 -13.732488 -13.732488 -0.0031448798 0.091550918 -0.010638647 -0.090346911 -13.732488 0 904500 -13.732488 -13.732488 0.14487329 0.093537062 0.099368044 0.24171476 -13.732488 0 904600 -13.732489 -13.732489 -0.30180061 -0.15430355 -0.053710746 -0.69738752 -13.732489 0 904700 -13.732489 -13.732489 -0.0029548884 0.0024954558 -0.0026727438 -0.0086873773 -13.732489 0 904800 -13.732489 -13.732489 -0.0033689392 -0.0051350698 -0.0028359907 -0.002135757 -13.732489 0 904900 -13.732489 -13.732489 -0.00071472989 -0.00045094676 -0.00078868955 -0.00090455335 -13.732489 0 904938 -13.732489 -13.732489 -1.4173959e-07 -8.7238154e-06 -3.2953705e-06 1.1593967e-05 -13.732489 0 Loop time of 14.4253 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7323166075 -13.7324892887 -13.7324892887 Force two-norm initial, final = 0.0629137 1.025e-07 Force max component initial, final = 0.0616437 3.76567e-08 Final line search alpha, max atom move = 0.5 1.88284e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.107 | 14.107 | 14.107 | 0.0 | 97.79 Neigh | 0.034616 | 0.034616 | 0.034616 | 0.0 | 0.24 Comm | 0.073882 | 0.073882 | 0.073882 | 0.0 | 0.51 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.01 Other | | 0.2089 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136661 ave 136661 max 136661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136661 Ave neighs/atom = 1178.11 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 : 904938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904938 -13.730127 -13.730127 4.0286067 -1.121308 0.05192008 13.155208 -13.730127 0 905000 -13.730209 -13.730209 0.0026627612 0.029788947 -0.014063759 -0.0077369039 -13.730209 0 905100 -13.730211 -13.730211 -0.02274749 -0.043425236 0.14839945 -0.17321668 -13.730211 0 905200 -13.730211 -13.730211 -0.052713421 -0.043265311 -0.086949301 -0.027925652 -13.730211 0 905300 -13.730212 -13.730212 0.020005805 0.0073608412 -0.00053005115 0.053186623 -13.730212 0 905400 -13.730212 -13.730212 -6.3454597e-05 -3.445896e-05 0.00027899927 -0.0004349041 -13.730212 0 905500 -13.730212 -13.730212 -1.9645586e-05 -0.00011132108 0.00013460408 -8.2219754e-05 -13.730212 0 905600 -13.730212 -13.730212 1.8039912e-05 2.7711873e-05 3.6744577e-05 -1.0336715e-05 -13.730212 0 905700 -13.730212 -13.730212 6.8678745e-06 -3.0141164e-05 4.1908753e-05 8.836034e-06 -13.730212 0 905800 -13.730212 -13.730212 -4.7021737e-05 -4.6155741e-05 -3.27641e-05 -6.214537e-05 -13.730212 0 905900 -13.730212 -13.730212 4.0784343e-06 1.5332914e-07 1.024552e-05 1.8364536e-06 -13.730212 0 905993 -13.730212 -13.730212 -3.80468e-08 1.5160977e-07 -2.4166168e-07 -2.4088497e-08 -13.730212 0 Loop time of 21.2111 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7301272563 -13.730211606 -13.730211606 Force two-norm initial, final = 0.0436178 2.41826e-09 Force max component initial, final = 0.0427376 7.85212e-10 Final line search alpha, max atom move = 0.5 3.92606e-10 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.756 | 20.756 | 20.756 | 0.0 | 97.85 Neigh | 0.033485 | 0.033485 | 0.033485 | 0.0 | 0.16 Comm | 0.11041 | 0.11041 | 0.11041 | 0.0 | 0.52 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.0014868 | 0.0014868 | 0.0014868 | 0.0 | 0.01 Other | | 0.3093 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136677 ave 136677 max 136677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136677 Ave neighs/atom = 1178.25 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 : 905993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905993 -13.728865 -13.728865 2.3142517 -0.6333968 0.019474689 7.5566773 -13.728865 0 906000 -13.728884 -13.728884 0.41033825 0.52845458 0.62169742 0.080862768 -13.728884 0 906100 -13.728894 -13.728894 -0.0012426182 -0.0011495469 -0.0034032176 0.00082490994 -13.728894 0 906200 -13.728894 -13.728894 -0.0030568914 -0.0080955373 -0.005830133 0.0047549961 -13.728894 0 906300 -13.728894 -13.728894 0.00086180931 -0.0027450977 0.0011131294 0.0042173962 -13.728894 0 906400 -13.728894 -13.728894 -0.0013020559 7.197923e-05 -0.0020111193 -0.0019670275 -13.728894 0 906500 -13.728894 -13.728894 -0.0010621992 0.0010565792 -0.0045642571 0.0003210802 -13.728894 0 906600 -13.728894 -13.728894 0.00017629867 8.3609343e-06 0.00023741561 0.00028311946 -13.728894 0 906699 -13.728894 -13.728894 1.4834263e-09 2.5380235e-08 2.1284657e-09 -2.3058422e-08 -13.728894 0 Loop time of 14.1179 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7288653219 -13.7288936519 -13.7288936519 Force two-norm initial, final = 0.0250539 4.15931e-09 Force max component initial, final = 0.0245537 7.94263e-10 Final line search alpha, max atom move = 0.5 3.97132e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.816 | 13.816 | 13.816 | 0.0 | 97.86 Neigh | 0.019534 | 0.019534 | 0.019534 | 0.0 | 0.14 Comm | 0.073452 | 0.073452 | 0.073452 | 0.0 | 0.52 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.01 Other | | 0.2072 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136749 ave 136749 max 136749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136749 Ave neighs/atom = 1178.87 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 : 906699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906699 -13.728511 -13.728511 0.65843146 -0.19940327 0.0092692415 2.1654284 -13.728511 0 906700 -13.728511 -13.728511 -0.39301391 -0.51293803 -0.4468995 -0.21920419 -13.728511 0 906800 -13.728513 -13.728513 -0.0049524099 -0.0024726047 -0.0040425815 -0.0083420435 -13.728513 0 906900 -13.728513 -13.728513 -0.00014100446 -0.00017731072 -0.00023299563 -1.2707016e-05 -13.728513 0 907000 -13.728513 -13.728513 -2.5803642e-06 -1.1217611e-07 -8.6337768e-06 1.0048603e-06 -13.728513 0 907100 -13.728513 -13.728513 6.5086074e-07 -2.8185762e-07 3.6538069e-06 -1.4193671e-06 -13.728513 0 907200 -13.728513 -13.728513 -3.3143024e-08 3.4501583e-07 -2.5222078e-07 -1.9222412e-07 -13.728513 0 907300 -13.728513 -13.728513 -6.807281e-08 -1.2796449e-08 -1.2724221e-07 -6.4179772e-08 -13.728513 0 907400 -13.728513 -13.728513 -2.7149302e-07 -4.050524e-07 -1.5417363e-07 -2.5525303e-07 -13.728513 0 907405 -13.728513 -13.728513 -5.8828622e-10 9.6311692e-10 1.5552171e-09 -4.2831926e-09 -13.728513 0 Loop time of 14.1205 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7285107395 -13.7285130965 -13.7285130965 Force two-norm initial, final = 0.00718408 2.32269e-10 Force max component initial, final = 0.00703677 4.57419e-11 Final line search alpha, max atom move = 0.5 2.28709e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.836 | 13.836 | 13.836 | 0.0 | 97.99 Neigh | 0.005327 | 0.005327 | 0.005327 | 0.0 | 0.04 Comm | 0.072143 | 0.072143 | 0.072143 | 0.0 | 0.51 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.01 Other | | 0.2056 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136703 ave 136703 max 136703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136703 Ave neighs/atom = 1178.47 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907405 -13.729058 -13.729058 -0.94367731 0.2711376 -0.015780228 -3.0863893 -13.729058 0 907500 -13.729063 -13.729063 -0.006546761 -0.038680282 -0.011290073 0.030330072 -13.729063 0 907600 -13.729063 -13.729063 -0.0020816376 -0.0077259542 0.01391567 -0.012434629 -13.729063 0 907700 -13.729063 -13.729063 0.023778586 0.01167372 0.026835162 0.032826875 -13.729063 0 907800 -13.729063 -13.729063 0.0020113544 -0.0063380247 0.0029193961 0.0094526917 -13.729063 0 907900 -13.729063 -13.729063 0.00037450752 -0.00073810269 -0.0028754527 0.0047370779 -13.729063 0 908000 -13.729063 -13.729063 -0.00022195664 -0.00045164984 -0.0010061271 0.00079190707 -13.729063 0 908100 -13.729063 -13.729063 -4.3189742e-05 -0.00012031841 -2.546537e-05 1.6214557e-05 -13.729063 0 908111 -13.729063 -13.729063 8.950137e-09 1.043863e-07 -6.5738231e-08 -1.1797659e-08 -13.729063 0 Loop time of 14.255 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7290580737 -13.7290629478 -13.7290629478 Force two-norm initial, final = 0.0102358 7.62553e-08 Force max component initial, final = 0.0100298 2.02788e-08 Final line search alpha, max atom move = 0.5 1.01394e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.97 | 13.97 | 13.97 | 0.0 | 98.00 Neigh | 0.003803 | 0.003803 | 0.003803 | 0.0 | 0.03 Comm | 0.07234 | 0.07234 | 0.07234 | 0.0 | 0.51 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.01 Other | | 0.208 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136703 ave 136703 max 136703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136703 Ave neighs/atom = 1178.47 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908111 -13.730518 -13.730518 -2.4902482 0.78508419 -0.093448326 -8.1623804 -13.730518 0 908200 -13.730552 -13.730552 0.21365475 0.18830401 0.27726635 0.17539389 -13.730552 0 908300 -13.730553 -13.730553 0.078416114 -0.046955548 0.11828061 0.16392328 -13.730553 0 908400 -13.730553 -13.730553 0.042242851 0.063665756 0.01262889 0.050433907 -13.730553 0 908500 -13.730553 -13.730553 0.0031984851 0.0031526955 0.0002487336 0.0061940263 -13.730553 0 908600 -13.730553 -13.730553 -0.00057183317 0.0016047191 -0.0021209377 -0.0011992809 -13.730553 0 908673 -13.730553 -13.730553 9.9539191e-05 4.2429441e-05 -0.00014951874 0.00040570687 -13.730553 0 Loop time of 11.1299 on 1 procs for 562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7305182027 -13.7305533056 -13.7305533056 Force two-norm initial, final = 0.0270963 1.45856e-06 Force max component initial, final = 0.0265241 1.31836e-06 Final line search alpha, max atom move = 1 1.31836e-06 Iterations, force evaluations = 562 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.902 | 10.902 | 10.902 | 0.0 | 97.96 Neigh | 0.0091248 | 0.0091248 | 0.0091248 | 0.0 | 0.08 Comm | 0.056637 | 0.056637 | 0.056637 | 0.0 | 0.51 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.01 Other | | 0.1608 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136679 ave 136679 max 136679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136679 Ave neighs/atom = 1178.27 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908673 -13.732915 -13.732915 -4.0946322 1.0961954 -0.11128301 -13.268809 -13.732915 0 908700 -13.733 -13.733 0.4818563 0.59329001 0.29399825 0.55828064 -13.733 0 908800 -13.733008 -13.733008 0.28911805 0.62638221 0.24097042 1.5267283e-06 -13.733008 0 908900 -13.733008 -13.733008 0.00076579934 0.013647854 -0.062210491 0.050860035 -13.733008 0 909000 -13.733008 -13.733008 -0.05683514 -0.057915231 -0.015870342 -0.096719847 -13.733008 0 909100 -13.733009 -13.733009 -0.011219961 -0.019345805 0.017438938 -0.031753014 -13.733009 0 909200 -13.733009 -13.733009 0.00035567541 0.0022723948 0.00056646799 -0.0017718365 -13.733009 0 909300 -13.733009 -13.733009 1.9090681e-05 7.0402645e-05 -1.1871902e-05 -1.2586994e-06 -13.733009 0 909400 -13.733009 -13.733009 2.4832981e-06 5.2109156e-08 3.8801671e-06 3.517618e-06 -13.733009 0 909412 -13.733009 -13.733009 2.0305744e-06 2.5111777e-06 1.6832716e-06 1.897274e-06 -13.733009 0 Loop time of 14.6443 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.732915035 -13.7330085034 -13.7330085034 Force two-norm initial, final = 0.0439835 2.13742e-08 Force max component initial, final = 0.0431129 8.15769e-09 Final line search alpha, max atom move = 0.5 4.07885e-09 Iterations, force evaluations = 739 1475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.338 | 14.338 | 14.338 | 0.0 | 97.91 Neigh | 0.01882 | 0.01882 | 0.01882 | 0.0 | 0.13 Comm | 0.074801 | 0.074801 | 0.074801 | 0.0 | 0.51 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.01 Other | | 0.2117 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136695 ave 136695 max 136695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136695 Ave neighs/atom = 1178.41 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 : 909412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909412 -13.736288 -13.736288 -5.6085132 1.4895594 -0.10775253 -18.207346 -13.736288 0 909500 -13.736467 -13.736467 -0.4204855 -1.1290171 0.11124347 -0.24368284 -13.736467 0 909600 -13.736468 -13.736468 -0.0069810288 -0.057644838 0.029767346 0.0069344049 -13.736468 0 909700 -13.736468 -13.736468 0.041773648 0.09966087 -0.070679208 0.096339283 -13.736468 0 909800 -13.736468 -13.736468 0.022973408 0.036014769 0.0044938464 0.028411608 -13.736468 0 909900 -13.736468 -13.736468 -0.00066285024 -0.00020423155 0.00090624901 -0.0026905682 -13.736468 0 910000 -13.736468 -13.736468 -0.0011069555 -0.0012254221 -0.0018745768 -0.0002208677 -13.736468 0 910100 -13.736468 -13.736468 3.6578812e-05 0.00059790437 0.00057516478 -0.0010633327 -13.736468 0 910135 -13.736468 -13.736468 -4.6110797e-05 -8.462539e-05 -1.0773257e-05 -4.2933745e-05 -13.736468 0 Loop time of 14.5333 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7362878824 -13.7364679648 -13.7364679648 Force two-norm initial, final = 0.0603498 4.02465e-07 Force max component initial, final = 0.0591483 2.74838e-07 Final line search alpha, max atom move = 0.5 1.37419e-07 Iterations, force evaluations = 723 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.183 | 14.183 | 14.183 | 0.0 | 97.59 Neigh | 0.060951 | 0.060951 | 0.060951 | 0.0 | 0.42 Comm | 0.077915 | 0.077915 | 0.077915 | 0.0 | 0.54 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.01 Other | | 0.2102 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136775 ave 136775 max 136775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136775 Ave neighs/atom = 1179.09 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 : 910135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910135 -13.740687 -13.740687 -7.1951867 1.6658439 -0.12907705 -23.122327 -13.740687 0 910200 -13.740972 -13.740972 -0.22741473 -0.57372756 -0.14595992 0.037443301 -13.740972 0 910300 -13.740983 -13.740983 0.077266309 -0.028340802 0.30299307 -0.042853346 -13.740983 0 910400 -13.740983 -13.740983 0.039080361 0.022185896 0.049392419 0.045662767 -13.740983 0 910500 -13.740983 -13.740983 0.0045780948 -0.038705388 0.068432414 -0.015992742 -13.740983 0 910600 -13.740983 -13.740983 -0.016843839 -0.010043555 -0.024196365 -0.016291595 -13.740983 0 910700 -13.740983 -13.740983 -0.0002253526 -9.9968063e-05 -0.0002330111 -0.00034307863 -13.740983 0 910800 -13.740983 -13.740983 -2.2312805e-05 0.00013568772 -2.789156e-05 -0.00017473457 -13.740983 0 910900 -13.740983 -13.740983 -8.7763676e-05 -0.00010254917 -0.00017130199 1.0560134e-05 -13.740983 0 911000 -13.740983 -13.740983 -1.2831556e-06 -2.8144765e-06 -2.0513517e-06 1.0163614e-06 -13.740983 0 911100 -13.740983 -13.740983 1.9966461e-08 -1.3728347e-08 -7.8566498e-09 8.1484379e-08 -13.740983 0 911200 -13.740983 -13.740983 3.2423999e-09 -3.4825622e-09 -2.6641271e-08 3.9851033e-08 -13.740983 0 911210 -13.740983 -13.740983 -4.1533302e-10 -9.188842e-10 -1.5158772e-10 -1.7552713e-10 -13.740983 0 Loop time of 21.3325 on 1 procs for 1075 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7406869868 -13.7409834741 -13.7409834741 Force two-norm initial, final = 0.0765804 1.13131e-11 Force max component initial, final = 0.0750961 2.98327e-12 Final line search alpha, max atom move = 0.5 1.49164e-12 Iterations, force evaluations = 1075 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.858 | 20.858 | 20.858 | 0.0 | 97.78 Neigh | 0.055331 | 0.055331 | 0.055331 | 0.0 | 0.26 Comm | 0.11002 | 0.11002 | 0.11002 | 0.0 | 0.52 Output | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.00 Modify | 0.0014541 | 0.0014541 | 0.0014541 | 0.0 | 0.01 Other | | 0.3072 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136759 ave 136759 max 136759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136759 Ave neighs/atom = 1178.96 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 : 911210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911210 -13.746173 -13.746173 -8.7759724 1.7453143 -0.10114375 -27.972088 -13.746173 0 911300 -13.746606 -13.746606 0.48870802 0.15178185 0.82231118 0.49203102 -13.746606 0 911400 -13.746616 -13.746616 0.055596446 0.70762556 -0.30390452 -0.2369317 -13.746616 0 911500 -13.746616 -13.746616 -0.0036482891 -0.0072307166 -0.01905678 0.015342629 -13.746616 0 911600 -13.746616 -13.746616 7.420336e-05 -7.5485205e-05 -7.9732466e-05 0.00037782775 -13.746616 0 911700 -13.746616 -13.746616 -0.00032706282 -9.8840452e-05 -0.00018831188 -0.00069403614 -13.746616 0 911800 -13.746616 -13.746616 1.1893412e-05 8.2765922e-06 1.0172061e-05 1.7231584e-05 -13.746616 0 911900 -13.746616 -13.746616 -1.8524692e-07 -2.2247773e-07 -2.8452259e-07 -4.8740437e-08 -13.746616 0 911972 -13.746616 -13.746616 -3.25779e-08 -1.662906e-08 -8.6045681e-09 -7.2500073e-08 -13.746616 0 Loop time of 15.3465 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 = -13.7461727606 -13.7466160857 -13.7466160857 Force two-norm initial, final = 0.0925768 2.65206e-10 Force max component initial, final = 0.0908175 2.35387e-10 Final line search alpha, max atom move = 1 2.35387e-10 Iterations, force evaluations = 762 1521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.958 | 14.958 | 14.958 | 0.0 | 97.47 Neigh | 0.082006 | 0.082006 | 0.082006 | 0.0 | 0.53 Comm | 0.082375 | 0.082375 | 0.082375 | 0.0 | 0.54 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.01 Other | | 0.2226 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136795 ave 136795 max 136795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136795 Ave neighs/atom = 1179.27 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 : 911972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911972 -13.752809 -13.752809 -10.45789 1.5290448 -0.11192545 -32.79079 -13.752809 0 912000 -13.753375 -13.753375 0.46299567 0.49533534 -0.014862802 0.90851447 -13.753375 0 912100 -13.753429 -13.753429 0.066827941 -0.15136254 -0.20746898 0.55931534 -13.753429 0 912200 -13.75343 -13.75343 0.041360051 0.20876598 -0.046085928 -0.038599897 -13.75343 0 912300 -13.75343 -13.75343 0.015805755 0.040713658 0.096122534 -0.089418926 -13.75343 0 912400 -13.75343 -13.75343 -0.038183303 0.0048804593 -0.058518161 -0.060912207 -13.75343 0 912500 -13.75343 -13.75343 -9.7051331e-05 0.0010173629 -0.0015305538 0.00022203682 -13.75343 0 912600 -13.75343 -13.75343 0.0020288421 -0.0053814295 0.0027950531 0.0086729028 -13.75343 0 912700 -13.75343 -13.75343 -9.5335816e-05 -8.0445736e-05 -0.00017538118 -3.0180537e-05 -13.75343 0 912800 -13.75343 -13.75343 -7.018939e-06 2.2219869e-05 -0.00012261764 7.9340957e-05 -13.75343 0 912900 -13.75343 -13.75343 -1.2743027e-05 7.1725083e-05 -7.4985664e-06 -0.0001024556 -13.75343 0 913000 -13.75343 -13.75343 2.8673553e-05 2.1667327e-06 -2.1607839e-05 0.00010546177 -13.75343 0 913029 -13.75343 -13.75343 9.6849268e-09 3.8408107e-08 -4.6583508e-08 3.7230181e-08 -13.75343 0 Loop time of 21.2094 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7528093715 -13.7534303134 -13.7534303134 Force two-norm initial, final = 0.108418 4.34005e-08 Force max component initial, final = 0.106421 8.53716e-09 Final line search alpha, max atom move = 0.5 4.26858e-09 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.705 | 20.705 | 20.705 | 0.0 | 97.62 Neigh | 0.08321 | 0.08321 | 0.08321 | 0.0 | 0.39 Comm | 0.1125 | 0.1125 | 0.1125 | 0.0 | 0.53 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.0015225 | 0.0015225 | 0.0015225 | 0.0 | 0.01 Other | | 0.3067 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136867 ave 136867 max 136867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136867 Ave neighs/atom = 1179.89 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913029 -13.76065 -13.76065 -11.989538 1.2779045 0.027355644 -37.273874 -13.76065 0 913100 -13.761458 -13.761458 1.2125126 1.4231824 1.6599342 0.55442122 -13.761458 0 913200 -13.761473 -13.761473 -0.11902098 -0.049788972 -0.1746107 -0.13266328 -13.761473 0 913300 -13.761473 -13.761473 -0.061636505 -0.092367934 -0.024055433 -0.068486147 -13.761473 0 913400 -13.761473 -13.761473 0.048469412 0.017648412 -0.015368774 0.1431286 -13.761473 0 913500 -13.761473 -13.761473 -0.0097381993 0.024532209 -0.0078999811 -0.045846826 -13.761473 0 913600 -13.761473 -13.761473 -0.00011785917 -0.00024081474 -0.0056735964 0.0055608336 -13.761473 0 913700 -13.761473 -13.761473 0.00030233699 0.00078539495 0.00070389645 -0.00058228041 -13.761473 0 913800 -13.761473 -13.761473 -0.00028918991 -1.6856036e-05 -4.8984035e-06 -0.00084581528 -13.761473 0 913900 -13.761473 -13.761473 -2.3902134e-06 7.2547504e-07 1.4230359e-06 -9.3191511e-06 -13.761473 0 914000 -13.761473 -13.761473 -1.9762027e-07 7.3980003e-07 7.6630806e-07 -2.0989689e-06 -13.761473 0 914100 -13.761473 -13.761473 -3.7075531e-07 -3.7714709e-07 1.0742618e-07 -8.4254501e-07 -13.761473 0 914200 -13.761473 -13.761473 5.2306679e-09 1.4007644e-08 7.8019784e-09 -6.1176189e-09 -13.761473 0 914300 -13.761473 -13.761473 2.6231867e-09 3.5071889e-09 2.4358886e-09 1.9264827e-09 -13.761473 0 914355 -13.761473 -13.761473 1.2340001e-10 5.252579e-11 1.0214974e-10 2.155245e-10 -13.761473 0 Loop time of 26.5437 on 1 procs for 1326 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7606499025 -13.7614731538 -13.7614731538 Force two-norm initial, final = 0.123177 9.04866e-13 Force max component initial, final = 0.120914 6.99156e-13 Final line search alpha, max atom move = 1 6.99156e-13 Iterations, force evaluations = 1326 2645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.929 | 25.929 | 25.929 | 0.0 | 97.68 Neigh | 0.085836 | 0.085836 | 0.085836 | 0.0 | 0.32 Comm | 0.13995 | 0.13995 | 0.13995 | 0.0 | 0.53 Output | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.00 Modify | 0.0017898 | 0.0017898 | 0.0017898 | 0.0 | 0.01 Other | | 0.3869 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136913 ave 136913 max 136913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136913 Ave neighs/atom = 1180.28 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 : 914355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914355 -13.769707 -13.769707 -13.507699 0.65233897 0.21917244 -41.394607 -13.769707 0 914400 -13.770691 -13.770691 1.2703297 1.0168077 1.8769071 0.91727431 -13.770691 0 914500 -13.770746 -13.770746 0.041594322 -0.048366348 0.18461331 -0.011463997 -13.770746 0 914600 -13.770746 -13.770746 -0.10505229 -0.12085183 -0.02922371 -0.16508133 -13.770746 0 914700 -13.770746 -13.770746 0.023272363 0.076623636 0.080163754 -0.086970301 -13.770746 0 914800 -13.770747 -13.770747 0.00034822016 0.0023951402 0.00192266 -0.0032731397 -13.770747 0 914900 -13.770747 -13.770747 -0.00010582372 -1.0521701e-05 -0.00013494121 -0.00017200825 -13.770747 0 915000 -13.770747 -13.770747 -2.5357195e-06 -1.7497366e-06 -1.5652341e-05 9.7949188e-06 -13.770747 0 915061 -13.770747 -13.770747 -6.2189575e-10 -1.1983025e-08 1.9713542e-08 -9.5962045e-09 -13.770747 0 Loop time of 14.261 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7697068068 -13.7707467266 -13.7707467266 Force two-norm initial, final = 0.136726 1.33842e-09 Force max component initial, final = 0.134211 2.84142e-10 Final line search alpha, max atom move = 0.5 1.42071e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.878 | 13.878 | 13.878 | 0.0 | 97.31 Neigh | 0.096951 | 0.096951 | 0.096951 | 0.0 | 0.68 Comm | 0.077935 | 0.077935 | 0.077935 | 0.0 | 0.55 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.01 Other | | 0.2074 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137024 ave 137024 max 137024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137024 Ave neighs/atom = 1181.24 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915061 -13.779914 -13.779914 -14.79147 -0.33441992 0.60468985 -44.64468 -13.779914 0 915100 -13.781093 -13.781093 -2.8410276 -4.8006499 -0.74400189 -2.9784311 -13.781093 0 915200 -13.781159 -13.781159 -0.028078473 -0.06929266 0.054858567 -0.069801325 -13.781159 0 915300 -13.78116 -13.78116 0.028746371 0.031419432 0.018946909 0.035872771 -13.78116 0 915400 -13.78116 -13.78116 -0.0025010221 0.00071501062 0.0070272825 -0.015245359 -13.78116 0 915490 -13.78116 -13.78116 -0.00066705073 0.00033018217 0.0010051617 -0.003336496 -13.78116 0 Loop time of 8.50568 on 1 procs for 429 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7799144429 -13.7811598417 -13.7811598417 Force two-norm initial, final = 0.147466 1.13659e-05 Force max component initial, final = 0.144665 1.08119e-05 Final line search alpha, max atom move = 1 1.08119e-05 Iterations, force evaluations = 429 855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2397 | 8.2397 | 8.2397 | 0.0 | 96.87 Neigh | 0.094508 | 0.094508 | 0.094508 | 0.0 | 1.11 Comm | 0.048439 | 0.048439 | 0.048439 | 0.0 | 0.57 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.01 Other | | 0.1223 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137110 ave 137110 max 137110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137110 Ave neighs/atom = 1181.98 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915490 -13.791054 -13.791054 -15.750306 -1.7781317 1.2100919 -46.682877 -13.791054 0 915500 -13.792171 -13.792171 -5.8694198 -6.1163853 -5.6985067 -5.7933675 -13.792171 0 915600 -13.792445 -13.792445 1.2214611 0.3253919 2.7457209 0.59327062 -13.792445 0 915700 -13.792449 -13.792449 0.010540437 0.0050597348 0.030397588 -0.0038360118 -13.792449 0 915800 -13.792449 -13.792449 -0.020307766 -0.014285597 -0.030166341 -0.016471362 -13.792449 0 915900 -13.792449 -13.792449 -0.01949704 -0.032621074 -0.058308164 0.032438118 -13.792449 0 916000 -13.792449 -13.792449 -0.0004248606 -9.0348689e-05 0.00015925795 -0.0013434911 -13.792449 0 916100 -13.792449 -13.792449 0.0023754437 0.00051869191 0.0016486122 0.004959027 -13.792449 0 916200 -13.792449 -13.792449 -4.0088462e-05 -4.4795233e-05 -3.5493541e-05 -3.9976612e-05 -13.792449 0 916300 -13.792449 -13.792449 -2.3839208e-05 -8.7652065e-05 -0.00010215332 0.00011828776 -13.792449 0 916400 -13.792449 -13.792449 2.2019603e-05 6.0441778e-06 -5.1030507e-06 6.5117681e-05 -13.792449 0 916500 -13.792449 -13.792449 4.3624625e-05 4.8644566e-05 4.3855369e-05 3.8373941e-05 -13.792449 0 916544 -13.792449 -13.792449 -1.666516e-05 -1.688178e-05 -1.6642659e-05 -1.6471041e-05 -13.792449 0 Loop time of 20.9412 on 1 procs for 1054 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7910542632 -13.7924490736 -13.7924490736 Force two-norm initial, final = 0.154338 1.46506e-07 Force max component initial, final = 0.151176 5.46279e-08 Final line search alpha, max atom move = 0.5 2.73139e-08 Iterations, force evaluations = 1054 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.431 | 20.431 | 20.431 | 0.0 | 97.56 Neigh | 0.096281 | 0.096281 | 0.096281 | 0.0 | 0.46 Comm | 0.11022 | 0.11022 | 0.11022 | 0.0 | 0.53 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.00 Modify | 0.001462 | 0.001462 | 0.001462 | 0.0 | 0.01 Other | | 0.3017 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137182 ave 137182 max 137182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137182 Ave neighs/atom = 1182.6 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916544 -13.802651 -13.802651 -16.087777 -3.8082598 2.1766014 -46.631672 -13.802651 0 916600 -13.804018 -13.804018 -0.2682547 -0.30953602 -0.25923274 -0.23599533 -13.804018 0 916700 -13.804069 -13.804069 -0.0036773922 0.017276735 -0.035065731 0.0067568195 -13.804069 0 916800 -13.804069 -13.804069 -0.075471946 -0.17070092 -0.040110436 -0.01560448 -13.804069 0 916900 -13.804069 -13.804069 -0.0030272377 -0.088418343 0.050292857 0.029043773 -13.804069 0 917000 -13.804069 -13.804069 -0.0021266044 -0.0011988823 0.00099498258 -0.0061759133 -13.804069 0 917100 -13.804069 -13.804069 -0.00076281186 0.0015607705 0.0010719809 -0.004921187 -13.804069 0 917200 -13.804069 -13.804069 -0.00077274018 0.00248322 -0.0011285502 -0.0036728904 -13.804069 0 917300 -13.804069 -13.804069 9.9082177e-05 -0.00019424867 0.00076266502 -0.00027116982 -13.804069 0 917400 -13.804069 -13.804069 -0.00038749991 -0.00053652391 -0.00077242818 0.00014645238 -13.804069 0 917500 -13.804069 -13.804069 1.7826902e-05 5.9838943e-06 2.5950514e-05 2.1546298e-05 -13.804069 0 917600 -13.804069 -13.804069 1.4469744e-10 6.32373e-08 -6.2330853e-08 -4.7235489e-10 -13.804069 0 917601 -13.804069 -13.804069 1.4469744e-10 6.32373e-08 -6.2330853e-08 -4.7235489e-10 -13.804069 0 Loop time of 21.0774 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8026513534 -13.8040692142 -13.8040692142 Force two-norm initial, final = 0.154664 3.30773e-09 Force max component initial, final = 0.150914 7.76784e-10 Final line search alpha, max atom move = 0.5 3.88392e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.561 | 20.561 | 20.561 | 0.0 | 97.55 Neigh | 0.10196 | 0.10196 | 0.10196 | 0.0 | 0.48 Comm | 0.11056 | 0.11056 | 0.11056 | 0.0 | 0.52 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.00 Modify | 0.0014107 | 0.0014107 | 0.0014107 | 0.0 | 0.01 Other | | 0.3018 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137366 ave 137366 max 137366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137366 Ave neighs/atom = 1184.19 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917601 -13.813858 -13.813858 -15.164107 -6.0157845 3.6833786 -43.159914 -13.813858 0 917700 -13.815068 -13.815068 -0.69955783 -0.24418835 -0.30461709 -1.549868 -13.815068 0 917800 -13.81508 -13.81508 0.021995486 -0.36793738 0.36758489 0.066338956 -13.81508 0 917900 -13.815084 -13.815084 0.4738687 0.75795686 0.10755355 0.5560957 -13.815084 0 918000 -13.815094 -13.815094 -0.018170336 -0.065095935 0.11162139 -0.10103646 -13.815094 0 918100 -13.815094 -13.815094 -0.072053215 0.058685841 -0.17644817 -0.098397322 -13.815094 0 918200 -13.815094 -13.815094 0.087864293 0.10979624 0.038687322 0.11510932 -13.815094 0 918300 -13.815094 -13.815094 -0.0038757614 -0.068870855 0.014730204 0.042513366 -13.815094 0 918400 -13.815095 -13.815095 -0.006801805 0.0049083378 0.0030484062 -0.028362159 -13.815095 0 918500 -13.815095 -13.815095 -0.0011446563 -0.0025336006 -0.0018973286 0.00099696031 -13.815095 0 918600 -13.815095 -13.815095 0.0022739408 0.0022157047 0.0025152183 0.0020908993 -13.815095 0 918664 -13.815095 -13.815095 -1.0420958e-05 -2.3033206e-05 -1.1711837e-05 3.4821705e-06 -13.815095 0 Loop time of 21.2135 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8138581068 -13.8150945361 -13.8150945361 Force two-norm initial, final = 0.144389 9.51372e-07 Force max component initial, final = 0.139592 2.09469e-07 Final line search alpha, max atom move = 0.5 1.04734e-07 Iterations, force evaluations = 1063 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.701 | 20.701 | 20.701 | 0.0 | 97.58 Neigh | 0.095821 | 0.095821 | 0.095821 | 0.0 | 0.45 Comm | 0.111 | 0.111 | 0.111 | 0.0 | 0.52 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.0014725 | 0.0014725 | 0.0014725 | 0.0 | 0.01 Other | | 0.304 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137686 ave 137686 max 137686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137686 Ave neighs/atom = 1186.95 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 : 918664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918664 -13.823418 -13.823418 -12.801001 -8.4604464 5.6954048 -35.637961 -13.823418 0 918700 -13.824189 -13.824189 0.66279127 1.1314049 -0.056665913 0.91363482 -13.824189 0 918800 -13.824261 -13.824261 0.011684299 0.0039210752 -0.021389546 0.052521369 -13.824261 0 918900 -13.824261 -13.824261 0.013368086 0.035602283 -0.021212965 0.025714941 -13.824261 0 919000 -13.824261 -13.824261 -0.00012415364 0.0015412244 -0.0013859889 -0.00052769652 -13.824261 0 919100 -13.824261 -13.824261 -2.7257193e-05 0.00015939496 0.00015237665 -0.00039354319 -13.824261 0 919200 -13.824261 -13.824261 -2.0874185e-05 1.6154064e-05 1.4290151e-05 -9.3066771e-05 -13.824261 0 919300 -13.824261 -13.824261 -7.5294396e-08 -1.0590523e-08 -8.1013521e-09 -2.0719131e-07 -13.824261 0 919386 -13.824261 -13.824261 1.7871702e-10 2.2390129e-09 -7.5719494e-09 5.8690876e-09 -13.824261 0 Loop time of 14.5425 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8234180732 -13.8242612669 -13.8242612669 Force two-norm initial, final = 0.122265 1.04811e-10 Force max component initial, final = 0.1152 2.44624e-11 Final line search alpha, max atom move = 0.5 1.22312e-11 Iterations, force evaluations = 722 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.179 | 14.179 | 14.179 | 0.0 | 97.50 Neigh | 0.075397 | 0.075397 | 0.075397 | 0.0 | 0.52 Comm | 0.077064 | 0.077064 | 0.077064 | 0.0 | 0.53 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.01 Other | | 0.21 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137694 ave 137694 max 137694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137694 Ave neighs/atom = 1187.02 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919386 -13.829945 -13.829945 -8.6628165 -10.517984 8.1652712 -23.635736 -13.829945 0 919400 -13.830249 -13.830249 0.61633856 0.76943164 0.44422601 0.63535805 -13.830249 0 919500 -13.830314 -13.830314 -0.24150186 -0.28348503 -0.54401372 0.10299316 -13.830314 0 919600 -13.830316 -13.830316 0.027022974 -0.075713501 0.04101479 0.11576763 -13.830316 0 919700 -13.830316 -13.830316 0.017354513 0.014752164 0.017808655 0.019502721 -13.830316 0 919800 -13.830316 -13.830316 0.0002506198 0.00085362642 -0.010649099 0.010547332 -13.830316 0 919900 -13.830316 -13.830316 -0.00035601774 -0.00043825032 0.00051465192 -0.0011444548 -13.830316 0 920000 -13.830316 -13.830316 0.00014274294 0.00014248072 7.1739506e-06 0.00027857416 -13.830316 0 920100 -13.830316 -13.830316 -4.1675041e-07 -5.2337842e-07 -7.3843306e-07 1.1560246e-08 -13.830316 0 920200 -13.830316 -13.830316 -2.0758375e-05 -3.2210922e-05 -2.2740674e-05 -7.3235296e-06 -13.830316 0 920300 -13.830316 -13.830316 -1.0289122e-07 -7.9326354e-08 9.2499265e-09 -2.3859722e-07 -13.830316 0 920400 -13.830316 -13.830316 5.4191998e-09 1.1557583e-08 1.3969016e-08 -9.2689997e-09 -13.830316 0 920500 -13.830316 -13.830316 1.9207926e-10 1.9962079e-11 6.0143709e-11 4.9613198e-10 -13.830316 0 920600 -13.830316 -13.830316 1.797408e-10 1.1977507e-09 -3.5517154e-10 -3.0335675e-10 -13.830316 0 920609 -13.830316 -13.830316 3.7824965e-11 7.525759e-11 -4.2340175e-11 8.0557481e-11 -13.830316 0 Loop time of 24.5358 on 1 procs for 1223 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8299452894 -13.8303160067 -13.8303160067 Force two-norm initial, final = 0.0891714 4.84373e-13 Force max component initial, final = 0.0763693 2.60312e-13 Final line search alpha, max atom move = 1 2.60312e-13 Iterations, force evaluations = 1223 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.008 | 24.008 | 24.008 | 0.0 | 97.85 Neigh | 0.043843 | 0.043843 | 0.043843 | 0.0 | 0.18 Comm | 0.12641 | 0.12641 | 0.12641 | 0.0 | 0.52 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.00 Modify | 0.0017102 | 0.0017102 | 0.0017102 | 0.0 | 0.01 Other | | 0.355 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137737 ave 137737 max 137737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137737 Ave neighs/atom = 1187.39 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 : 920609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920609 -13.832558 -13.832558 -3.3973969 -11.614025 10.546413 -9.1245785 -13.832558 0 920700 -13.832619 -13.832619 0.052887166 -0.070704635 -0.06396107 0.2933272 -13.832619 0 920800 -13.83262 -13.83262 0.037069722 0.034524944 -0.041991316 0.11867554 -13.83262 0 920900 -13.83262 -13.83262 0.015400692 0.076070216 -0.040001076 0.010132935 -13.83262 0 921000 -13.83262 -13.83262 -0.0084999128 -0.0093647049 -0.010023106 -0.0061119274 -13.83262 0 921100 -13.83262 -13.83262 0.00012634276 0.00063375875 0.00047667848 -0.00073140894 -13.83262 0 921200 -13.83262 -13.83262 0.0023447199 0.0021701393 0.002068473 0.0027955474 -13.83262 0 921300 -13.83262 -13.83262 -1.4407627e-06 -2.2806999e-05 -1.6034996e-05 3.4519707e-05 -13.83262 0 921364 -13.83262 -13.83262 1.9009719e-11 -1.9067059e-08 3.0054995e-08 -1.0930907e-08 -13.83262 0 Loop time of 15.2511 on 1 procs for 755 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8325581807 -13.8326199643 -13.8326199643 Force two-norm initial, final = 0.0589697 1.11772e-09 Force max component initial, final = 0.0375157 2.67914e-10 Final line search alpha, max atom move = 0.5 1.33957e-10 Iterations, force evaluations = 755 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.933 | 14.933 | 14.933 | 0.0 | 97.92 Neigh | 0.017965 | 0.017965 | 0.017965 | 0.0 | 0.12 Comm | 0.077559 | 0.077559 | 0.077559 | 0.0 | 0.51 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.01 Other | | 0.2209 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137841 ave 137841 max 137841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137841 Ave neighs/atom = 1188.28 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 : 921364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921364 -13.831493 -13.831493 1.698832 -11.558861 12.050774 4.6045829 -13.831493 0 921400 -13.831515 -13.831515 -0.14753108 -0.33470349 -0.03997062 -0.067919125 -13.831515 0 921500 -13.831516 -13.831516 0.043753168 -0.067231878 0.27345476 -0.07496338 -13.831516 0 921600 -13.831516 -13.831516 -0.067068889 -0.045934032 -0.065842868 -0.089429766 -13.831516 0 921700 -13.831516 -13.831516 0.036169257 0.0066143301 0.050141622 0.051751819 -13.831516 0 921800 -13.831516 -13.831516 0.0091494744 0.0079653032 0.0078209083 0.011662212 -13.831516 0 921900 -13.831516 -13.831516 0.0011804569 0.0013345594 0.001468579 0.0007382324 -13.831516 0 922000 -13.831516 -13.831516 9.8602936e-06 0.00010663023 1.7154089e-05 -9.4203438e-05 -13.831516 0 922075 -13.831516 -13.831516 1.904701e-08 -5.2764826e-06 3.5830623e-06 1.7505613e-06 -13.831516 0 Loop time of 14.4496 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8314930815 -13.8315160158 -13.8315160158 Force two-norm initial, final = 0.056039 2.32647e-08 Force max component initial, final = 0.0389225 1.70479e-08 Final line search alpha, max atom move = 0.5 8.52395e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.153 | 14.153 | 14.153 | 0.0 | 97.95 Neigh | 0.013877 | 0.013877 | 0.013877 | 0.0 | 0.10 Comm | 0.073223 | 0.073223 | 0.073223 | 0.0 | 0.51 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.01 Other | | 0.2085 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137761 ave 137761 max 137761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137761 Ave neighs/atom = 1187.59 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 : 922075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922075 -13.827938 -13.827938 5.4212432 -10.572005 12.352444 14.48329 -13.827938 0 922100 -13.828055 -13.828055 -0.41656369 -0.39571586 1.1672407 -2.0212159 -13.828055 0 922200 -13.82807 -13.82807 0.0033380638 0.085621022 -0.052360345 -0.023246485 -13.82807 0 922300 -13.82807 -13.82807 0.058799302 0.10328986 0.089797096 -0.016689046 -13.82807 0 922400 -13.82807 -13.82807 0.0034035114 -0.0042050608 0.010691016 0.0037245793 -13.82807 0 922500 -13.82807 -13.82807 0.0011758971 0.0028688259 0.0008845508 -0.00022568534 -13.82807 0 922582 -13.82807 -13.82807 4.3532799e-05 -0.00032625647 -0.00066287687 0.0011197317 -13.82807 0 Loop time of 10.0597 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 = -13.8279382612 -13.8280701274 -13.8280701274 Force two-norm initial, final = 0.071062 5.37629e-06 Force max component initial, final = 0.0467815 3.61659e-06 Final line search alpha, max atom move = 1 3.61659e-06 Iterations, force evaluations = 507 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8432 | 9.8432 | 9.8432 | 0.0 | 97.85 Neigh | 0.018367 | 0.018367 | 0.018367 | 0.0 | 0.18 Comm | 0.051848 | 0.051848 | 0.051848 | 0.0 | 0.52 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.01 Other | | 0.1454 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137737 ave 137737 max 137737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137737 Ave neighs/atom = 1187.39 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 : 922582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922582 -13.823271 -13.823271 7.3823383 -8.9477423 11.530701 19.564056 -13.823271 0 922600 -13.823458 -13.823458 2.136243 -1.0940827 3.6082905 3.8945211 -13.823458 0 922700 -13.823494 -13.823494 -0.22248965 0.51829212 -0.80520644 -0.38055462 -13.823494 0 922800 -13.823496 -13.823496 -0.028535892 -0.058161255 -0.013891718 -0.013554703 -13.823496 0 922900 -13.823496 -13.823496 -0.00052688239 -0.046153555 0.0094468006 0.035126108 -13.823496 0 923000 -13.823496 -13.823496 0.00037826224 0.0013680409 -0.00056680319 0.00033354897 -13.823496 0 923100 -13.823496 -13.823496 -0.00012810907 -0.00027829009 -4.7305176e-05 -5.8731942e-05 -13.823496 0 923200 -13.823496 -13.823496 1.0392791e-05 6.6754457e-06 1.4601972e-05 9.9009539e-06 -13.823496 0 923300 -13.823496 -13.823496 -6.669313e-07 -6.4157894e-07 -6.228329e-07 -7.3638207e-07 -13.823496 0 923400 -13.823496 -13.823496 1.6167292e-09 5.3540261e-09 3.5293189e-09 -4.0331575e-09 -13.823496 0 923412 -13.823496 -13.823496 8.6744215e-10 -3.3871658e-11 -5.3486332e-10 3.1710614e-09 -13.823496 0 Loop time of 16.4097 on 1 procs for 830 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8232710694 -13.8234956916 -13.8234956916 Force two-norm initial, final = 0.0800215 1.62418e-11 Force max component initial, final = 0.0632023 1.02436e-11 Final line search alpha, max atom move = 1 1.02436e-11 Iterations, force evaluations = 830 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.05 | 16.05 | 16.05 | 0.0 | 97.81 Neigh | 0.039312 | 0.039312 | 0.039312 | 0.0 | 0.24 Comm | 0.084009 | 0.084009 | 0.084009 | 0.0 | 0.51 Output | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.00 Modify | 0.0011015 | 0.0011015 | 0.0011015 | 0.0 | 0.01 Other | | 0.2345 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137641 ave 137641 max 137641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137641 Ave neighs/atom = 1186.56 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 : 923412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923412 -13.818527 -13.818527 7.7136365 -7.2861008 9.9523914 20.474619 -13.818527 0 923500 -13.818761 -13.818761 -0.059744966 -0.24869859 0.44354391 -0.37408021 -13.818761 0 923600 -13.818764 -13.818764 -0.028945743 -0.096678492 -0.084671249 0.094512512 -13.818764 0 923700 -13.818765 -13.818765 0.035299907 0.092490407 -0.052984833 0.066394148 -13.818765 0 923800 -13.818766 -13.818766 -0.00080223636 0.013976067 -0.10407659 0.087693813 -13.818766 0 923900 -13.818766 -13.818766 0.00047700973 0.00068367529 0.00035398025 0.00039337366 -13.818766 0 924000 -13.818766 -13.818766 -8.9151767e-05 -0.00034795252 0.00015085532 -7.0358105e-05 -13.818766 0 924100 -13.818766 -13.818766 1.7623677e-06 7.3519431e-06 -8.985832e-06 6.9209919e-06 -13.818766 0 924118 -13.818766 -13.818766 6.5826227e-10 1.6262234e-08 -8.7368745e-09 -5.5505729e-09 -13.818766 0 Loop time of 14.1909 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8185268458 -13.8187655665 -13.8187655665 Force two-norm initial, final = 0.0785184 1.70411e-09 Force max component initial, final = 0.066158 4.39643e-10 Final line search alpha, max atom move = 0.5 2.19821e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.875 | 13.875 | 13.875 | 0.0 | 97.77 Neigh | 0.039033 | 0.039033 | 0.039033 | 0.0 | 0.28 Comm | 0.073127 | 0.073127 | 0.073127 | 0.0 | 0.52 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.01 Other | | 0.203 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137537 ave 137537 max 137537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137537 Ave neighs/atom = 1185.66 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 : 924118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924118 -13.814335 -13.814335 6.954428 -5.5790138 7.9986209 18.443677 -13.814335 0 924200 -13.814524 -13.814524 -0.23962467 0.87677042 0.55801996 -2.1536644 -13.814524 0 924300 -13.814526 -13.814526 -0.018203998 0.044083302 0.038674049 -0.13736934 -13.814526 0 924400 -13.814526 -13.814526 -0.043322906 -0.0037109698 -0.015706284 -0.11055146 -13.814526 0 924500 -13.814527 -13.814527 0.01087068 0.017452677 0.014438889 0.00072047233 -13.814527 0 924600 -13.814527 -13.814527 -0.0026237403 -0.003069187 -0.0026663911 -0.0021356427 -13.814527 0 924700 -13.814527 -13.814527 0.0002473772 0.00023601018 0.00021149051 0.00029463091 -13.814527 0 924800 -13.814527 -13.814527 -1.4864036e-05 -1.4038886e-05 -1.3405871e-05 -1.714735e-05 -13.814527 0 924824 -13.814527 -13.814527 4.8442442e-08 -3.7691102e-06 4.0371845e-06 -1.2274699e-07 -13.814527 0 Loop time of 14.0849 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8143349383 -13.8145265622 -13.8145265622 Force two-norm initial, final = 0.0686035 3.42209e-08 Force max component initial, final = 0.0596091 1.30499e-08 Final line search alpha, max atom move = 0.5 6.52496e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.774 | 13.774 | 13.774 | 0.0 | 97.79 Neigh | 0.033837 | 0.033837 | 0.033837 | 0.0 | 0.24 Comm | 0.072377 | 0.072377 | 0.072377 | 0.0 | 0.51 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.01 Other | | 0.2034 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137369 ave 137369 max 137369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137369 Ave neighs/atom = 1184.22 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 : 924824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924824 -13.811041 -13.811041 5.5398913 -3.9519322 5.930471 14.641135 -13.811041 0 924900 -13.811161 -13.811161 -0.013076337 0.51568524 -0.46774846 -0.087165789 -13.811161 0 925000 -13.811162 -13.811162 -0.01500315 -0.045719893 -0.0015204435 0.0022308872 -13.811162 0 925100 -13.811162 -13.811162 0.0015674341 0.0067898077 -0.0014706781 -0.00061682737 -13.811162 0 925200 -13.811162 -13.811162 0.0011589316 0.0008408291 0.0032227795 -0.00058681372 -13.811162 0 925300 -13.811162 -13.811162 5.4523195e-06 1.4310021e-05 -2.1544622e-06 4.2013995e-06 -13.811162 0 925400 -13.811162 -13.811162 2.4873155e-07 -1.0562785e-07 4.2243356e-07 4.2938895e-07 -13.811162 0 925447 -13.811162 -13.811162 -5.3556529e-08 -1.6159935e-07 3.4229532e-08 -3.3299771e-08 -13.811162 0 Loop time of 12.5368 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8110412086 -13.8111620435 -13.8111620435 Force two-norm initial, final = 0.0535759 8.77229e-10 Force max component initial, final = 0.0473293 5.22512e-10 Final line search alpha, max atom move = 1 5.22512e-10 Iterations, force evaluations = 623 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.267 | 12.267 | 12.267 | 0.0 | 97.85 Neigh | 0.022635 | 0.022635 | 0.022635 | 0.0 | 0.18 Comm | 0.064731 | 0.064731 | 0.064731 | 0.0 | 0.52 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.01 Other | | 0.1815 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137257 ave 137257 max 137257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137257 Ave neighs/atom = 1183.25 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 : 925447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925447 -13.808824 -13.808824 3.7177522 -2.5667235 3.8446602 9.8753199 -13.808824 0 925500 -13.808878 -13.808878 -0.59578175 -0.32308694 -0.8834594 -0.5807989 -13.808878 0 925600 -13.808879 -13.808879 -0.05511511 -0.027419249 -0.035215454 -0.10271063 -13.808879 0 925700 -13.808879 -13.808879 0.014674188 0.027879926 0.003140852 0.013001787 -13.808879 0 925800 -13.808879 -13.808879 0.00069597112 -0.025177071 0.016678035 0.010586949 -13.808879 0 925900 -13.808879 -13.808879 -0.0053528828 -0.007872542 -0.0056510108 -0.0025350956 -13.808879 0 926000 -13.808879 -13.808879 -0.0023481068 -0.0013769892 -0.002100698 -0.0035666333 -13.808879 0 926029 -13.808879 -13.808879 0.0019663465 0.0018209683 0.00055237021 0.0035257012 -13.808879 0 Loop time of 11.7428 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8088235092 -13.8088790487 -13.8088790487 Force two-norm initial, final = 0.0358878 1.30193e-05 Force max component initial, final = 0.0319287 1.1399e-05 Final line search alpha, max atom move = 1 1.1399e-05 Iterations, force evaluations = 582 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.5 | 11.5 | 11.5 | 0.0 | 97.93 Neigh | 0.011418 | 0.011418 | 0.011418 | 0.0 | 0.10 Comm | 0.060436 | 0.060436 | 0.060436 | 0.0 | 0.51 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.01 Other | | 0.1698 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137321 ave 137321 max 137321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137321 Ave neighs/atom = 1183.8 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 : 926029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926029 -13.807767 -13.807767 1.7797821 -1.1800012 1.7928607 4.7264868 -13.807767 0 926100 -13.80778 -13.80778 0.0017197864 0.0028376147 -0.06632781 0.068649555 -13.80778 0 926200 -13.80778 -13.80778 -0.0081704424 0.0079989415 -0.017952236 -0.014558033 -13.80778 0 926300 -13.80778 -13.80778 -0.00052385242 0.0010470036 -0.0016168136 -0.0010017473 -13.80778 0 926393 -13.80778 -13.80778 2.8255133e-06 4.1545904e-06 8.483074e-07 3.4736421e-06 -13.80778 0 Loop time of 7.26582 on 1 procs for 364 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8077668452 -13.8077796933 -13.8077796933 Force two-norm initial, final = 0.017089 1.20708e-07 Force max component initial, final = 0.0152834 1.97792e-08 Final line search alpha, max atom move = 0.5 9.88961e-09 Iterations, force evaluations = 364 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1126 | 7.1126 | 7.1126 | 0.0 | 97.89 Neigh | 0.0092187 | 0.0092187 | 0.0092187 | 0.0 | 0.13 Comm | 0.03752 | 0.03752 | 0.03752 | 0.0 | 0.52 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.01 Other | | 0.1059 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137345 ave 137345 max 137345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137345 Ave neighs/atom = 1184.01 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926393 -13.807904 -13.807904 -0.1696841 0.14299468 -0.14847357 -0.50357341 -13.807904 0 926400 -13.807904 -13.807904 0.045793582 0.038014582 0.037537098 0.061829067 -13.807904 0 926500 -13.807904 -13.807904 -0.001033448 0.00063531939 -0.0014033959 -0.0023322675 -13.807904 0 926600 -13.807904 -13.807904 -8.4403689e-06 -4.5229361e-05 2.3004802e-05 -3.0965476e-06 -13.807904 0 926700 -13.807904 -13.807904 2.9631183e-06 5.7012133e-06 1.8290143e-06 1.3591272e-06 -13.807904 0 926755 -13.807904 -13.807904 1.8824685e-07 1.9530257e-07 1.8889106e-07 1.8054692e-07 -13.807904 0 Loop time of 7.2817 on 1 procs for 362 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8079037893 -13.8079039425 -13.8079039425 Force two-norm initial, final = 0.00179301 3.5216e-09 Force max component initial, final = 0.00162842 6.40705e-10 Final line search alpha, max atom move = 0.5 3.20352e-10 Iterations, force evaluations = 362 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1381 | 7.1381 | 7.1381 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037329 | 0.037329 | 0.037329 | 0.0 | 0.51 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.01 Other | | 0.1056 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137311 ave 137311 max 137311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137311 Ave neighs/atom = 1183.72 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926755 -13.809229 -13.809229 -2.0849117 1.4226412 -2.1014733 -5.575903 -13.809229 0 926800 -13.809246 -13.809246 0.16352279 0.039076422 0.76135154 -0.30985958 -13.809246 0 926900 -13.809247 -13.809247 0.2385727 0.296802 0.28821385 0.13070227 -13.809247 0 927000 -13.809247 -13.809247 0.081968613 0.095688785 0.031319258 0.1188978 -13.809247 0 927100 -13.809247 -13.809247 0.022254633 0.012649422 0.019580455 0.034534023 -13.809247 0 927200 -13.809247 -13.809247 -8.5353563e-05 0.00059241307 0.00056016759 -0.0014086413 -13.809247 0 927300 -13.809247 -13.809247 -0.00040740617 -5.5760372e-05 -0.00011264845 -0.0010538097 -13.809247 0 927400 -13.809247 -13.809247 -5.7430766e-05 -5.7901019e-05 -6.1387097e-05 -5.3004183e-05 -13.809247 0 927461 -13.809247 -13.809247 -2.7389157e-08 1.3654928e-06 -1.5820602e-06 1.344e-07 -13.809247 0 Loop time of 14.2291 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8092286882 -13.8092473756 -13.8092473756 Force two-norm initial, final = 0.0201712 4.603e-08 Force max component initial, final = 0.0180309 9.33476e-09 Final line search alpha, max atom move = 0.5 4.66738e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.938 | 13.938 | 13.938 | 0.0 | 97.95 Neigh | 0.012531 | 0.012531 | 0.012531 | 0.0 | 0.09 Comm | 0.072736 | 0.072736 | 0.072736 | 0.0 | 0.51 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.01 Other | | 0.205 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137391 ave 137391 max 137391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137391 Ave neighs/atom = 1184.41 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 : 927461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927461 -13.811696 -13.811696 -3.8286972 2.8040203 -3.9732003 -10.316912 -13.811696 0 927500 -13.811758 -13.811758 -0.091618903 -0.096605959 -0.072199366 -0.10605139 -13.811758 0 927600 -13.811761 -13.811761 0.020813886 0.09803459 -0.057536104 0.02194317 -13.811761 0 927700 -13.811761 -13.811761 -0.044360415 -0.079889076 -0.012116857 -0.041075314 -13.811761 0 927800 -13.811761 -13.811761 -0.011747905 -0.010508597 -0.019602558 -0.0051325599 -13.811761 0 927900 -13.811761 -13.811761 -0.0028024611 -0.0029309102 -0.00012253045 -0.0053539425 -13.811761 0 928000 -13.811761 -13.811761 -5.6652563e-05 5.3960114e-05 -4.111215e-05 -0.00018280565 -13.811761 0 928100 -13.811761 -13.811761 1.541477e-06 2.1903362e-05 -6.5858825e-06 -1.0693048e-05 -13.811761 0 928167 -13.811761 -13.811761 -1.6785316e-09 4.0466979e-09 -1.0708785e-08 1.6264924e-09 -13.811761 0 Loop time of 14.1512 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8116963477 -13.8117610913 -13.8117610913 Force two-norm initial, final = 0.0375413 2.41961e-09 Force max component initial, final = 0.0333597 4.20099e-10 Final line search alpha, max atom move = 0.5 2.1005e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.849 | 13.849 | 13.849 | 0.0 | 97.87 Neigh | 0.024827 | 0.024827 | 0.024827 | 0.0 | 0.18 Comm | 0.072087 | 0.072087 | 0.072087 | 0.0 | 0.51 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.01 Other | | 0.2039 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137311 ave 137311 max 137311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137311 Ave neighs/atom = 1183.72 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 : 928167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928167 -13.815199 -13.815199 -5.3776417 4.0989708 -5.8101111 -14.421785 -13.815199 0 928200 -13.81532 -13.81532 -0.32073814 -0.35618646 -0.54442918 -0.06159879 -13.81532 0 928300 -13.815327 -13.815327 0.24027814 0.61750361 0.093556539 0.0097742575 -13.815327 0 928400 -13.815328 -13.815328 -0.024154073 0.056916676 -0.039410591 -0.089968304 -13.815328 0 928500 -13.815328 -13.815328 -0.00033965324 -0.0032482514 0.013087997 -0.010858705 -13.815328 0 928600 -13.815328 -13.815328 0.0010933865 -0.00053848215 -4.7791013e-05 0.0038664327 -13.815328 0 928700 -13.815328 -13.815328 0.00092079686 -0.00093999109 3.8388835e-05 0.0036639928 -13.815328 0 928800 -13.815328 -13.815328 0.00028337812 0.00011849805 0.00021025833 0.00052137797 -13.815328 0 928873 -13.815328 -13.815328 2.2878258e-08 -1.4450095e-07 5.2840567e-07 -3.1526994e-07 -13.815328 0 Loop time of 14.0222 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8151990136 -13.8153276791 -13.8153276791 Force two-norm initial, final = 0.0529075 4.46125e-08 Force max component initial, final = 0.0466269 8.17264e-09 Final line search alpha, max atom move = 0.5 4.08632e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.703 | 13.703 | 13.703 | 0.0 | 97.72 Neigh | 0.043209 | 0.043209 | 0.043209 | 0.0 | 0.31 Comm | 0.072632 | 0.072632 | 0.072632 | 0.0 | 0.52 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.00 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.01 Other | | 0.2024 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137303 ave 137303 max 137303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137303 Ave neighs/atom = 1183.65 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 : 928873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928873 -13.819517 -13.819517 -6.5629077 5.4051606 -7.6037688 -17.490115 -13.819517 0 928900 -13.819691 -13.819691 -0.28903852 -0.15228486 -0.3993977 -0.31543298 -13.819691 0 929000 -13.819708 -13.819708 0.12661276 0.078582175 0.16385884 0.13739725 -13.819708 0 929100 -13.819709 -13.819709 0.13844606 0.15541987 0.1753812 0.084537103 -13.819709 0 929200 -13.81971 -13.81971 0.11863414 0.21596352 0.17940144 -0.039462545 -13.81971 0 929300 -13.81971 -13.81971 -0.015553704 -0.0070612849 -0.028375622 -0.011224206 -13.81971 0 929400 -13.81971 -13.81971 0.0004154129 -0.0051325202 0.0025139504 0.0038648085 -13.81971 0 929500 -13.81971 -13.81971 -0.00064823705 -0.0045666741 0.0012098814 0.0014120816 -13.81971 0 929600 -13.81971 -13.81971 -0.00054856674 -0.00097244539 -0.00084118213 0.00016792731 -13.81971 0 929700 -13.81971 -13.81971 1.6156072e-05 1.1965404e-05 1.3324878e-05 2.3177935e-05 -13.81971 0 929800 -13.81971 -13.81971 -3.675857e-06 2.4900373e-06 2.3637081e-06 -1.5881316e-05 -13.81971 0 929900 -13.81971 -13.81971 -5.3483888e-08 -1.0473409e-07 -9.0052547e-08 3.4334967e-08 -13.81971 0 929930 -13.81971 -13.81971 -4.6453748e-10 -9.7909102e-09 9.8394396e-09 -1.4421419e-09 -13.81971 0 Loop time of 21.2787 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8195174462 -13.8197100478 -13.8197100478 Force two-norm initial, final = 0.0651833 1.19604e-10 Force max component initial, final = 0.0565371 3.18014e-11 Final line search alpha, max atom move = 0.5 1.59007e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.812 | 20.812 | 20.812 | 0.0 | 97.81 Neigh | 0.05189 | 0.05189 | 0.05189 | 0.0 | 0.24 Comm | 0.1089 | 0.1089 | 0.1089 | 0.0 | 0.51 Output | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.00 Modify | 0.0014458 | 0.0014458 | 0.0014458 | 0.0 | 0.01 Other | | 0.3042 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137375 ave 137375 max 137375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137375 Ave neighs/atom = 1184.27 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 : 929930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929930 -13.824254 -13.824254 -7.0453956 6.9371421 -9.2787943 -18.794535 -13.824254 0 930000 -13.824477 -13.824477 -0.21128822 -0.72828361 0.35816335 -0.26374439 -13.824477 0 930100 -13.82448 -13.82448 -0.034986292 -0.031761562 -0.16565723 0.092459914 -13.82448 0 930200 -13.82448 -13.82448 0.10138823 0.15333905 0.030129702 0.12069593 -13.82448 0 930300 -13.824481 -13.824481 0.015072669 -0.062154385 0.056762057 0.050610336 -13.824481 0 930400 -13.824481 -13.824481 0.0078692364 -0.035753464 0.022370522 0.036990651 -13.824481 0 930500 -13.824481 -13.824481 -0.00067432779 -0.0071691252 -0.023448847 0.028594989 -13.824481 0 930600 -13.824481 -13.824481 -0.0054366809 0.0060857746 -0.0077036829 -0.014692134 -13.824481 0 930700 -13.824481 -13.824481 0.00010531989 0.0013320932 -0.0002668746 -0.00074925892 -13.824481 0 930800 -13.824481 -13.824481 -3.4895265e-07 -2.0442859e-07 -2.6335351e-06 1.7911058e-06 -13.824481 0 930900 -13.824481 -13.824481 -6.8179893e-07 1.2004285e-06 -4.6241181e-06 1.3782928e-06 -13.824481 0 931000 -13.824481 -13.824481 -8.0412114e-09 -4.1408571e-09 -7.0908417e-09 -1.2891935e-08 -13.824481 0 931052 -13.824481 -13.824481 -8.8056494e-11 4.7132919e-11 -3.8605945e-10 7.4757051e-11 -13.824481 0 Loop time of 22.6924 on 1 procs for 1122 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8242537167 -13.8244808995 -13.8244808995 Force two-norm initial, final = 0.0725172 1.30669e-12 Force max component initial, final = 0.0607407 1.24753e-12 Final line search alpha, max atom move = 1 1.24753e-12 Iterations, force evaluations = 1122 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.195 | 22.195 | 22.195 | 0.0 | 97.81 Neigh | 0.050335 | 0.050335 | 0.050335 | 0.0 | 0.22 Comm | 0.11769 | 0.11769 | 0.11769 | 0.0 | 0.52 Output | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.00 Modify | 0.001574 | 0.001574 | 0.001574 | 0.0 | 0.01 Other | | 0.3278 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137463 ave 137463 max 137463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137463 Ave neighs/atom = 1185.03 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 : 931052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931052 -13.828731 -13.828731 -6.5808478 8.4580806 -10.708227 -17.492397 -13.828731 0 931100 -13.828923 -13.828923 0.29818781 0.40207946 0.32920827 0.16327569 -13.828923 0 931200 -13.828931 -13.828931 0.016651985 0.15056871 0.077524996 -0.17813775 -13.828931 0 931300 -13.828932 -13.828932 -0.075027623 -0.094619324 -0.11133849 -0.019125061 -13.828932 0 931400 -13.828932 -13.828932 0.030031787 0.020763816 0.017820199 0.051511345 -13.828932 0 931500 -13.828932 -13.828932 0.0033758445 -0.044312861 0.010767888 0.043672507 -13.828932 0 931600 -13.828932 -13.828932 -0.0085394636 -0.0089821582 -0.0012709788 -0.015365254 -13.828932 0 931700 -13.828932 -13.828932 -0.00073818983 -0.0012545666 -0.00026009972 -0.00069990314 -13.828932 0 931758 -13.828932 -13.828932 -8.3956498e-07 -6.6186417e-07 1.7431372e-06 -3.5999679e-06 -13.828932 0 Loop time of 14.3133 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8287312204 -13.8289316953 -13.8289316953 Force two-norm initial, final = 0.0726954 3.60416e-07 Force max component initial, final = 0.0565196 7.51396e-08 Final line search alpha, max atom move = 0.5 3.75698e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.979 | 13.979 | 13.979 | 0.0 | 97.66 Neigh | 0.052624 | 0.052624 | 0.052624 | 0.0 | 0.37 Comm | 0.074746 | 0.074746 | 0.074746 | 0.0 | 0.52 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.01 Other | | 0.206 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137543 ave 137543 max 137543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137543 Ave neighs/atom = 1185.72 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 : 931758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931758 -13.831923 -13.831923 -4.6202741 10.078713 -11.628828 -12.310707 -13.831923 0 931800 -13.832018 -13.832018 0.22753712 0.68965907 -0.91549297 0.90844527 -13.832018 0 931900 -13.832025 -13.832025 -0.16936238 -0.4766928 0.036193774 -0.067588119 -13.832025 0 932000 -13.832027 -13.832027 -0.16639497 -0.23111083 -0.0066244648 -0.2614496 -13.832027 0 932100 -13.832027 -13.832027 0.012293839 0.059269114 -0.012714091 -0.0096735048 -13.832027 0 932200 -13.832027 -13.832027 -0.031908803 -0.046066704 0.0039760946 -0.053635798 -13.832027 0 932300 -13.832027 -13.832027 -6.0369369e-06 2.0568003e-05 -3.0767861e-05 -7.9109524e-06 -13.832027 0 932400 -13.832027 -13.832027 5.5335844e-06 1.0758658e-05 -1.7804304e-06 7.6225254e-06 -13.832027 0 932500 -13.832027 -13.832027 -2.0030546e-07 -2.7927176e-07 -4.4125346e-08 -2.7751928e-07 -13.832027 0 932600 -13.832027 -13.832027 -4.172251e-08 -1.0523576e-07 -1.3679107e-08 -6.2526572e-09 -13.832027 0 932700 -13.832027 -13.832027 -8.3122531e-10 -5.595728e-10 -1.0026641e-09 -9.3143897e-10 -13.832027 0 932723 -13.832027 -13.832027 6.7952722e-11 1.0447282e-10 6.2343387e-11 3.7041958e-11 -13.832027 0 Loop time of 19.3781 on 1 procs for 965 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8319230429 -13.8320266843 -13.8320266843 Force two-norm initial, final = 0.064229 6.40201e-13 Force max component initial, final = 0.0397689 3.37356e-13 Final line search alpha, max atom move = 1 3.37356e-13 Iterations, force evaluations = 965 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.968 | 18.968 | 18.968 | 0.0 | 97.88 Neigh | 0.027632 | 0.027632 | 0.027632 | 0.0 | 0.14 Comm | 0.1002 | 0.1002 | 0.1002 | 0.0 | 0.52 Output | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.00 Modify | 0.0013568 | 0.0013568 | 0.0013568 | 0.0 | 0.01 Other | | 0.2809 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137583 ave 137583 max 137583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137583 Ave neighs/atom = 1186.06 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 : 932723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932723 -13.832526 -13.832526 -0.72242485 11.554752 -11.66911 -2.0529162 -13.832526 0 932800 -13.832539 -13.832539 0.010242869 -0.023647502 -0.0018157998 0.056191908 -13.832539 0 932900 -13.832539 -13.832539 0.015367903 0.0078922504 0.018909124 0.019302333 -13.832539 0 933000 -13.832539 -13.832539 0.0059266472 0.014525538 0.010322736 -0.0070683329 -13.832539 0 933087 -13.832539 -13.832539 6.4701168e-06 6.2133046e-07 1.2480661e-05 6.3083592e-06 -13.832539 0 Loop time of 7.3903 on 1 procs for 364 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8325261312 -13.8325388648 -13.8325388648 Force two-norm initial, final = 0.0534749 4.11946e-07 Force max component initial, final = 0.0376909 1.14355e-07 Final line search alpha, max atom move = 0.5 5.71775e-08 Iterations, force evaluations = 364 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2447 | 7.2447 | 7.2447 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03744 | 0.03744 | 0.03744 | 0.0 | 0.51 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.01 Other | | 0.1075 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137581 ave 137581 max 137581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137581 Ave neighs/atom = 1186.04 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933087 -13.829392 -13.829392 4.7831075 12.264329 -10.735488 12.820482 -13.829392 0 933100 -13.829479 -13.829479 -0.30706148 -3.1908267 3.1689326 -0.89929032 -13.829479 0 933200 -13.829497 -13.829497 0.037088289 -0.01239489 0.060023506 0.06363625 -13.829497 0 933300 -13.829497 -13.829497 0.033376556 0.036108054 0.067431747 -0.0034101339 -13.829497 0 933400 -13.829497 -13.829497 0.076174003 0.066110273 0.0044619835 0.15794975 -13.829497 0 933500 -13.829497 -13.829497 -0.009711032 -0.0050997148 -0.0138798 -0.010153582 -13.829497 0 933600 -13.829497 -13.829497 0.00048848238 -0.00079240517 0.0016601634 0.00059768893 -13.829497 0 933700 -13.829497 -13.829497 0.001160876 0.0018290678 0.00065764978 0.00099591057 -13.829497 0 933800 -13.829497 -13.829497 7.4901762e-05 5.2343243e-05 0.00010786684 6.4495203e-05 -13.829497 0 933818 -13.829497 -13.829497 5.071461e-07 6.0659249e-08 -9.3769036e-07 2.3984694e-06 -13.829497 0 Loop time of 14.5682 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8293918968 -13.8294974805 -13.8294974805 Force two-norm initial, final = 0.0675763 2.18055e-08 Force max component initial, final = 0.0414089 7.74646e-09 Final line search alpha, max atom move = 0.5 3.87323e-09 Iterations, force evaluations = 731 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.257 | 14.257 | 14.257 | 0.0 | 97.86 Neigh | 0.021876 | 0.021876 | 0.021876 | 0.0 | 0.15 Comm | 0.076015 | 0.076015 | 0.076015 | 0.0 | 0.52 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.01 Other | | 0.2123 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137549 ave 137549 max 137549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137549 Ave neighs/atom = 1185.77 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 : 933818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933818 -13.822248 -13.822248 10.953514 11.796038 -8.8369381 29.901443 -13.822248 0 933900 -13.822745 -13.822745 -0.075920936 0.11890539 0.29713062 -0.64379882 -13.822745 0 934000 -13.822751 -13.822751 -0.025482629 -0.0021413436 0.013798028 -0.08810457 -13.822751 0 934100 -13.822751 -13.822751 0.087464284 0.10109062 0.11492648 0.04637575 -13.822751 0 934200 -13.822751 -13.822751 0.029760376 0.083419725 -0.047401312 0.053262716 -13.822751 0 934300 -13.822751 -13.822751 0.014685518 0.025430928 0.045292591 -0.026666965 -13.822751 0 934400 -13.822751 -13.822751 0.0076963323 0.013915012 -0.0010144292 0.010188414 -13.822751 0 934500 -13.822751 -13.822751 0.001072123 0.00023486476 0.00095257563 0.0020289285 -13.822751 0 934600 -13.822751 -13.822751 0.00088317276 0.00091120217 0.0010120552 0.00072626096 -13.822751 0 934700 -13.822751 -13.822751 0.00024781705 9.2104902e-05 -6.1850736e-06 0.00065753134 -13.822751 0 934748 -13.822751 -13.822751 -0.00019961225 9.802474e-05 0.00026449174 -0.00096135323 -13.822751 0 Loop time of 18.5503 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 = -13.8222475376 -13.8227513041 -13.8227513041 Force two-norm initial, final = 0.109692 3.24399e-06 Force max component initial, final = 0.096592 3.1052e-06 Final line search alpha, max atom move = 1 3.1052e-06 Iterations, force evaluations = 930 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.106 | 18.106 | 18.106 | 0.0 | 97.60 Neigh | 0.079165 | 0.079165 | 0.079165 | 0.0 | 0.43 Comm | 0.097591 | 0.097591 | 0.097591 | 0.0 | 0.53 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.0012703 | 0.0012703 | 0.0012703 | 0.0 | 0.01 Other | | 0.2663 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137518 ave 137518 max 137518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137518 Ave neighs/atom = 1185.5 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 : 934748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934748 -13.812039 -13.812039 16.207261 9.9493795 -6.5032605 45.175665 -13.812039 0 934800 -13.813059 -13.813059 -0.14915032 0.09378273 -0.49789864 -0.043335043 -13.813059 0 934900 -13.813107 -13.813107 -0.02335119 -0.04202579 -0.065525376 0.037497595 -13.813107 0 935000 -13.813108 -13.813108 0.049388973 0.037089043 0.059742008 0.051335869 -13.813108 0 935100 -13.813108 -13.813108 0.0016769097 0.011440077 0.0069262997 -0.013335647 -13.813108 0 935200 -13.813108 -13.813108 0.00071668354 0.00042061426 0.00053121851 0.0011982179 -13.813108 0 935300 -13.813108 -13.813108 0.0003833443 0.00027387813 0.00052604966 0.00035010511 -13.813108 0 935400 -13.813108 -13.813108 7.0524882e-06 1.840747e-05 7.1929902e-06 -4.4429956e-06 -13.813108 0 935500 -13.813108 -13.813108 1.7333252e-06 1.8113261e-06 1.9690759e-06 1.4195735e-06 -13.813108 0 935600 -13.813108 -13.813108 5.5354364e-07 5.3198432e-07 5.6233825e-07 5.6630834e-07 -13.813108 0 935700 -13.813108 -13.813108 2.609213e-07 2.4657254e-07 2.0022408e-07 3.3596727e-07 -13.813108 0 935800 -13.813108 -13.813108 1.707498e-07 1.3939677e-07 1.568851e-07 2.1596753e-07 -13.813108 0 935900 -13.813108 -13.813108 6.2369866e-09 1.2532526e-08 7.6559242e-09 -1.4774906e-09 -13.813108 0 936000 -13.813108 -13.813108 1.8414291e-08 2.3847339e-08 3.3388154e-09 2.8056718e-08 -13.813108 0 936100 -13.813108 -13.813108 5.6659629e-10 8.4288894e-10 6.5052231e-10 2.0637763e-10 -13.813108 0 936154 -13.813108 -13.813108 -6.0149477e-11 -2.0905839e-10 1.0354141e-10 -7.4931459e-11 -13.813108 0 Loop time of 28.1739 on 1 procs for 1406 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8120392705 -13.8131079646 -13.8131079646 Force two-norm initial, final = 0.154141 2.67131e-12 Force max component initial, final = 0.145978 6.75859e-13 Final line search alpha, max atom move = 0.5 3.3793e-13 Iterations, force evaluations = 1406 2804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.532 | 27.532 | 27.532 | 0.0 | 97.72 Neigh | 0.085743 | 0.085743 | 0.085743 | 0.0 | 0.30 Comm | 0.14592 | 0.14592 | 0.14592 | 0.0 | 0.52 Output | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.00 Modify | 0.0019138 | 0.0019138 | 0.0019138 | 0.0 | 0.01 Other | | 0.4077 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137398 ave 137398 max 137398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137398 Ave neighs/atom = 1184.47 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 : 936154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936154 -13.800351 -13.800351 19.44146 7.2483902 -4.3016586 55.377647 -13.800351 0 936200 -13.801799 -13.801799 0.86220282 1.9251556 -0.65622921 1.3176821 -13.801799 0 936300 -13.801867 -13.801867 0.0064223334 0.10324302 0.066213723 -0.15018974 -13.801867 0 936400 -13.801868 -13.801868 -0.033220178 -0.03271698 -0.046866893 -0.020076662 -13.801868 0 936500 -13.801868 -13.801868 0.0022691526 0.0009870357 0.0019928039 0.0038276181 -13.801868 0 936600 -13.801868 -13.801868 0.00077349102 -0.002433779 -0.0012461886 0.0060004407 -13.801868 0 936700 -13.801868 -13.801868 -0.0028067127 -0.00098323085 -0.0020590506 -0.0053778565 -13.801868 0 936800 -13.801868 -13.801868 0.00075844835 0.00096920651 0.00071342012 0.00059271843 -13.801868 0 936860 -13.801868 -13.801868 -1.8279097e-07 1.8206683e-08 -2.045349e-07 -3.6204469e-07 -13.801868 0 Loop time of 14.2969 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8003512608 -13.8018676282 -13.8018676282 Force two-norm initial, final = 0.184974 5.15558e-08 Force max component initial, final = 0.179027 9.16697e-09 Final line search alpha, max atom move = 0.5 4.58348e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.915 | 13.915 | 13.915 | 0.0 | 97.33 Neigh | 0.099741 | 0.099741 | 0.099741 | 0.0 | 0.70 Comm | 0.076386 | 0.076386 | 0.076386 | 0.0 | 0.53 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.01 Other | | 0.2048 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137230 ave 137230 max 137230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137230 Ave neighs/atom = 1183.02 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 : 936860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936860 -13.788549 -13.788549 20.528577 4.4533118 -2.6169429 59.749362 -13.788549 0 936900 -13.790152 -13.790152 -0.57123921 -4.2483785 2.7599277 -0.22526678 -13.790152 0 937000 -13.790242 -13.790242 -0.40666262 0.39330977 -1.0745205 -0.53877707 -13.790242 0 937100 -13.790243 -13.790243 0.040271735 0.16896631 -0.10995133 0.061800222 -13.790243 0 937200 -13.790243 -13.790243 -0.028173509 -0.003397665 -0.079376797 -0.0017460644 -13.790243 0 937300 -13.790243 -13.790243 -0.010323496 -0.013692676 0.0044258483 -0.021703659 -13.790243 0 937400 -13.790243 -13.790243 -0.0014255089 -0.0017409962 -0.002388152 -0.00014737844 -13.790243 0 937500 -13.790243 -13.790243 -0.0047075192 -0.0057496852 -0.0034726473 -0.0049002251 -13.790243 0 937578 -13.790243 -13.790243 -0.00010118491 -2.9112447e-07 -0.00013835366 -0.00016490996 -13.790243 0 Loop time of 14.2359 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7885492092 -13.790243219 -13.790243219 Force two-norm initial, final = 0.198069 8.40831e-07 Force max component initial, final = 0.19327 5.33382e-07 Final line search alpha, max atom move = 1 5.33382e-07 Iterations, force evaluations = 718 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.864 | 13.864 | 13.864 | 0.0 | 97.39 Neigh | 0.088812 | 0.088812 | 0.088812 | 0.0 | 0.62 Comm | 0.076475 | 0.076475 | 0.076475 | 0.0 | 0.54 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.01 Other | | 0.2051 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137014 ave 137014 max 137014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137014 Ave neighs/atom = 1181.16 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 : 937578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937578 -13.777454 -13.777454 19.916485 1.9248052 -1.4480997 59.272748 -13.777454 0 937600 -13.778911 -13.778911 -0.69615352 -0.75599781 -0.2862525 -1.0462102 -13.778911 0 937700 -13.77907 -13.77907 -1.062185 1.4039795 -1.6706744 -2.9198601 -13.77907 0 937800 -13.779082 -13.779082 -0.024709101 -0.029827802 -0.05990048 0.015600979 -13.779082 0 937900 -13.779083 -13.779083 0.017356946 -0.00017784029 0.024667988 0.027580691 -13.779083 0 938000 -13.779083 -13.779083 0.0021984623 0.0021715069 0.0018333135 0.0025905666 -13.779083 0 938100 -13.779083 -13.779083 1.8807862e-06 -3.9432238e-06 -3.1377453e-05 4.0963035e-05 -13.779083 0 938200 -13.779083 -13.779083 -9.18553e-07 -8.5922196e-07 -1.1369721e-06 -7.594649e-07 -13.779083 0 938232 -13.779083 -13.779083 -1.0058879e-08 -2.0048867e-08 -4.490396e-08 3.4776191e-08 -13.779083 0 Loop time of 13.1682 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7774541904 -13.7790828185 -13.7790828185 Force two-norm initial, final = 0.195928 2.90297e-10 Force max component initial, final = 0.191848 1.45425e-10 Final line search alpha, max atom move = 1 1.45425e-10 Iterations, force evaluations = 654 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.753 | 12.753 | 12.753 | 0.0 | 96.85 Neigh | 0.14952 | 0.14952 | 0.14952 | 0.0 | 1.14 Comm | 0.074717 | 0.074717 | 0.074717 | 0.0 | 0.57 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.01 Other | | 0.1894 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137006 ave 137006 max 137006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137006 Ave neighs/atom = 1181.09 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 : 938232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938232 -13.76745 -13.76745 18.352 0.09661832 -0.7252067 55.684589 -13.76745 0 938300 -13.768845 -13.768845 -0.66987829 -0.45545194 -1.5687591 0.014576165 -13.768845 0 938400 -13.768868 -13.768868 -0.085698533 -0.069692922 -0.32584781 0.13844513 -13.768868 0 938500 -13.768869 -13.768869 0.12005515 0.37103808 -0.027932399 0.017059773 -13.768869 0 938600 -13.76887 -13.76887 -0.0028221201 -0.0046837237 0.002919047 -0.0067016835 -13.76887 0 938700 -13.76887 -13.76887 0.014137701 0.0096392349 0.018351365 0.014422502 -13.76887 0 938800 -13.76887 -13.76887 -0.006120467 -0.0075005229 -0.005968721 -0.0048921571 -13.76887 0 938900 -13.76887 -13.76887 0.0017222663 0.00093883062 0.0016886723 0.002539296 -13.76887 0 939000 -13.76887 -13.76887 0.0028997886 0.007212889 -0.00057150919 0.0020579861 -13.76887 0 939100 -13.76887 -13.76887 5.976633e-05 8.0579511e-05 5.0727648e-05 4.7991831e-05 -13.76887 0 939200 -13.76887 -13.76887 7.6227095e-05 3.2394025e-05 9.267129e-05 0.00010361597 -13.76887 0 939300 -13.76887 -13.76887 5.1001945e-06 -3.9489757e-06 1.0260313e-05 8.9892464e-06 -13.76887 0 939400 -13.76887 -13.76887 1.4272188e-06 7.7344333e-07 2.9344995e-06 5.7371362e-07 -13.76887 0 939500 -13.76887 -13.76887 -2.0096384e-08 1.8371337e-08 -3.3510272e-08 -4.5150217e-08 -13.76887 0 939600 -13.76887 -13.76887 -7.2341665e-10 -1.2925848e-09 -4.1684873e-10 -4.6081644e-10 -13.76887 0 939639 -13.76887 -13.76887 -2.5539431e-09 -2.6505192e-09 -1.8195012e-09 -3.191809e-09 -13.76887 0 Loop time of 28.2236 on 1 procs for 1407 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7674500139 -13.7688703287 -13.7688703287 Force two-norm initial, final = 0.18393 1.47336e-11 Force max component initial, final = 0.180349 1.03371e-11 Final line search alpha, max atom move = 1 1.03371e-11 Iterations, force evaluations = 1407 2810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.557 | 27.557 | 27.557 | 0.0 | 97.64 Neigh | 0.10558 | 0.10558 | 0.10558 | 0.0 | 0.37 Comm | 0.14897 | 0.14897 | 0.14897 | 0.0 | 0.53 Output | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.00 Modify | 0.002012 | 0.002012 | 0.002012 | 0.0 | 0.01 Other | | 0.4092 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137011 ave 137011 max 137011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137011 Ave neighs/atom = 1181.13 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 : 939639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939639 -13.75867 -13.75867 16.336778 -1.0958633 -0.29113962 50.397337 -13.75867 0 939700 -13.759769 -13.759769 -1.1180625 1.7120848 -2.6186699 -2.4476024 -13.759769 0 939800 -13.75981 -13.75981 0.134399 0.043362389 -0.053452551 0.41328715 -13.75981 0 939900 -13.759815 -13.759815 0.47076779 0.45180619 0.25813125 0.70236594 -13.759815 0 940000 -13.759824 -13.759824 -0.11483709 -0.23275503 -0.19240799 0.080651743 -13.759824 0 940100 -13.759827 -13.759827 0.0026858791 0.0047213127 0.0087181565 -0.0053818318 -13.759827 0 940200 -13.759827 -13.759827 -0.00031402112 -0.00031599619 -0.00056078464 -6.5282536e-05 -13.759827 0 940300 -13.759827 -13.759827 0.00043543215 0.00050767188 0.00034700363 0.00045162093 -13.759827 0 940359 -13.759827 -13.759827 1.1976916e-06 7.5307472e-07 -4.0146632e-08 2.8801467e-06 -13.759827 0 Loop time of 14.6911 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7586699487 -13.7598274311 -13.7598274311 Force two-norm initial, final = 0.166487 1.77586e-08 Force max component initial, final = 0.163325 9.33361e-09 Final line search alpha, max atom move = 0.5 4.6668e-09 Iterations, force evaluations = 720 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.334 | 14.334 | 14.334 | 0.0 | 97.57 Neigh | 0.066362 | 0.066362 | 0.066362 | 0.0 | 0.45 Comm | 0.077668 | 0.077668 | 0.077668 | 0.0 | 0.53 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.01 Other | | 0.2122 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136933 ave 136933 max 136933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136933 Ave neighs/atom = 1180.46 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 : 940359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940359 -13.759484 -13.759484 0.54923584 0.12873424 -0.22279358 1.7417669 -13.759484 0 940400 -13.759485 -13.759485 -0.048832249 0.02350345 0.043565175 -0.21356537 -13.759485 0 940500 -13.759485 -13.759485 -0.00014077018 0.00021536084 -0.00054047971 -9.7191691e-05 -13.759485 0 940600 -13.759485 -13.759485 -8.1261515e-06 -1.4220996e-05 -4.3133142e-05 3.2975684e-05 -13.759485 0 940700 -13.759485 -13.759485 -8.2386631e-07 -2.3929982e-06 -1.6569044e-06 1.5783037e-06 -13.759485 0 940719 -13.759485 -13.759485 1.0394525e-09 8.2744738e-08 3.2223775e-07 -4.0186413e-07 -13.759485 0 Loop time of 7.24415 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7594839065 -13.7594854867 -13.7594854867 Force two-norm initial, final = 0.00581311 3.51765e-09 Force max component initial, final = 0.00564783 1.30308e-09 Final line search alpha, max atom move = 0.5 6.51538e-10 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0975 | 7.0975 | 7.0975 | 0.0 | 97.98 Neigh | 0.0041642 | 0.0041642 | 0.0041642 | 0.0 | 0.06 Comm | 0.037102 | 0.037102 | 0.037102 | 0.0 | 0.51 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.01 Other | | 0.1047 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136853 ave 136853 max 136853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136853 Ave neighs/atom = 1179.77 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940719 -13.750786 -13.750786 14.117142 -1.7662655 -0.12236971 44.240062 -13.750786 0 940800 -13.751669 -13.751669 0.14339985 -0.1880438 0.59052976 0.027713601 -13.751669 0 940900 -13.751681 -13.751681 -0.039836831 0.070920152 -0.12218721 -0.068243437 -13.751681 0 941000 -13.751681 -13.751681 0.084687709 0.0086460965 0.14812915 0.097287885 -13.751681 0 941100 -13.751681 -13.751681 0.0033616585 0.003270259 0.0035988227 0.0032158939 -13.751681 0 941200 -13.751681 -13.751681 0.0039984909 0.00038775115 0.0026511594 0.0089565623 -13.751681 0 941300 -13.751681 -13.751681 4.961157e-05 -0.00016644598 0.00018877303 0.00012650765 -13.751681 0 941400 -13.751681 -13.751681 -2.2695405e-06 -7.2315313e-06 -4.3343126e-07 8.5634117e-07 -13.751681 0 941500 -13.751681 -13.751681 -1.7643788e-07 -1.2984504e-07 2.4915516e-07 -6.4862375e-07 -13.751681 0 941568 -13.751681 -13.751681 -1.325447e-08 -2.4111336e-08 -5.4176943e-09 -1.023438e-08 -13.751681 0 Loop time of 17.071 on 1 procs for 849 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7507864864 -13.7516810641 -13.7516810641 Force two-norm initial, final = 0.14623 1.32868e-10 Force max component initial, final = 0.143455 7.82301e-11 Final line search alpha, max atom move = 0.5 3.9115e-11 Iterations, force evaluations = 849 1695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.619 | 16.619 | 16.619 | 0.0 | 97.35 Neigh | 0.11029 | 0.11029 | 0.11029 | 0.0 | 0.65 Comm | 0.092412 | 0.092412 | 0.092412 | 0.0 | 0.54 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0016661 | 0.0016661 | 0.0016661 | 0.0 | 0.01 Other | | 0.2477 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136765 ave 136765 max 136765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136765 Ave neighs/atom = 1179.01 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 : 941568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941568 -13.744446 -13.744446 11.980384 -1.9963753 6.3549099e-05 37.937462 -13.744446 0 941600 -13.745051 -13.745051 -0.23086752 -0.354979 -0.061300761 -0.2763228 -13.745051 0 941700 -13.745102 -13.745102 0.026522504 0.066023391 0.050784936 -0.037240814 -13.745102 0 941800 -13.745103 -13.745103 -0.0068071837 -0.012170961 -0.0087367238 0.00048613415 -13.745103 0 941900 -13.745103 -13.745103 0.0025351579 0.00079518032 0.0037975487 0.0030127446 -13.745103 0 941923 -13.745103 -13.745103 4.5099409e-07 -1.8463542e-06 2.3868887e-06 8.1244772e-07 -13.745103 0 Loop time of 7.17169 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.744445575 -13.7451031273 -13.7451031273 Force two-norm initial, final = 0.125454 8.92158e-07 Force max component initial, final = 0.123081 2.12453e-07 Final line search alpha, max atom move = 0.5 1.06227e-07 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9656 | 6.9656 | 6.9656 | 0.0 | 97.13 Neigh | 0.061596 | 0.061596 | 0.061596 | 0.0 | 0.86 Comm | 0.039478 | 0.039478 | 0.039478 | 0.0 | 0.55 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.01 Other | | 0.1044 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136781 ave 136781 max 136781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136781 Ave neighs/atom = 1179.15 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 : 941923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941923 -13.739242 -13.739242 9.7209899 -2.1211645 0.042913264 31.241221 -13.739242 0 942000 -13.739693 -13.739693 0.013965311 0.17275937 0.17831972 -0.30918316 -13.739693 0 942100 -13.739697 -13.739697 0.031355122 0.047471154 0.023812788 0.022781423 -13.739697 0 942200 -13.739697 -13.739697 -0.011272689 0.021741384 0.011857685 -0.067417136 -13.739697 0 942300 -13.739697 -13.739697 0.0037905992 0.018456457 0.044952209 -0.052036868 -13.739697 0 942400 -13.739697 -13.739697 0.0016488632 0.0089843044 -0.0073282044 0.0032904895 -13.739697 0 942500 -13.739697 -13.739697 -0.0013856741 -0.0045874303 0.0012464104 -0.00081600244 -13.739697 0 942600 -13.739697 -13.739697 -0.00073559816 -0.0004387759 -0.00071742322 -0.0010505953 -13.739697 0 942629 -13.739697 -13.739697 -2.6335624e-07 2.2169745e-06 4.0615758e-06 -7.068619e-06 -13.739697 0 Loop time of 14.133 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7392423905 -13.739697344 -13.739697344 Force two-norm initial, final = 0.10343 7.73295e-07 Force max component initial, final = 0.101402 1.60111e-07 Final line search alpha, max atom move = 0.5 8.00556e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.809 | 13.809 | 13.809 | 0.0 | 97.71 Neigh | 0.046692 | 0.046692 | 0.046692 | 0.0 | 0.33 Comm | 0.073017 | 0.073017 | 0.073017 | 0.0 | 0.52 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.01 Other | | 0.2031 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136813 ave 136813 max 136813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136813 Ave neighs/atom = 1179.42 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 : 942629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942629 -13.735103 -13.735103 7.686617 -1.9267812 0.049853524 24.936779 -13.735103 0 942700 -13.73539 -13.73539 1.1582393 1.6165639 0.65413624 1.2040176 -13.73539 0 942800 -13.735397 -13.735397 0.018394097 -0.030055958 0.057567589 0.027670659 -13.735397 0 942900 -13.735397 -13.735397 0.0089866551 -0.011953121 0.039824047 -0.00091096068 -13.735397 0 943000 -13.735397 -13.735397 -0.0048206571 -0.0021223836 -0.0098750176 -0.0024645702 -13.735397 0 943100 -13.735397 -13.735397 -0.0017633567 -0.0014216772 -0.0025102933 -0.0013580997 -13.735397 0 943200 -13.735397 -13.735397 -0.0018380607 -0.0034975384 -0.00032249635 -0.0016941473 -13.735397 0 943300 -13.735397 -13.735397 -0.0014583754 -0.00018261291 -0.0029492049 -0.0012433084 -13.735397 0 943400 -13.735397 -13.735397 3.4937013e-05 0.0013026807 -1.1941362e-05 -0.0011859283 -13.735397 0 943500 -13.735397 -13.735397 -7.0507961e-05 5.1463103e-06 -4.4844323e-05 -0.00017182587 -13.735397 0 943600 -13.735397 -13.735397 -2.4674379e-05 -2.6594312e-05 -1.5072274e-05 -3.2356551e-05 -13.735397 0 943700 -13.735397 -13.735397 5.9497499e-06 2.2471647e-06 1.9417832e-06 1.3660302e-05 -13.735397 0 943706 -13.735397 -13.735397 -1.4700277e-10 1.535317e-07 -2.5490247e-07 1.0092976e-07 -13.735397 0 Loop time of 21.606 on 1 procs for 1077 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7351027849 -13.7353967582 -13.7353967582 Force two-norm initial, final = 0.0826199 2.40206e-09 Force max component initial, final = 0.0809702 8.27903e-10 Final line search alpha, max atom move = 0.5 4.13951e-10 Iterations, force evaluations = 1077 2149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.126 | 21.126 | 21.126 | 0.0 | 97.78 Neigh | 0.055482 | 0.055482 | 0.055482 | 0.0 | 0.26 Comm | 0.11127 | 0.11127 | 0.11127 | 0.0 | 0.52 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.0015779 | 0.0015779 | 0.0015779 | 0.0 | 0.01 Other | | 0.3117 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136813 ave 136813 max 136813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136813 Ave neighs/atom = 1179.42 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 : 943706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943706 -13.73197 -13.73197 5.7909824 -1.5725069 0.058370393 18.887084 -13.73197 0 943800 -13.732139 -13.732139 -0.12095638 -0.37841397 0.18387087 -0.16832605 -13.732139 0 943900 -13.73214 -13.73214 -0.033449464 -0.03839304 -0.19128849 0.12933314 -13.73214 0 944000 -13.732141 -13.732141 0.10556093 0.21081738 0.11679122 -0.010925824 -13.732141 0 944100 -13.732141 -13.732141 -0.0029650628 0.00032940018 -0.012772135 0.0035475461 -13.732141 0 944200 -13.732141 -13.732141 0.010278257 -0.0049577687 0.020301941 0.015490598 -13.732141 0 944300 -13.732141 -13.732141 -0.0011265972 0.00087146424 -0.0036867605 -0.00056449521 -13.732141 0 944400 -13.732141 -13.732141 -0.0012161545 -0.00092602886 -0.0017262619 -0.0009961726 -13.732141 0 944500 -13.732141 -13.732141 -0.00054297479 -0.00057523451 -0.00059550472 -0.00045818515 -13.732141 0 944600 -13.732141 -13.732141 1.657018e-07 5.7580606e-07 -1.0888707e-06 1.0101701e-06 -13.732141 0 944700 -13.732141 -13.732141 2.278984e-07 4.1270718e-07 2.332589e-07 3.7729114e-08 -13.732141 0 944767 -13.732141 -13.732141 1.4502598e-11 1.7184521e-09 -3.7696786e-09 2.0947343e-09 -13.732141 0 Loop time of 21.0907 on 1 procs for 1061 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7319699218 -13.7321410285 -13.7321410285 Force two-norm initial, final = 0.0626095 2.4381e-11 Force max component initial, final = 0.0613457 1.22466e-11 Final line search alpha, max atom move = 0.5 6.12332e-12 Iterations, force evaluations = 1061 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.641 | 20.641 | 20.641 | 0.0 | 97.87 Neigh | 0.034032 | 0.034032 | 0.034032 | 0.0 | 0.16 Comm | 0.10823 | 0.10823 | 0.10823 | 0.0 | 0.51 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0014215 | 0.0014215 | 0.0014215 | 0.0 | 0.01 Other | | 0.3061 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136749 ave 136749 max 136749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136749 Ave neighs/atom = 1178.87 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 : 944767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944767 -13.729796 -13.729796 3.9956626 -1.1221634 0.039441965 13.069709 -13.729796 0 944800 -13.729872 -13.729872 -0.11981741 0.030478796 -0.10859727 -0.28133375 -13.729872 0 944900 -13.729879 -13.729879 0.026858903 -0.0058157118 0.079759899 0.006632522 -13.729879 0 945000 -13.72988 -13.72988 0.044056699 0.098604639 -0.049203702 0.082769161 -13.72988 0 945100 -13.72988 -13.72988 0.023164894 0.040951351 0.062014262 -0.033470933 -13.72988 0 945200 -13.72988 -13.72988 0.00028525798 0.00051430944 -1.4285967e-05 0.00035575047 -13.72988 0 945300 -13.72988 -13.72988 0.00011443874 0.0001475666 2.8074728e-05 0.00016767488 -13.72988 0 945400 -13.72988 -13.72988 6.9888964e-06 -2.9921431e-05 5.7236891e-05 -6.3487712e-06 -13.72988 0 945473 -13.72988 -13.72988 6.2144201e-09 1.1365429e-07 -5.2507013e-08 -4.2504016e-08 -13.72988 0 Loop time of 14.3104 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7297962665 -13.7298795796 -13.7298795796 Force two-norm initial, final = 0.0433377 1.04835e-08 Force max component initial, final = 0.0424609 2.44213e-09 Final line search alpha, max atom move = 0.5 1.22107e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.992 | 13.992 | 13.992 | 0.0 | 97.78 Neigh | 0.032912 | 0.032912 | 0.032912 | 0.0 | 0.23 Comm | 0.074508 | 0.074508 | 0.074508 | 0.0 | 0.52 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.01 Other | | 0.2095 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136725 ave 136725 max 136725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136725 Ave neighs/atom = 1178.66 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 : 945473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945473 -13.728548 -13.728548 2.3226357 -0.61558459 0.057166788 7.5263248 -13.728548 0 945500 -13.728574 -13.728574 0.49084972 -0.20358242 1.3418691 0.33426251 -13.728574 0 945600 -13.728576 -13.728576 0.030822924 0.0012759459 0.045023088 0.046169739 -13.728576 0 945700 -13.728576 -13.728576 -0.0058769979 -0.0064478715 0.0002972552 -0.011480378 -13.728576 0 945800 -13.728576 -13.728576 0.001468307 0.0037024807 -0.0065225402 0.0072249804 -13.728576 0 945900 -13.728576 -13.728576 0.0039616292 0.0047232479 0.0006381332 0.0065235064 -13.728576 0 946000 -13.728576 -13.728576 0.00074828632 0.00059521488 -0.00029523342 0.0019448775 -13.728576 0 946100 -13.728576 -13.728576 2.361496e-05 -3.6774718e-05 -3.3930839e-05 0.00014155044 -13.728576 0 946179 -13.728576 -13.728576 -1.9141469e-09 -7.2199155e-09 4.1868904e-10 1.0587858e-09 -13.728576 0 Loop time of 14.0012 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7285477619 -13.7285756435 -13.7285756435 Force two-norm initial, final = 0.0249459 2.54784e-09 Force max component initial, final = 0.0244557 5.17777e-10 Final line search alpha, max atom move = 0.5 2.58888e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.706 | 13.706 | 13.706 | 0.0 | 97.89 Neigh | 0.018134 | 0.018134 | 0.018134 | 0.0 | 0.13 Comm | 0.072469 | 0.072469 | 0.072469 | 0.0 | 0.52 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.01 Other | | 0.2035 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136709 ave 136709 max 136709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136709 Ave neighs/atom = 1178.53 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 : 946179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946179 -13.728205 -13.728205 0.63801846 -0.19399926 0.0098551491 2.0981995 -13.728205 0 946200 -13.728207 -13.728207 -0.033552926 0.036979335 -0.054023525 -0.083614588 -13.728207 0 946300 -13.728207 -13.728207 -0.0040236009 -0.0079351976 -0.0054849662 0.0013493611 -13.728207 0 946400 -13.728207 -13.728207 -0.0020865476 -0.0039916308 -0.0049421084 0.0026740966 -13.728207 0 946500 -13.728207 -13.728207 -0.00064007342 -0.00092629397 -0.0008718657 -0.00012206058 -13.728207 0 946537 -13.728207 -13.728207 -1.9109201e-07 3.534085e-06 8.3776289e-07 -4.9451239e-06 -13.728207 0 Loop time of 7.20618 on 1 procs for 358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7282047975 -13.7282070125 -13.7282070125 Force two-norm initial, final = 0.0069615 2.18131e-07 Force max component initial, final = 0.00681847 5.51532e-08 Final line search alpha, max atom move = 0.5 2.75766e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0577 | 7.0577 | 7.0577 | 0.0 | 97.94 Neigh | 0.0053523 | 0.0053523 | 0.0053523 | 0.0 | 0.07 Comm | 0.036852 | 0.036852 | 0.036852 | 0.0 | 0.51 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.00 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.01 Other | | 0.1056 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136679 ave 136679 max 136679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136679 Ave neighs/atom = 1178.27 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946537 -13.728762 -13.728762 -0.95118113 0.28667803 0.0023897158 -3.1426111 -13.728762 0 946600 -13.728767 -13.728767 0.12147177 0.17465109 0.037524546 0.15223968 -13.728767 0 946700 -13.728767 -13.728767 -0.030261388 -0.013884465 -0.030005716 -0.046893984 -13.728767 0 946800 -13.728767 -13.728767 0.014328355 0.0069184661 0.019259107 0.01680749 -13.728767 0 946900 -13.728767 -13.728767 -0.0080540977 -0.016666883 0.0062671334 -0.013762543 -13.728767 0 947000 -13.728767 -13.728767 2.049237e-05 -0.00012974875 0.00010437966 8.68462e-05 -13.728767 0 947100 -13.728767 -13.728767 4.1934871e-07 -4.4994454e-07 -3.0012873e-07 2.0081194e-06 -13.728767 0 947200 -13.728767 -13.728767 -1.9281581e-08 -3.2193018e-08 -1.1399135e-08 -1.4252591e-08 -13.728767 0 947207 -13.728767 -13.728767 5.4213431e-07 9.7320542e-07 8.6956173e-08 5.6624133e-07 -13.728767 0 Loop time of 13.364 on 1 procs for 670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7287619254 -13.7287669839 -13.7287669839 Force two-norm initial, final = 0.0104255 3.67294e-09 Force max component initial, final = 0.0102128 3.16255e-09 Final line search alpha, max atom move = 1 3.16255e-09 Iterations, force evaluations = 670 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.094 | 13.094 | 13.094 | 0.0 | 97.98 Neigh | 0.0037811 | 0.0037811 | 0.0037811 | 0.0 | 0.03 Comm | 0.068675 | 0.068675 | 0.068675 | 0.0 | 0.51 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.01 Other | | 0.1959 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136719 ave 136719 max 136719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136719 Ave neighs/atom = 1178.61 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947207 -13.73023 -13.73023 -2.5025701 0.78430673 -0.080451456 -8.2115657 -13.73023 0 947300 -13.730265 -13.730265 0.014114112 0.044204922 -0.27039204 0.26852945 -13.730265 0 947400 -13.730266 -13.730266 -0.016844246 -0.082507035 0.047679339 -0.015705041 -13.730266 0 947500 -13.730266 -13.730266 -0.0092749958 0.0039986572 -0.029408785 -0.0024148597 -13.730266 0 947600 -13.730266 -13.730266 -0.00022308553 -0.0025547655 0.0021062276 -0.00022071868 -13.730266 0 947700 -13.730266 -13.730266 0.00020077565 0.00035197759 0.00019493437 5.5414999e-05 -13.730266 0 947800 -13.730266 -13.730266 0.00057155567 0.00022588221 0.00084205257 0.00064673222 -13.730266 0 947900 -13.730266 -13.730266 -4.9590618e-08 -5.3564829e-07 7.8889568e-07 -4.0201924e-07 -13.730266 0 947911 -13.730266 -13.730266 -2.4318873e-08 5.2399629e-08 -9.5825454e-08 -2.9530794e-08 -13.730266 0 Loop time of 14.0183 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7302302392 -13.7302658029 -13.7302658029 Force two-norm initial, final = 0.0272583 9.3818e-10 Force max component initial, final = 0.0266845 3.11366e-10 Final line search alpha, max atom move = 0.5 1.55683e-10 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.735 | 13.735 | 13.735 | 0.0 | 97.98 Neigh | 0.0079913 | 0.0079913 | 0.0079913 | 0.0 | 0.06 Comm | 0.071142 | 0.071142 | 0.071142 | 0.0 | 0.51 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.00 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.01 Other | | 0.203 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136639 ave 136639 max 136639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136639 Ave neighs/atom = 1177.92 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947911 -13.732634 -13.732634 -4.1088771 1.0974148 -0.10235063 -13.321696 -13.732634 0 948000 -13.732727 -13.732727 -0.076858973 0.052116532 -0.10329345 -0.1794 -13.732727 0 948100 -13.732728 -13.732728 -0.040659634 -0.048303522 -0.045694167 -0.027981214 -13.732728 0 948200 -13.732728 -13.732728 -0.06254311 0.050683722 -0.11139706 -0.12691599 -13.732728 0 948300 -13.732728 -13.732728 -0.013575646 -0.039449288 0.022154108 -0.023431757 -13.732728 0 948400 -13.732728 -13.732728 -0.010552563 -0.034634484 0.0063918056 -0.003415012 -13.732728 0 948500 -13.732728 -13.732728 -0.0012443271 -0.0029026273 0.0016467792 -0.0024771333 -13.732728 0 948600 -13.732728 -13.732728 -0.00023314836 0.00014262696 -0.00077601299 -6.6059035e-05 -13.732728 0 948700 -13.732728 -13.732728 -4.7767119e-05 -3.2937333e-05 -4.8432617e-05 -6.1931406e-05 -13.732728 0 948800 -13.732728 -13.732728 1.4825952e-05 3.7487147e-05 -1.7199735e-05 2.4190444e-05 -13.732728 0 948900 -13.732728 -13.732728 3.4280173e-06 -2.312979e-06 9.492484e-06 3.1045468e-06 -13.732728 0 948988 -13.732728 -13.732728 -1.8945096e-10 -6.3069544e-08 -1.719374e-08 7.9694931e-08 -13.732728 0 Loop time of 21.5256 on 1 procs for 1077 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7326340211 -13.7327282334 -13.7327282334 Force two-norm initial, final = 0.044158 9.2982e-10 Force max component initial, final = 0.0432857 2.58948e-10 Final line search alpha, max atom move = 0.5 1.29474e-10 Iterations, force evaluations = 1077 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.078 | 21.078 | 21.078 | 0.0 | 97.92 Neigh | 0.02355 | 0.02355 | 0.02355 | 0.0 | 0.11 Comm | 0.11043 | 0.11043 | 0.11043 | 0.0 | 0.51 Output | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.00 Modify | 0.0015061 | 0.0015061 | 0.0015061 | 0.0 | 0.01 Other | | 0.3121 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136607 ave 136607 max 136607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136607 Ave neighs/atom = 1177.65 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 : 948988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948988 -13.736013 -13.736013 -5.6321846 1.4862782 -0.12388589 -18.258946 -13.736013 0 949000 -13.736153 -13.736153 0.2960896 0.66215757 -1.0239317 1.2500429 -13.736153 0 949100 -13.736193 -13.736193 0.15690802 0.25229574 -0.23499755 0.45342587 -13.736193 0 949200 -13.736194 -13.736194 0.017434549 0.0028603253 0.014267485 0.035175837 -13.736194 0 949300 -13.736194 -13.736194 -0.024226617 -6.3743592e-05 0.016423287 -0.089039393 -13.736194 0 949400 -13.736194 -13.736194 0.001124122 0.00094762491 0.00292462 -0.00049987901 -13.736194 0 949480 -13.736194 -13.736194 -0.00013932291 -0.00014121577 -0.00021377147 -6.298149e-05 -13.736194 0 Loop time of 9.98361 on 1 procs for 492 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7360131131 -13.7361942341 -13.7361942341 Force two-norm initial, final = 0.0605195 1.54072e-06 Force max component initial, final = 0.0593172 6.94314e-07 Final line search alpha, max atom move = 1 6.94314e-07 Iterations, force evaluations = 492 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7456 | 9.7456 | 9.7456 | 0.0 | 97.62 Neigh | 0.041815 | 0.041815 | 0.041815 | 0.0 | 0.42 Comm | 0.052119 | 0.052119 | 0.052119 | 0.0 | 0.52 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.01 Other | | 0.1432 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136719 ave 136719 max 136719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136719 Ave neighs/atom = 1178.61 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 : 949480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949480 -13.740419 -13.740419 -7.2016296 1.6628487 -0.094633956 -23.173104 -13.740419 0 949500 -13.74068 -13.74068 2.6906051 0.5215115 6.4213177 1.1289859 -13.74068 0 949600 -13.740715 -13.740715 -0.079143348 0.036384808 0.20041932 -0.47423417 -13.740715 0 949700 -13.740716 -13.740716 0.025937846 -0.047577421 0.17414175 -0.048750793 -13.740716 0 949800 -13.740716 -13.740716 0.031898743 -0.17338638 0.10301752 0.1660651 -13.740716 0 949900 -13.740716 -13.740716 -0.025381779 -0.052197038 -0.017955003 -0.0059932965 -13.740716 0 950000 -13.740716 -13.740716 -0.0026924115 0.0010294717 -0.013749581 0.0046428742 -13.740716 0 950100 -13.740716 -13.740716 -0.0095885311 -0.020840684 0.0031698438 -0.011094753 -13.740716 0 950200 -13.740716 -13.740716 -0.0032085582 -0.0031562635 -0.0034282265 -0.0030411845 -13.740716 0 950300 -13.740716 -13.740716 -0.00038371015 -0.00025140405 -0.00029168567 -0.00060804074 -13.740716 0 950360 -13.740716 -13.740716 -0.001015081 -0.00098629083 -0.00130626 -0.00075269218 -13.740716 0 Loop time of 17.5221 on 1 procs for 880 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7404185863 -13.7407164227 -13.7407164227 Force two-norm initial, final = 0.0767467 5.91688e-06 Force max component initial, final = 0.0752625 4.24129e-06 Final line search alpha, max atom move = 1 4.24129e-06 Iterations, force evaluations = 880 1759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.122 | 17.122 | 17.122 | 0.0 | 97.72 Neigh | 0.054539 | 0.054539 | 0.054539 | 0.0 | 0.31 Comm | 0.090565 | 0.090565 | 0.090565 | 0.0 | 0.52 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.0012164 | 0.0012164 | 0.0012164 | 0.0 | 0.01 Other | | 0.2531 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136735 ave 136735 max 136735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136735 Ave neighs/atom = 1178.75 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 : 950360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950360 -13.745911 -13.745911 -8.7948142 1.7314929 -0.087466799 -28.028469 -13.745911 0 950400 -13.746325 -13.746325 -7.5750831 -11.04186 -5.5885942 -6.0947946 -13.746325 0 950500 -13.746356 -13.746356 -0.015580515 0.075941502 -0.11878181 -0.0039012399 -13.746356 0 950600 -13.746356 -13.746356 0.010998859 -0.055762108 0.11184963 -0.02309094 -13.746356 0 950700 -13.746356 -13.746356 0.022029906 0.010297075 0.035302891 0.020489751 -13.746356 0 950800 -13.746356 -13.746356 0.017379272 0.019266709 0.018273262 0.014597844 -13.746356 0 950900 -13.746356 -13.746356 0.0086317806 0.0080170419 0.0084729066 0.0094053933 -13.746356 0 951000 -13.746356 -13.746356 0.01071444 0.010161069 0.0098431 0.012139152 -13.746356 0 951100 -13.746356 -13.746356 -0.0012044584 -0.0034238553 0.0031650975 -0.0033546173 -13.746356 0 951200 -13.746356 -13.746356 0.00013787589 0.00025951959 0.00022693798 -7.2829906e-05 -13.746356 0 951300 -13.746356 -13.746356 -6.2600164e-05 -0.0001010328 -6.9936057e-05 -1.6831639e-05 -13.746356 0 951400 -13.746356 -13.746356 4.6819547e-07 -8.1236073e-07 1.3821004e-06 8.3484676e-07 -13.746356 0 951427 -13.746356 -13.746356 -4.1811711e-08 -8.7866812e-08 -1.7796777e-10 -3.7390354e-08 -13.746356 0 Loop time of 21.1844 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7459109591 -13.7463560367 -13.7463560367 Force two-norm initial, final = 0.09276 4.4598e-10 Force max component initial, final = 0.0910023 2.8516e-10 Final line search alpha, max atom move = 0.5 1.4258e-10 Iterations, force evaluations = 1067 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.674 | 20.674 | 20.674 | 0.0 | 97.59 Neigh | 0.086918 | 0.086918 | 0.086918 | 0.0 | 0.41 Comm | 0.11318 | 0.11318 | 0.11318 | 0.0 | 0.53 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 0.0014491 | 0.0014491 | 0.0014491 | 0.0 | 0.01 Other | | 0.3084 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136715 ave 136715 max 136715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136715 Ave neighs/atom = 1178.58 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951427 -13.752556 -13.752556 -10.450821 1.5166604 -0.025797378 -32.843326 -13.752556 0 951500 -13.753161 -13.753161 0.092524281 1.1143766 -0.68215554 -0.15464821 -13.753161 0 951600 -13.753178 -13.753178 0.11458534 0.076801622 -0.064790212 0.33174461 -13.753178 0 951700 -13.753179 -13.753179 0.13902028 0.13979939 0.083970801 0.19329065 -13.753179 0 951800 -13.753179 -13.753179 -0.0081803758 -0.09704997 0.078233539 -0.0057246963 -13.753179 0 951900 -13.753179 -13.753179 0.0098371028 -0.0056920597 0.012692672 0.022510697 -13.753179 0 952000 -13.753179 -13.753179 0.0015981156 -0.00078643159 0.0015769383 0.0040038399 -13.753179 0 952100 -13.753179 -13.753179 0.0062764475 -0.010750684 0.0095950618 0.019984965 -13.753179 0 952200 -13.753179 -13.753179 -0.00047003863 -0.00079566533 -0.0013321796 0.00071772908 -13.753179 0 952300 -13.753179 -13.753179 0.00023010643 -0.00046090561 0.00096095747 0.00019026742 -13.753179 0 952400 -13.753179 -13.753179 -1.080503e-05 -1.7114484e-07 -2.3031496e-05 -9.2124494e-06 -13.753179 0 952484 -13.753179 -13.753179 -2.4669133e-08 -2.3842753e-08 -2.8687512e-08 -2.1477136e-08 -13.753179 0 Loop time of 21.1064 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7525559342 -13.7531792076 -13.7531792076 Force two-norm initial, final = 0.10859 4.90509e-09 Force max component initial, final = 0.106593 1.16813e-09 Final line search alpha, max atom move = 0.5 5.84066e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.601 | 20.601 | 20.601 | 0.0 | 97.61 Neigh | 0.083871 | 0.083871 | 0.083871 | 0.0 | 0.40 Comm | 0.1124 | 0.1124 | 0.1124 | 0.0 | 0.53 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.00 Modify | 0.0014565 | 0.0014565 | 0.0014565 | 0.0 | 0.01 Other | | 0.3068 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136819 ave 136819 max 136819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136819 Ave neighs/atom = 1179.47 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 : 952484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952484 -13.760409 -13.760409 -11.982014 1.271186 0.087024501 -37.304254 -13.760409 0 952500 -13.76111 -13.76111 1.8542784 1.9501231 1.9176195 1.6950927 -13.76111 0 952600 -13.761233 -13.761233 -0.0089268285 0.028047283 -0.054353944 -0.00047382378 -13.761233 0 952700 -13.761235 -13.761235 -0.079687437 -0.074067376 -0.027313025 -0.13768191 -13.761235 0 952800 -13.761235 -13.761235 -0.06526431 -0.12244663 -0.02835394 -0.044992359 -13.761235 0 952900 -13.761235 -13.761235 -0.01369127 0.0096989651 -0.028078188 -0.022694586 -13.761235 0 953000 -13.761235 -13.761235 -8.4977035e-05 -0.00014353201 0.0001696786 -0.00028107769 -13.761235 0 953100 -13.761235 -13.761235 -7.1932235e-06 -2.8387277e-07 -1.0723305e-05 -1.0572493e-05 -13.761235 0 953200 -13.761235 -13.761235 5.9977531e-08 7.2446092e-08 6.318778e-08 4.429872e-08 -13.761235 0 953287 -13.761235 -13.761235 -1.9411944e-09 -1.1710839e-08 1.5916333e-08 -1.0029077e-08 -13.761235 0 Loop time of 16.0535 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 = -13.7604091592 -13.7612354994 -13.7612354994 Force two-norm initial, final = 0.123283 7.35761e-11 Force max component initial, final = 0.121015 5.16083e-11 Final line search alpha, max atom move = 1 5.16083e-11 Iterations, force evaluations = 803 1605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.643 | 15.643 | 15.643 | 0.0 | 97.44 Neigh | 0.091095 | 0.091095 | 0.091095 | 0.0 | 0.57 Comm | 0.086446 | 0.086446 | 0.086446 | 0.0 | 0.54 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.0010853 | 0.0010853 | 0.0010853 | 0.0 | 0.01 Other | | 0.2319 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136945 ave 136945 max 136945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136945 Ave neighs/atom = 1180.56 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 : 953287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953287 -13.769486 -13.769486 -13.51818 0.64086758 0.27845086 -41.47386 -13.769486 0 953300 -13.770326 -13.770326 2.6107687 1.3299226 3.4582007 3.0441826 -13.770326 0 953400 -13.770525 -13.770525 -0.51151087 -4.2174835 -0.39916484 3.0821157 -13.770525 0 953500 -13.770531 -13.770531 -0.046718215 -0.087304226 0.15782607 -0.21067649 -13.770531 0 953600 -13.770531 -13.770531 0.037149253 0.065939797 0.04082186 0.004686103 -13.770531 0 953700 -13.770531 -13.770531 -0.025693011 -0.023162733 -0.018882753 -0.035033546 -13.770531 0 953800 -13.770531 -13.770531 0.0007844225 0.0023113229 0.0013466328 -0.0013046882 -13.770531 0 953900 -13.770531 -13.770531 -0.00038148262 0.0011168838 2.3169279e-05 -0.0022845009 -13.770531 0 954000 -13.770531 -13.770531 -1.8374611e-05 -0.0001313154 7.6281021e-05 -8.9451218e-08 -13.770531 0 954100 -13.770531 -13.770531 -7.0601492e-05 -0.00012652538 -1.064458e-05 -7.4634513e-05 -13.770531 0 954200 -13.770531 -13.770531 3.0239786e-07 2.4104071e-06 -2.0835752e-06 5.8036172e-07 -13.770531 0 954300 -13.770531 -13.770531 -3.5822705e-09 -1.110941e-08 4.074391e-09 -3.7117921e-09 -13.770531 0 954400 -13.770531 -13.770531 -7.6091373e-11 -1.3175135e-10 -9.235714e-11 -4.1656296e-12 -13.770531 0 954403 -13.770531 -13.770531 -3.3828749e-10 -2.8302897e-10 -4.4260699e-10 -2.8922649e-10 -13.770531 0 Loop time of 22.3244 on 1 procs for 1116 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7694860093 -13.7705314415 -13.7705314415 Force two-norm initial, final = 0.136993 2.00864e-12 Force max component initial, final = 0.13447 1.43432e-12 Final line search alpha, max atom move = 1 1.43432e-12 Iterations, force evaluations = 1116 2227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.761 | 21.761 | 21.761 | 0.0 | 97.48 Neigh | 0.11774 | 0.11774 | 0.11774 | 0.0 | 0.53 Comm | 0.11998 | 0.11998 | 0.11998 | 0.0 | 0.54 Output | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.00 Modify | 0.0015559 | 0.0015559 | 0.0015559 | 0.0 | 0.01 Other | | 0.3238 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137110 ave 137110 max 137110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137110 Ave neighs/atom = 1181.98 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 : 954403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954403 -13.779728 -13.779728 -14.86695 -0.3811967 0.62854096 -44.848194 -13.779728 0 954500 -13.780979 -13.780979 0.38551364 0.56218366 0.24993087 0.3444264 -13.780979 0 954600 -13.780984 -13.780984 -0.17826367 -0.31133707 -0.078391461 -0.14506247 -13.780984 0 954700 -13.780984 -13.780984 0.0083092726 0.010563531 0.0041966066 0.01016768 -13.780984 0 954800 -13.780984 -13.780984 -0.0042706894 -0.00310876 -0.013389433 0.0036861245 -13.780984 0 954900 -13.780984 -13.780984 0.00027248329 -0.0003065537 0.00024790693 0.00087609665 -13.780984 0 954945 -13.780984 -13.780984 -0.0026089577 -0.0023900246 -0.0041788108 -0.0012580378 -13.780984 0 Loop time of 10.9304 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7797284673 -13.7809837702 -13.7809837702 Force two-norm initial, final = 0.148136 1.62023e-05 Force max component initial, final = 0.145326 1.35335e-05 Final line search alpha, max atom move = 1 1.35335e-05 Iterations, force evaluations = 542 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.606 | 10.606 | 10.606 | 0.0 | 97.03 Neigh | 0.10424 | 0.10424 | 0.10424 | 0.0 | 0.95 Comm | 0.061131 | 0.061131 | 0.061131 | 0.0 | 0.56 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.01 Other | | 0.1582 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137150 ave 137150 max 137150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137150 Ave neighs/atom = 1182.33 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 : 954945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954945 -13.790928 -13.790928 -15.856635 -1.8568084 1.2398106 -46.952907 -13.790928 0 955000 -13.792282 -13.792282 0.85610579 -1.1096244 2.0585277 1.619414 -13.792282 0 955100 -13.792338 -13.792338 0.14240435 -0.51579183 0.19982849 0.74317639 -13.792338 0 955200 -13.792339 -13.792339 0.0084236452 0.023026342 -0.0070521331 0.009296727 -13.792339 0 955300 -13.792339 -13.792339 0.0050371695 0.0064665161 0.0037300035 0.0049149889 -13.792339 0 955400 -13.792339 -13.792339 -0.013898173 0.010069531 -0.025954643 -0.025809405 -13.792339 0 955500 -13.792339 -13.792339 -0.0018721143 0.0067445184 -0.015981675 0.0036208139 -13.792339 0 955600 -13.792339 -13.792339 -0.0048001854 -0.0096844567 0.0011705288 -0.0058866284 -13.792339 0 955700 -13.792339 -13.792339 -0.0025030789 -0.0055477972 0.0017537265 -0.0037151661 -13.792339 0 955800 -13.792339 -13.792339 -0.00042131814 -0.00061034712 -0.00060240825 -5.1199034e-05 -13.792339 0 955900 -13.792339 -13.792339 -0.00020918033 -0.00014547449 -0.00014538403 -0.00033668246 -13.792339 0 955929 -13.792339 -13.792339 0.00083449167 0.0012385094 0.0012074649 5.7500682e-05 -13.792339 0 Loop time of 19.827 on 1 procs for 984 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.790928387 -13.7923389934 -13.7923389934 Force two-norm initial, final = 0.15524 5.66257e-06 Force max component initial, final = 0.152052 4.00772e-06 Final line search alpha, max atom move = 1 4.00772e-06 Iterations, force evaluations = 984 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.315 | 19.315 | 19.315 | 0.0 | 97.42 Neigh | 0.1222 | 0.1222 | 0.1222 | 0.0 | 0.62 Comm | 0.10475 | 0.10475 | 0.10475 | 0.0 | 0.53 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.0013862 | 0.0013862 | 0.0013862 | 0.0 | 0.01 Other | | 0.2837 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137222 ave 137222 max 137222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137222 Ave neighs/atom = 1182.95 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 : 955929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955929 -13.802626 -13.802626 -16.2357 -3.8731428 2.2312406 -47.065199 -13.802626 0 956000 -13.804002 -13.804002 0.93902284 1.1136802 3.4389262 -1.7355379 -13.804002 0 956100 -13.804062 -13.804062 0.26918499 0.16309846 0.1742306 0.47022592 -13.804062 0 956200 -13.80407 -13.80407 -0.12029157 -0.034027386 -0.085496168 -0.24135117 -13.80407 0 956300 -13.80407 -13.80407 0.025911125 0.037425537 0.040829714 -0.00052187432 -13.80407 0 956400 -13.80407 -13.80407 -0.0022931416 -0.0030551258 -0.00059933242 -0.0032249665 -13.80407 0 956500 -13.80407 -13.80407 0.0036791442 0.0019677077 0.0018820724 0.0071876524 -13.80407 0 956600 -13.80407 -13.80407 0.0056304423 0.0037581189 0.0060876899 0.0070455179 -13.80407 0 956700 -13.80407 -13.80407 -0.0021468325 -0.0017245844 -0.0017578454 -0.0029580677 -13.80407 0 956800 -13.80407 -13.80407 -0.0024478624 -0.0019641146 -0.0033718911 -0.0020075815 -13.80407 0 956900 -13.80407 -13.80407 0.00093214041 0.0021554665 0.001293707 -0.0006527522 -13.80407 0 957000 -13.80407 -13.80407 -0.0003123183 0.00039673697 -0.00057252535 -0.00076116653 -13.80407 0 957100 -13.80407 -13.80407 -0.00015931191 -0.00060307886 0.00031569952 -0.00019055637 -13.80407 0 957200 -13.80407 -13.80407 -9.3551875e-05 -2.3083429e-05 -5.4485392e-05 -0.0002030868 -13.80407 0 957300 -13.80407 -13.80407 -0.0001258061 -0.00023068686 -8.623438e-07 -0.0001458691 -13.80407 0 957400 -13.80407 -13.80407 -2.59502e-05 -8.3809099e-05 0.00027777694 -0.00027181844 -13.80407 0 957500 -13.80407 -13.80407 -8.397115e-05 -5.363646e-05 -7.5942099e-05 -0.00012233489 -13.80407 0 957600 -13.80407 -13.80407 -0.00010405022 -4.3611789e-05 -0.00012833079 -0.00014020807 -13.80407 0 957700 -13.80407 -13.80407 4.3590539e-06 -5.6766552e-09 2.9735183e-06 1.010932e-05 -13.80407 0 957717 -13.80407 -13.80407 -2.3531642e-06 1.2665538e-06 2.6818976e-07 -8.5942361e-06 -13.80407 0 Loop time of 36.3753 on 1 procs for 1788 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8026262142 -13.8040704801 -13.8040704801 Force two-norm initial, final = 0.15611 4.59653e-08 Force max component initial, final = 0.152318 2.78163e-08 Final line search alpha, max atom move = 0.5 1.39082e-08 Iterations, force evaluations = 1788 3574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.522 | 35.522 | 35.522 | 0.0 | 97.65 Neigh | 0.13981 | 0.13981 | 0.13981 | 0.0 | 0.38 Comm | 0.18838 | 0.18838 | 0.18838 | 0.0 | 0.52 Output | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.00 Modify | 0.0025206 | 0.0025206 | 0.0025206 | 0.0 | 0.01 Other | | 0.5224 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137414 ave 137414 max 137414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137414 Ave neighs/atom = 1184.6 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 : 957717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957717 -13.813996 -13.813996 -15.374065 -6.1070179 3.7306406 -43.745817 -13.813996 0 957800 -13.815231 -13.815231 -0.051269774 -0.76855047 -0.40801504 1.0227562 -13.815231 0 957900 -13.81527 -13.81527 0.063372209 0.092961705 0.025499704 0.071655218 -13.81527 0 958000 -13.81527 -13.81527 0.027366623 0.027136467 0.028937275 0.026026128 -13.81527 0 958100 -13.81527 -13.81527 0.00059608828 0.00014621387 8.1175575e-05 0.0015608754 -13.81527 0 958200 -13.81527 -13.81527 -0.00012379241 0.00086636345 0.00028052386 -0.0015182645 -13.81527 0 958300 -13.81527 -13.81527 9.9778587e-05 0.0001018293 0.00012084605 7.6660415e-05 -13.81527 0 958382 -13.81527 -13.81527 2.1579658e-05 2.635215e-05 3.6977612e-05 1.4092119e-06 -13.81527 0 Loop time of 13.3181 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8139962093 -13.8152698674 -13.8152698674 Force two-norm initial, final = 0.146354 1.49125e-07 Force max component initial, final = 0.141486 1.19524e-07 Final line search alpha, max atom move = 1 1.19524e-07 Iterations, force evaluations = 665 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.938 | 12.938 | 12.938 | 0.0 | 97.15 Neigh | 0.11563 | 0.11563 | 0.11563 | 0.0 | 0.87 Comm | 0.072789 | 0.072789 | 0.072789 | 0.0 | 0.55 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.01 Other | | 0.1906 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137654 ave 137654 max 137654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137654 Ave neighs/atom = 1186.67 Neighbor list builds = 53 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958382 -13.823796 -13.823796 -13.097559 -8.5983857 5.8035348 -36.497826 -13.823796 0 958400 -13.824553 -13.824553 -12.56671 -17.137413 -4.7982774 -15.76444 -13.824553 0 958500 -13.824682 -13.824682 0.026669829 -0.15080824 0.16071012 0.070107611 -13.824682 0 958600 -13.824683 -13.824683 0.010635936 -0.043812406 0.026930249 0.048789966 -13.824683 0 958700 -13.824683 -13.824683 0.016466678 0.022508062 0.028694389 -0.001802417 -13.824683 0 958800 -13.824683 -13.824683 -0.00025780285 0.00038666667 0.00015724133 -0.0013173165 -13.824683 0 958900 -13.824683 -13.824683 -4.7427258e-06 -3.4630977e-05 -3.7362138e-05 5.7764938e-05 -13.824683 0 959000 -13.824683 -13.824683 2.4995278e-05 2.909288e-05 3.3124727e-05 1.2768227e-05 -13.824683 0 959094 -13.824683 -13.824683 -4.5138726e-08 -4.2233008e-08 -4.6099535e-08 -4.7083636e-08 -13.824683 0 Loop time of 14.4744 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8237960338 -13.8246827442 -13.8246827442 Force two-norm initial, final = 0.125152 5.50138e-10 Force max component initial, final = 0.117978 1.52216e-10 Final line search alpha, max atom move = 0.5 7.61078e-11 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.092 | 14.092 | 14.092 | 0.0 | 97.36 Neigh | 0.094973 | 0.094973 | 0.094973 | 0.0 | 0.66 Comm | 0.077833 | 0.077833 | 0.077833 | 0.0 | 0.54 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.01 Other | | 0.2087 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137702 ave 137702 max 137702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137702 Ave neighs/atom = 1187.09 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 : 959094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959094 -13.830631 -13.830631 -9.0279062 -10.695661 8.315141 -24.703199 -13.830631 0 959100 -13.830896 -13.830896 -6.3682165 -9.825975 -4.1241648 -5.1545096 -13.830896 0 959200 -13.831035 -13.831035 -0.48580792 -0.29006626 -0.65820956 -0.50914795 -13.831035 0 959300 -13.831036 -13.831036 0.15393169 0.30718032 0.05989167 0.094723087 -13.831036 0 959400 -13.831037 -13.831037 0.12987287 0.085926325 0.22604179 0.077650501 -13.831037 0 959500 -13.831038 -13.831038 -0.050707719 -0.058015917 -0.057807923 -0.036299318 -13.831038 0 959600 -13.831038 -13.831038 0.0026714589 -0.011098524 -0.015340544 0.034453445 -13.831038 0 959700 -13.831038 -13.831038 0.015925476 0.016746154 0.014984934 0.01604534 -13.831038 0 959800 -13.831038 -13.831038 0.0047047491 0.0048913993 0.0047335036 0.0044893443 -13.831038 0 959900 -13.831038 -13.831038 0.003055131 0.0026873816 0.0038229249 0.0026550866 -13.831038 0 960000 -13.831038 -13.831038 0.0008216818 -2.2698426e-05 0.0016161743 0.00087156955 -13.831038 0 960100 -13.831038 -13.831038 9.5143112e-06 -1.4560728e-05 3.3085662e-05 1.0018e-05 -13.831038 0 960155 -13.831038 -13.831038 -7.2346473e-09 2.275628e-07 -2.4192527e-07 -7.3414725e-09 -13.831038 0 Loop time of 21.6269 on 1 procs for 1061 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8306313869 -13.831038452 -13.831038452 Force two-norm initial, final = 0.0926314 3.50674e-08 Force max component initial, final = 0.0798167 7.04069e-09 Final line search alpha, max atom move = 0.5 3.52035e-09 Iterations, force evaluations = 1061 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.113 | 21.113 | 21.113 | 0.0 | 97.62 Neigh | 0.086538 | 0.086538 | 0.086538 | 0.0 | 0.40 Comm | 0.11258 | 0.11258 | 0.11258 | 0.0 | 0.52 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.00 Modify | 0.0014815 | 0.0014815 | 0.0014815 | 0.0 | 0.01 Other | | 0.3131 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137761 ave 137761 max 137761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137761 Ave neighs/atom = 1187.59 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960155 -13.833569 -13.833569 -3.8294302 -11.881364 10.708964 -10.31589 -13.833569 0 960200 -13.833642 -13.833642 0.33582734 0.64735242 0.064110317 0.29601928 -13.833642 0 960300 -13.833646 -13.833646 0.21903445 0.16618576 0.4160417 0.074875894 -13.833646 0 960400 -13.833646 -13.833646 -0.13231835 -0.20017002 -0.16116059 -0.03562444 -13.833646 0 960500 -13.833647 -13.833647 -0.023301829 -0.063127851 -0.026288198 0.019510562 -13.833647 0 960600 -13.833647 -13.833647 -0.0012546549 -0.0051559149 0.0047733657 -0.0033814155 -13.833647 0 960700 -13.833647 -13.833647 -1.8787003e-05 -7.3823082e-06 -4.6278182e-05 -2.7005192e-06 -13.833647 0 960800 -13.833647 -13.833647 -1.1842628e-05 -4.1237537e-05 -3.2550593e-06 8.9647107e-06 -13.833647 0 960861 -13.833647 -13.833647 1.7501542e-11 -1.8072687e-08 -4.4587637e-09 2.2583955e-08 -13.833647 0 Loop time of 14.0619 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8335693277 -13.8336465928 -13.8336465928 Force two-norm initial, final = 0.0619018 3.56432e-09 Force max component initial, final = 0.038378 5.42054e-10 Final line search alpha, max atom move = 0.5 2.71027e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.768 | 13.768 | 13.768 | 0.0 | 97.91 Neigh | 0.018398 | 0.018398 | 0.018398 | 0.0 | 0.13 Comm | 0.071429 | 0.071429 | 0.071429 | 0.0 | 0.51 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.00 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.01 Other | | 0.2033 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137921 ave 137921 max 137921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137921 Ave neighs/atom = 1188.97 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 : 960861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960861 -13.832778 -13.832778 1.3201374 -11.85082 12.305561 3.5056706 -13.832778 0 960900 -13.832796 -13.832796 -0.059262738 0.071592976 -0.17153409 -0.077847097 -13.832796 0 961000 -13.832796 -13.832796 -0.0020299426 -0.007707927 0.0043810353 -0.0027629362 -13.832796 0 961100 -13.832796 -13.832796 -0.0019710222 -0.0052614181 0.0027989984 -0.0034506469 -13.832796 0 961200 -13.832796 -13.832796 -0.00028654493 -0.00033031192 -8.0108648e-05 -0.00044921422 -13.832796 0 961216 -13.832796 -13.832796 3.159398e-08 -1.2658796e-07 7.0166269e-07 -4.8029279e-07 -13.832796 0 Loop time of 7.0096 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.832777734 -13.832795819 -13.832795819 Force two-norm initial, final = 0.0563807 9.42277e-08 Force max component initial, final = 0.0397436 1.93688e-08 Final line search alpha, max atom move = 0.5 9.68442e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8667 | 6.8667 | 6.8667 | 0.0 | 97.96 Neigh | 0.0053329 | 0.0053329 | 0.0053329 | 0.0 | 0.08 Comm | 0.035597 | 0.035597 | 0.035597 | 0.0 | 0.51 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.01 Other | | 0.1013 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137865 ave 137865 max 137865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137865 Ave neighs/atom = 1188.49 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 : 961216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961216 -13.829409 -13.829409 5.134152 -10.863987 12.657703 13.608739 -13.829409 0 961300 -13.829527 -13.829527 0.12250551 0.18854478 0.06459899 0.11437277 -13.829527 0 961400 -13.829527 -13.829527 0.00035409506 -0.0094147927 0.017743394 -0.0072663165 -13.829527 0 961500 -13.829527 -13.829527 -0.018797215 -0.026658273 0.0042648297 -0.033998202 -13.829527 0 961600 -13.829527 -13.829527 0.00045102266 0.0016534075 0.00087853807 -0.0011788776 -13.829527 0 961700 -13.829527 -13.829527 9.068346e-05 0.00011617347 0.00010254153 5.3335383e-05 -13.829527 0 961800 -13.829527 -13.829527 4.6836035e-07 2.8615775e-07 3.08712e-07 8.102113e-07 -13.829527 0 961900 -13.829527 -13.829527 2.1342e-09 -2.605987e-08 -6.5787817e-09 3.9041252e-08 -13.829527 0 961922 -13.829527 -13.829527 1.4015607e-11 7.2683151e-10 -7.1654897e-10 3.1764279e-11 -13.829527 0 Loop time of 14.1765 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8294085097 -13.8295272034 -13.8295272034 Force two-norm initial, final = 0.0701869 4.1613e-11 Force max component initial, final = 0.0439542 8.81502e-12 Final line search alpha, max atom move = 0.5 4.40751e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.872 | 13.872 | 13.872 | 0.0 | 97.85 Neigh | 0.026057 | 0.026057 | 0.026057 | 0.0 | 0.18 Comm | 0.072654 | 0.072654 | 0.072654 | 0.0 | 0.51 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.01 Other | | 0.2049 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137673 ave 137673 max 137673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137673 Ave neighs/atom = 1186.84 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 : 961922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961922 -13.824849 -13.824849 7.21112 -9.1628966 11.855141 18.941115 -13.824849 0 962000 -13.825059 -13.825059 0.035249657 -0.0094118292 0.11722301 -0.0020622102 -13.825059 0 962100 -13.825062 -13.825062 0.025558116 0.12821163 0.039324188 -0.090861469 -13.825062 0 962200 -13.825062 -13.825062 0.0084641178 -0.014864172 0.041429058 -0.0011725327 -13.825062 0 962300 -13.825062 -13.825062 -0.00091754513 0.0034586348 -0.005039756 -0.0011715141 -13.825062 0 962400 -13.825062 -13.825062 0.00058746761 0.0012327744 0.00083651459 -0.00030688612 -13.825062 0 962500 -13.825062 -13.825062 0.0002167501 0.00064457622 0.00081277959 -0.00080710551 -13.825062 0 962600 -13.825062 -13.825062 -4.979933e-05 0.00014511218 0.00019594394 -0.00049045411 -13.825062 0 962628 -13.825062 -13.825062 -9.8245312e-07 -4.6160789e-07 -1.2852554e-06 -1.2004961e-06 -13.825062 0 Loop time of 14.2276 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8248490378 -13.8250616593 -13.8250616593 Force two-norm initial, final = 0.0791285 1.14863e-07 Force max component initial, final = 0.0611858 2.10409e-08 Final line search alpha, max atom move = 0.5 1.05205e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.903 | 13.903 | 13.903 | 0.0 | 97.72 Neigh | 0.044733 | 0.044733 | 0.044733 | 0.0 | 0.31 Comm | 0.073123 | 0.073123 | 0.073123 | 0.0 | 0.51 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.00 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.01 Other | | 0.205 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137673 ave 137673 max 137673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137673 Ave neighs/atom = 1186.84 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 : 962628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962628 -13.820161 -13.820161 7.5914523 -7.470774 10.24425 20.000881 -13.820161 0 962700 -13.820389 -13.820389 -0.3666739 0.77939733 -0.48765614 -1.3917629 -13.820389 0 962800 -13.820392 -13.820392 -0.052924084 -0.025907287 -0.086392347 -0.046472619 -13.820392 0 962900 -13.820392 -13.820392 -0.0010320325 0.00068844663 -0.0007418782 -0.003042666 -13.820392 0 962983 -13.820392 -13.820392 3.977349e-07 -1.2196406e-05 1.1623013e-05 1.7665972e-06 -13.820392 0 Loop time of 7.04554 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8201608451 -13.8203916351 -13.8203916351 Force two-norm initial, final = 0.0777616 5.43474e-07 Force max component initial, final = 0.0646226 1.19193e-07 Final line search alpha, max atom move = 0.5 5.95966e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8545 | 6.8545 | 6.8545 | 0.0 | 97.29 Neigh | 0.051904 | 0.051904 | 0.051904 | 0.0 | 0.74 Comm | 0.038144 | 0.038144 | 0.038144 | 0.0 | 0.54 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.00 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.01 Other | | 0.1004 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137473 ave 137473 max 137473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137473 Ave neighs/atom = 1185.11 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 : 962983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962983 -13.815998 -13.815998 6.8787025 -5.7221752 8.2373908 18.120892 -13.815998 0 963000 -13.816156 -13.816156 -0.835113 -0.38598606 -1.4573356 -0.66201732 -13.816156 0 963100 -13.816183 -13.816183 -0.041353348 -0.41875543 0.052761187 0.2419342 -13.816183 0 963200 -13.816184 -13.816184 -0.12868428 -0.20000276 -0.10426488 -0.081785196 -13.816184 0 963300 -13.816184 -13.816184 -0.05522522 -0.11053749 -0.10362229 0.048484124 -13.816184 0 963400 -13.816185 -13.816185 0.026224929 0.1147097 -0.0098058564 -0.026229063 -13.816185 0 963500 -13.816185 -13.816185 0.035267506 0.072379622 -0.0072225592 0.040645456 -13.816185 0 963600 -13.816185 -13.816185 0.0067978773 -0.0028484132 0.01012695 0.013115095 -13.816185 0 963700 -13.816185 -13.816185 0.00064448333 0.00055732424 0.00070001599 0.00067610976 -13.816185 0 963800 -13.816185 -13.816185 -2.8734655e-05 5.7572922e-05 -8.7950056e-05 -5.5826831e-05 -13.816185 0 963900 -13.816185 -13.816185 -6.7099397e-07 -3.3024164e-06 2.4182857e-06 -1.1288512e-06 -13.816185 0 964000 -13.816185 -13.816185 2.4192645e-06 3.4364352e-06 1.2100794e-06 2.6112788e-06 -13.816185 0 964040 -13.816185 -13.816185 5.6061916e-10 -2.0133484e-10 -2.2712258e-10 2.1103149e-09 -13.816185 0 Loop time of 21.3637 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8159975774 -13.8161845832 -13.8161845832 Force two-norm initial, final = 0.0680867 1.10587e-09 Force max component initial, final = 0.0585614 2.07488e-10 Final line search alpha, max atom move = 0.5 1.03744e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.893 | 20.893 | 20.893 | 0.0 | 97.80 Neigh | 0.053919 | 0.053919 | 0.053919 | 0.0 | 0.25 Comm | 0.10905 | 0.10905 | 0.10905 | 0.0 | 0.51 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.00 Modify | 0.0014482 | 0.0014482 | 0.0014482 | 0.0 | 0.01 Other | | 0.3059 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137377 ave 137377 max 137377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137377 Ave neighs/atom = 1184.28 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 : 964040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964040 -13.812719 -13.812719 5.4915884 -4.0515479 6.0904234 14.43589 -13.812719 0 964100 -13.812835 -13.812835 -0.015648271 0.026701649 -0.064822213 -0.0088242478 -13.812835 0 964200 -13.812838 -13.812838 0.0363865 0.064087828 0.0045495873 0.040522083 -13.812838 0 964300 -13.812838 -13.812838 -0.0098468967 -0.012599059 -0.0021247742 -0.014816857 -13.812838 0 964395 -13.812838 -13.812838 -5.5932684e-06 1.9799951e-05 -3.5646093e-05 -9.336627e-07 -13.812838 0 Loop time of 7.24368 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8127194283 -13.812837897 -13.812837897 Force two-norm initial, final = 0.0532346 7.05329e-07 Force max component initial, final = 0.0466621 1.45023e-07 Final line search alpha, max atom move = 0.5 7.25114e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0863 | 7.0863 | 7.0863 | 0.0 | 97.83 Neigh | 0.014724 | 0.014724 | 0.014724 | 0.0 | 0.20 Comm | 0.037598 | 0.037598 | 0.037598 | 0.0 | 0.52 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.01 Other | | 0.1045 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137297 ave 137297 max 137297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137297 Ave neighs/atom = 1183.59 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 : 964395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964395 -13.810514 -13.810514 3.7165978 -2.5836334 3.9595998 9.773827 -13.810514 0 964400 -13.810547 -13.810547 -8.7714657 -12.47287 -4.7164254 -9.125102 -13.810547 0 964500 -13.810566 -13.810566 0.031173472 0.16661814 0.15258454 -0.22568226 -13.810566 0 964600 -13.810568 -13.810568 -0.1562409 -0.30940113 -0.0010570235 -0.15826454 -13.810568 0 964700 -13.810568 -13.810568 0.016487263 -0.0087425183 -0.088166294 0.1463706 -13.810568 0 964800 -13.810568 -13.810568 -0.00064962907 0.0031921702 -0.010410679 0.0052696211 -13.810568 0 964900 -13.810568 -13.810568 0.013192991 0.015405379 -0.0042516551 0.02842525 -13.810568 0 965000 -13.810568 -13.810568 0.00022608604 0.00034375169 0.00011214194 0.00022236448 -13.810568 0 965050 -13.810568 -13.810568 2.9084251e-05 1.8142453e-05 4.2673211e-05 2.6437088e-05 -13.810568 0 Loop time of 13.1579 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8105137665 -13.8105682689 -13.8105682689 Force two-norm initial, final = 0.0357244 1.97893e-07 Force max component initial, final = 0.0315979 1.37972e-07 Final line search alpha, max atom move = 1 1.37972e-07 Iterations, force evaluations = 655 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.881 | 12.881 | 12.881 | 0.0 | 97.90 Neigh | 0.017606 | 0.017606 | 0.017606 | 0.0 | 0.13 Comm | 0.067903 | 0.067903 | 0.067903 | 0.0 | 0.52 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.01 Other | | 0.1899 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137297 ave 137297 max 137297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137297 Ave neighs/atom = 1183.59 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 : 965050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965050 -13.80947 -13.80947 1.7597175 -1.1935724 1.8462658 4.6264593 -13.80947 0 965100 -13.809482 -13.809482 -0.069342312 -0.040545801 -0.078198079 -0.089283056 -13.809482 0 965200 -13.809482 -13.809482 -0.024916551 -0.035779468 -0.085694582 0.046724396 -13.809482 0 965300 -13.809482 -13.809482 -0.020794545 -0.019784492 -0.0074133734 -0.03518577 -13.809482 0 965400 -13.809482 -13.809482 -0.0075983071 -0.00271545 -0.0059821294 -0.014097342 -13.809482 0 965500 -13.809482 -13.809482 0.00031199527 0.0099967554 -0.0069502242 -0.0021105454 -13.809482 0 965600 -13.809482 -13.809482 0.000978926 0.0040863736 -0.0020095276 0.00085993204 -13.809482 0 965700 -13.809482 -13.809482 -0.0022218834 -0.00020235989 -0.0052704514 -0.0011928389 -13.809482 0 965800 -13.809482 -13.809482 7.1801219e-05 -3.6657528e-05 7.415421e-05 0.00017790697 -13.809482 0 965868 -13.809482 -13.809482 -1.8275838e-05 -1.0409862e-05 -3.4898745e-05 -9.5189081e-06 -13.809482 0 Loop time of 16.4872 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 = -13.8094698589 -13.8094822955 -13.8094822955 Force two-norm initial, final = 0.0168591 1.58798e-07 Force max component initial, final = 0.0149587 1.12843e-07 Final line search alpha, max atom move = 1 1.12843e-07 Iterations, force evaluations = 818 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.153 | 16.153 | 16.153 | 0.0 | 97.97 Neigh | 0.009207 | 0.009207 | 0.009207 | 0.0 | 0.06 Comm | 0.084414 | 0.084414 | 0.084414 | 0.0 | 0.51 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.01 Other | | 0.2392 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137313 ave 137313 max 137313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137313 Ave neighs/atom = 1183.73 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965868 -13.809621 -13.809621 -0.21450599 0.14043047 -0.20955881 -0.57438965 -13.809621 0 965900 -13.809621 -13.809621 -0.0043559241 -0.0030930206 -0.0014603973 -0.0085143544 -13.809621 0 966000 -13.809621 -13.809621 -0.00019594125 -0.00020453535 -0.00025401835 -0.00012927006 -13.809621 0 966100 -13.809621 -13.809621 -9.2054403e-05 0.00010669066 -0.00015964565 -0.00022320822 -13.809621 0 966200 -13.809621 -13.809621 6.3932385e-06 7.5911457e-06 9.1057331e-06 2.4828369e-06 -13.809621 0 966223 -13.809621 -13.809621 -9.2523888e-09 -1.2523827e-08 -8.2543633e-10 -1.4407903e-08 -13.809621 0 Loop time of 7.12848 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8096211561 -13.8096213512 -13.8096213512 Force two-norm initial, final = 0.00206514 5.13235e-09 Force max component initial, final = 0.00185727 8.94849e-10 Final line search alpha, max atom move = 0.5 4.47425e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9883 | 6.9883 | 6.9883 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03617 | 0.03617 | 0.03617 | 0.0 | 0.51 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.01 Other | | 0.1034 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137415 ave 137415 max 137415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137415 Ave neighs/atom = 1184.61 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966223 -13.810962 -13.810962 -2.0999019 1.5014065 -2.1687952 -5.6323169 -13.810962 0 966300 -13.810981 -13.810981 0.018686339 0.020649521 0.018093784 0.017315712 -13.810981 0 966400 -13.810981 -13.810981 -0.011193715 -0.024522291 -0.019405958 0.010347103 -13.810981 0 966500 -13.810981 -13.810981 -0.0020492709 -0.0037364686 -0.00066125869 -0.0017500854 -13.810981 0 966600 -13.810981 -13.810981 0.0025861611 0.0031050855 0.00092081259 0.0037325851 -13.810981 0 966700 -13.810981 -13.810981 0.00016588646 0.0014093424 -0.00108622 0.000174537 -13.810981 0 966800 -13.810981 -13.810981 -1.2546122e-05 5.0353529e-06 -3.1807398e-05 -1.086632e-05 -13.810981 0 966900 -13.810981 -13.810981 -1.6370389e-05 -2.341737e-06 -1.1950166e-05 -3.4819264e-05 -13.810981 0 966929 -13.810981 -13.810981 -3.5392561e-10 8.3108072e-09 -1.7926142e-09 -7.5799698e-09 -13.810981 0 Loop time of 14.3855 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8109624728 -13.8109814604 -13.8109814604 Force two-norm initial, final = 0.0204706 1.43902e-09 Force max component initial, final = 0.0182118 3.01545e-10 Final line search alpha, max atom move = 0.5 1.50773e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.078 | 14.078 | 14.078 | 0.0 | 97.86 Neigh | 0.02368 | 0.02368 | 0.02368 | 0.0 | 0.16 Comm | 0.074248 | 0.074248 | 0.074248 | 0.0 | 0.52 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.01 Other | | 0.2084 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137375 ave 137375 max 137375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137375 Ave neighs/atom = 1184.27 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 : 966929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966929 -13.813444 -13.813444 -3.8815234 2.8399643 -4.1479955 -10.336539 -13.813444 0 967000 -13.813508 -13.813508 -0.29271211 -0.36383874 -0.029086611 -0.48521098 -13.813508 0 967100 -13.813509 -13.813509 0.017519133 -0.0095322065 -0.0054379198 0.067527524 -13.813509 0 967200 -13.813509 -13.813509 0.0002753681 0.075338841 -0.047353106 -0.027159631 -13.813509 0 967300 -13.813509 -13.813509 -0.0003051175 -0.0071896342 0.0049841659 0.0012901158 -13.813509 0 967400 -13.813509 -13.813509 -0.0011515799 0.0035645667 5.7522494e-07 -0.0070198817 -13.813509 0 967500 -13.813509 -13.813509 0.00017742725 0.00052612721 -8.8117771e-05 9.4272312e-05 -13.813509 0 967600 -13.813509 -13.813509 9.6798745e-06 -7.7764476e-06 5.9515994e-06 3.0864472e-05 -13.813509 0 967645 -13.813509 -13.813509 3.7280664e-07 9.9692745e-07 3.9520059e-07 -2.7370813e-07 -13.813509 0 Loop time of 14.1143 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8134441834 -13.8135091759 -13.8135091759 Force two-norm initial, final = 0.0378212 4.93636e-09 Force max component initial, final = 0.0334203 3.22274e-09 Final line search alpha, max atom move = 0.5 1.61137e-09 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.813 | 13.813 | 13.813 | 0.0 | 97.87 Neigh | 0.024407 | 0.024407 | 0.024407 | 0.0 | 0.17 Comm | 0.071868 | 0.071868 | 0.071868 | 0.0 | 0.51 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.01 Other | | 0.2036 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137335 ave 137335 max 137335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137335 Ave neighs/atom = 1183.92 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 : 967645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967645 -13.816951 -13.816951 -5.3907176 4.2164831 -6.0529739 -14.335662 -13.816951 0 967700 -13.817076 -13.817076 -0.49757094 -1.562286 0.0041546514 0.065418506 -13.817076 0 967800 -13.817079 -13.817079 -0.055616546 -0.055159631 -0.065033789 -0.046656217 -13.817079 0 967900 -13.817079 -13.817079 -0.012203281 -0.020412352 -0.0026946537 -0.013502838 -13.817079 0 968000 -13.817079 -13.817079 0.0014231068 0.0007583888 0.0022989291 0.0012120025 -13.817079 0 968100 -13.817079 -13.817079 0.001249683 0.00094934922 -7.839085e-05 0.0028780905 -13.817079 0 968200 -13.817079 -13.817079 0.00011088879 -7.1770433e-05 0.00040030148 4.1353281e-06 -13.817079 0 968300 -13.817079 -13.817079 7.9616678e-06 2.1423506e-05 9.2040854e-06 -6.7425882e-06 -13.817079 0 968351 -13.817079 -13.817079 -3.3801536e-09 -1.1717224e-08 6.9023742e-09 -5.3256107e-09 -13.817079 0 Loop time of 14.0569 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8169512179 -13.8170790884 -13.8170790884 Force two-norm initial, final = 0.0530333 9.76152e-10 Force max component initial, final = 0.0463445 2.319e-10 Final line search alpha, max atom move = 0.5 1.1595e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.741 | 13.741 | 13.741 | 0.0 | 97.76 Neigh | 0.038642 | 0.038642 | 0.038642 | 0.0 | 0.27 Comm | 0.073188 | 0.073188 | 0.073188 | 0.0 | 0.52 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.01 Other | | 0.2025 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137303 ave 137303 max 137303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137303 Ave neighs/atom = 1183.65 Neighbor list builds = 17 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 : 968351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968351 -13.821251 -13.821251 -6.5493044 5.5783146 -7.9057937 -17.320434 -13.821251 0 968400 -13.821434 -13.821434 0.24186925 -0.48417709 0.90255921 0.30722562 -13.821434 0 968500 -13.821438 -13.821438 0.16340131 0.50696949 0.31334723 -0.33011278 -13.821438 0 968600 -13.821439 -13.821439 0.0941538 -0.022789831 0.32505567 -0.019804441 -13.821439 0 968700 -13.82144 -13.82144 0.047105974 -0.053398561 0.086965122 0.10775136 -13.82144 0 968800 -13.821441 -13.821441 -0.011921677 0.0017460554 -0.024040008 -0.01347108 -13.821441 0 968900 -13.821441 -13.821441 -0.0006476459 -0.0010119724 -0.00083275427 -9.8211047e-05 -13.821441 0 969000 -13.821441 -13.821441 -1.7732635e-06 -1.7812974e-06 1.1135582e-06 -4.6520513e-06 -13.821441 0 969069 -13.821441 -13.821441 3.9498086e-11 1.1588386e-08 -1.9589447e-08 8.1195553e-09 -13.821441 0 Loop time of 14.3785 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8212512619 -13.8214406185 -13.8214406185 Force two-norm initial, final = 0.0652133 3.0895e-10 Force max component initial, final = 0.0559839 7.46127e-11 Final line search alpha, max atom move = 0.5 3.73063e-11 Iterations, force evaluations = 718 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.044 | 14.044 | 14.044 | 0.0 | 97.67 Neigh | 0.051948 | 0.051948 | 0.051948 | 0.0 | 0.36 Comm | 0.074729 | 0.074729 | 0.074729 | 0.0 | 0.52 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.01 Other | | 0.207 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 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 : 969069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969069 -13.825925 -13.825925 -6.9793298 7.1431646 -9.6330399 -18.448114 -13.825925 0 969100 -13.826123 -13.826123 -0.26306117 -0.86234449 0.36978136 -0.29662039 -13.826123 0 969200 -13.826142 -13.826142 -0.30846596 -0.38675473 -0.38677539 -0.15186775 -13.826142 0 969300 -13.826143 -13.826143 -0.052528355 -0.10144627 -0.076782477 0.02064368 -13.826143 0 969400 -13.826144 -13.826144 -0.053311573 -0.10252652 -0.1087272 0.051319 -13.826144 0 969500 -13.826145 -13.826145 0.008823621 -0.030689501 0.0063377996 0.050822565 -13.826145 0 969600 -13.826145 -13.826145 0.001028419 0.0013625277 -0.0010563257 0.002779055 -13.826145 0 969700 -13.826145 -13.826145 0.0024871529 0.001646688 0.0036310754 0.0021836952 -13.826145 0 969800 -13.826145 -13.826145 0.00040583968 -0.00039560324 0.0012648519 0.00034827036 -13.826145 0 969900 -13.826145 -13.826145 -2.9411817e-05 -0.00031794128 0.00015403957 7.5666262e-05 -13.826145 0 970000 -13.826145 -13.826145 -1.7103373e-09 1.89291e-06 -3.325756e-06 1.427715e-06 -13.826145 0 970100 -13.826145 -13.826145 -7.4751166e-09 3.0855119e-09 -1.9435854e-08 -6.0750083e-09 -13.826145 0 970124 -13.826145 -13.826145 4.8744367e-09 2.6157743e-08 -1.0791092e-08 -7.4334065e-10 -13.826145 0 Loop time of 21.1867 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.825925068 -13.8261446961 -13.8261446961 Force two-norm initial, final = 0.0722333 9.48135e-11 Force max component initial, final = 0.0596163 8.44977e-11 Final line search alpha, max atom move = 1 8.44977e-11 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.734 | 20.734 | 20.734 | 0.0 | 97.86 Neigh | 0.036835 | 0.036835 | 0.036835 | 0.0 | 0.17 Comm | 0.10812 | 0.10812 | 0.10812 | 0.0 | 0.51 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.0014555 | 0.0014555 | 0.0014555 | 0.0 | 0.01 Other | | 0.3059 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137399 ave 137399 max 137399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137399 Ave neighs/atom = 1184.47 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 : 970124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970124 -13.830267 -13.830267 -6.3628295 8.7671169 -11.045197 -16.810408 -13.830267 0 970200 -13.830449 -13.830449 2.1711252 2.4687975 1.8777216 2.1668565 -13.830449 0 970300 -13.830454 -13.830454 -0.018948058 -0.0023301678 -0.022893422 -0.031620582 -13.830454 0 970400 -13.830454 -13.830454 -0.019204421 -0.019551395 0.039528331 -0.077590199 -13.830454 0 970500 -13.830454 -13.830454 0.0020459116 0.011587901 -0.0029864224 -0.0024637439 -13.830454 0 970600 -13.830454 -13.830454 -0.00013522217 -0.00058669219 0.0007549979 -0.00057397222 -13.830454 0 970700 -13.830454 -13.830454 -1.0460314e-05 9.743623e-06 -4.2089469e-06 -3.6915618e-05 -13.830454 0 970800 -13.830454 -13.830454 -2.3145662e-06 1.3251266e-06 -4.0556122e-06 -4.2132131e-06 -13.830454 0 970830 -13.830454 -13.830454 1.5316027e-09 -8.0224133e-08 1.9888704e-08 6.4930238e-08 -13.830454 0 Loop time of 14.368 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8302669107 -13.8304542686 -13.8304542686 Force two-norm initial, final = 0.0718451 9.91474e-09 Force max component initial, final = 0.0543119 2.33732e-09 Final line search alpha, max atom move = 0.5 1.16866e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.037 | 14.037 | 14.037 | 0.0 | 97.69 Neigh | 0.045762 | 0.045762 | 0.045762 | 0.0 | 0.32 Comm | 0.075474 | 0.075474 | 0.075474 | 0.0 | 0.53 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.01 Other | | 0.2089 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137559 ave 137559 max 137559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137559 Ave neighs/atom = 1185.85 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 : 970830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970830 -13.833218 -13.833218 -4.2241517 10.450287 -11.944969 -11.177773 -13.833218 0 970900 -13.833304 -13.833304 0.10549416 0.28438291 0.081535458 -0.04943587 -13.833304 0 971000 -13.833306 -13.833306 0.04192191 0.22215143 -0.065511558 -0.030874139 -13.833306 0 971100 -13.833307 -13.833307 0.044959905 -0.042235159 0.095274123 0.081840752 -13.833307 0 971200 -13.833307 -13.833307 -0.089534096 -0.18023187 -0.23824426 0.14987384 -13.833307 0 971300 -13.833307 -13.833307 -0.005917128 -0.014681171 -0.0072874169 0.0042172039 -13.833307 0 971400 -13.833307 -13.833307 -6.1852167e-05 -0.00010287613 -0.00016546443 8.2784059e-05 -13.833307 0 971500 -13.833307 -13.833307 -8.5575746e-05 -0.00017559869 -0.00025201148 0.00017088293 -13.833307 0 971542 -13.833307 -13.833307 1.2882115e-05 1.0450719e-05 1.4857906e-05 1.3337719e-05 -13.833307 0 Loop time of 14.3313 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8332180053 -13.8333068287 -13.8333068287 Force two-norm initial, final = 0.0631913 1.22143e-07 Force max component initial, final = 0.0385847 4.79989e-08 Final line search alpha, max atom move = 0.5 2.39995e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.022 | 14.022 | 14.022 | 0.0 | 97.84 Neigh | 0.02649 | 0.02649 | 0.02649 | 0.0 | 0.18 Comm | 0.074049 | 0.074049 | 0.074049 | 0.0 | 0.52 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.01 Other | | 0.2078 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137583 ave 137583 max 137583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137583 Ave neighs/atom = 1186.06 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 : 971542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971542 -13.833463 -13.833463 -0.23540822 11.925318 -12.000558 -0.63098531 -13.833463 0 971600 -13.833474 -13.833474 -0.0010113045 -0.0030886462 -0.0015947632 0.0016494959 -13.833474 0 971700 -13.833474 -13.833474 -3.4692048e-05 0.0021740792 -1.4607565e-05 -0.0022635478 -13.833474 0 971800 -13.833474 -13.833474 1.2722241e-05 4.6960444e-05 1.1158098e-05 -1.9951819e-05 -13.833474 0 971897 -13.833474 -13.833474 -7.395499e-11 -1.222709e-08 1.7529691e-08 -5.5244655e-09 -13.833474 0 Loop time of 7.05438 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8334630715 -13.8334739501 -13.8334739501 Force two-norm initial, final = 0.0546822 7.87624e-10 Force max component initial, final = 0.0387593 1.93597e-10 Final line search alpha, max atom move = 0.5 9.67984e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9149 | 6.9149 | 6.9149 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035911 | 0.035911 | 0.035911 | 0.0 | 0.51 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.00 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.01 Other | | 0.1029 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137589 ave 137589 max 137589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137589 Ave neighs/atom = 1186.11 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971897 -13.829898 -13.829898 5.3915569 12.626447 -10.963211 14.511435 -13.829898 0 971900 -13.829916 -13.829916 1.5404647 -0.36759363 -0.87535713 5.864345 -13.829916 0 972000 -13.830031 -13.830031 -0.0040224618 -0.024411859 0.2389415 -0.22659702 -13.830031 0 972100 -13.830032 -13.830032 0.0024785291 -0.042141732 0.036347122 0.013230198 -13.830032 0 972200 -13.830032 -13.830032 -0.012069916 -0.016812275 -0.024785761 0.0053882885 -13.830032 0 972300 -13.830032 -13.830032 0.00060260365 2.7906958e-05 -0.00091596953 0.0026958735 -13.830032 0 972338 -13.830032 -13.830032 0.0021290882 -0.00011056884 0.003981949 0.0025158844 -13.830032 0 Loop time of 8.92518 on 1 procs for 441 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8298978464 -13.8300315404 -13.8300315404 Force two-norm initial, final = 0.0722328 1.57067e-05 Force max component initial, final = 0.0468686 1.28662e-05 Final line search alpha, max atom move = 1 1.28662e-05 Iterations, force evaluations = 441 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7216 | 8.7216 | 8.7216 | 0.0 | 97.72 Neigh | 0.026795 | 0.026795 | 0.026795 | 0.0 | 0.30 Comm | 0.0465 | 0.0465 | 0.0465 | 0.0 | 0.52 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.01 Other | | 0.1295 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137613 ave 137613 max 137613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137613 Ave neighs/atom = 1186.32 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 : 972338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972338 -13.822347 -13.822347 11.633889 12.073574 -8.925057 31.753151 -13.822347 0 972400 -13.822894 -13.822894 -3.7706543 -1.8456971 -6.0453855 -3.4208803 -13.822894 0 972500 -13.822909 -13.822909 -0.055664437 0.0059419918 0.0043127802 -0.17724808 -13.822909 0 972600 -13.82291 -13.82291 -0.045662432 -0.034807181 -0.10726106 0.005080947 -13.82291 0 972700 -13.82291 -13.82291 -0.0004500715 -0.0030284449 0.00080807688 0.00087015347 -13.82291 0 972800 -13.82291 -13.82291 -0.032067727 -0.040833645 0.024420757 -0.079790293 -13.82291 0 972900 -13.82291 -13.82291 -0.005134799 0.00055925049 -0.0077475854 -0.0082160621 -13.82291 0 973000 -13.82291 -13.82291 -0.0012101137 -0.0019203073 -0.00034511262 -0.0013649213 -13.82291 0 973100 -13.82291 -13.82291 -2.3366036e-05 -0.00017523042 -2.8918822e-05 0.00013405113 -13.82291 0 973200 -13.82291 -13.82291 -9.234229e-06 -6.7437348e-06 -1.7803047e-05 -3.1559055e-06 -13.82291 0 973262 -13.82291 -13.82291 4.8849214e-08 -1.8558869e-08 8.015305e-09 1.570912e-07 -13.82291 0 Loop time of 18.5126 on 1 procs for 924 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8223468011 -13.8229096448 -13.8229096448 Force two-norm initial, final = 0.115597 5.22909e-10 Force max component initial, final = 0.102571 5.07392e-10 Final line search alpha, max atom move = 1 5.07392e-10 Iterations, force evaluations = 924 1843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.081 | 18.081 | 18.081 | 0.0 | 97.67 Neigh | 0.067301 | 0.067301 | 0.067301 | 0.0 | 0.36 Comm | 0.095969 | 0.095969 | 0.095969 | 0.0 | 0.52 Output | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.00 Modify | 0.0012736 | 0.0012736 | 0.0012736 | 0.0 | 0.01 Other | | 0.2664 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137526 ave 137526 max 137526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137526 Ave neighs/atom = 1185.57 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 : 973262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973262 -13.811845 -13.811845 16.798924 10.14761 -6.5127882 46.76195 -13.811845 0 973300 -13.812915 -13.812915 2.8387903 0.56490625 9.1748611 -1.2233965 -13.812915 0 973400 -13.81298 -13.81298 0.0052034145 -0.0070267173 -0.010495695 0.033132656 -13.81298 0 973500 -13.812981 -13.812981 -0.15271585 -0.13397688 -0.12285642 -0.20131425 -13.812981 0 973600 -13.812981 -13.812981 -0.019762274 -0.0168123 -0.0064336009 -0.03604092 -13.812981 0 973700 -13.812981 -13.812981 -0.00079420929 -0.0049863884 -0.033190515 0.035794275 -13.812981 0 973800 -13.812981 -13.812981 0.0014907181 0.0012254859 0.0011216852 0.0021249832 -13.812981 0 973900 -13.812981 -13.812981 1.791498e-05 2.450625e-05 5.4000496e-05 -2.4761807e-05 -13.812981 0 973968 -13.812981 -13.812981 1.0041112e-10 -4.8080192e-08 1.6411764e-08 3.1969662e-08 -13.812981 0 Loop time of 14.2415 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8118449155 -13.8129810495 -13.8129810495 Force two-norm initial, final = 0.159344 3.46618e-09 Force max component initial, final = 0.151103 8.53413e-10 Final line search alpha, max atom move = 0.5 4.26707e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.852 | 13.852 | 13.852 | 0.0 | 97.27 Neigh | 0.10819 | 0.10819 | 0.10819 | 0.0 | 0.76 Comm | 0.076885 | 0.076885 | 0.076885 | 0.0 | 0.54 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.00 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.01 Other | | 0.2032 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137462 ave 137462 max 137462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137462 Ave neighs/atom = 1185.02 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 : 973968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973968 -13.799991 -13.799991 19.821025 7.3349707 -4.3305887 56.458693 -13.799991 0 974000 -13.801446 -13.801446 -0.64640439 -0.85162887 -0.489657 -0.59792731 -13.801446 0 974100 -13.801556 -13.801556 -0.62855676 -0.47428201 -0.28477351 -1.1266148 -13.801556 0 974200 -13.801559 -13.801559 -0.013465372 -0.010962142 -0.009418455 -0.02001552 -13.801559 0 974300 -13.801559 -13.801559 -0.047226983 -0.063945082 -0.055309614 -0.022426254 -13.801559 0 974400 -13.801559 -13.801559 -0.0052436341 -0.013180237 -0.00079620208 -0.0017544631 -13.801559 0 974500 -13.801559 -13.801559 -1.5820506e-05 4.2360693e-05 -5.4153623e-05 -3.5668588e-05 -13.801559 0 974600 -13.801559 -13.801559 6.6871977e-06 -2.5041539e-06 1.1339592e-05 1.1226155e-05 -13.801559 0 974684 -13.801559 -13.801559 -5.7001233e-09 -1.6538616e-08 -1.2973645e-08 1.2411891e-08 -13.801559 0 Loop time of 14.2658 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7999905845 -13.8015592175 -13.8015592175 Force two-norm initial, final = 0.188543 1.41661e-10 Force max component initial, final = 0.182523 5.35027e-11 Final line search alpha, max atom move = 0.5 2.67513e-11 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.905 | 13.905 | 13.905 | 0.0 | 97.47 Neigh | 0.079097 | 0.079097 | 0.079097 | 0.0 | 0.55 Comm | 0.075886 | 0.075886 | 0.075886 | 0.0 | 0.53 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0010483 | 0.0010483 | 0.0010483 | 0.0 | 0.01 Other | | 0.2048 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137254 ave 137254 max 137254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137254 Ave neighs/atom = 1183.22 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 : 974684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974684 -13.788112 -13.788112 20.759339 4.4865004 -2.6284806 60.419997 -13.788112 0 974700 -13.789601 -13.789601 -6.6035981 -4.1758451 -5.314251 -10.320698 -13.789601 0 974800 -13.789835 -13.789835 -1.0459982 -1.6049173 -0.99877768 -0.53429978 -13.789835 0 974900 -13.789837 -13.789837 -0.061469233 -0.088146072 -0.036283497 -0.059978129 -13.789837 0 975000 -13.789838 -13.789838 0.098940916 0.34468689 -0.0011550862 -0.046709059 -13.789838 0 975100 -13.789838 -13.789838 0.0035520338 0.0049377481 0.0090904989 -0.0033721454 -13.789838 0 975200 -13.789838 -13.789838 0.011051205 0.010629637 0.0055122271 0.017011752 -13.789838 0 975300 -13.789838 -13.789838 -7.6802798e-06 -0.000628349 -0.00069427052 0.0012995787 -13.789838 0 975396 -13.789838 -13.789838 -3.6650282e-05 -3.3240995e-05 -3.6671913e-05 -4.0037937e-05 -13.789838 0 Loop time of 14.1711 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.788112279 -13.7898378533 -13.7898378533 Force two-norm initial, final = 0.200279 5.70979e-07 Force max component initial, final = 0.195443 1.56254e-07 Final line search alpha, max atom move = 0.5 7.81269e-08 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.808 | 13.808 | 13.808 | 0.0 | 97.43 Neigh | 0.079881 | 0.079881 | 0.079881 | 0.0 | 0.56 Comm | 0.075935 | 0.075935 | 0.075935 | 0.0 | 0.54 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.01 Other | | 0.2065 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137110 ave 137110 max 137110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137110 Ave neighs/atom = 1181.98 Neighbor list builds = 35 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 : 975396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975396 -13.776993 -13.776993 20.022456 1.930887 -1.4830782 59.61956 -13.776993 0 975400 -13.777233 -13.777233 -27.853582 -47.57688 -50.509075 14.525208 -13.777233 0 975500 -13.778631 -13.778631 -0.40770236 0.00022430349 -0.82699991 -0.39633147 -13.778631 0 975600 -13.778636 -13.778636 -0.010248107 0.0086241441 -0.0059414542 -0.033427012 -13.778636 0 975700 -13.778636 -13.778636 -0.025362599 -0.048515991 -0.021319285 -0.0062525203 -13.778636 0 975800 -13.778636 -13.778636 -0.0092969609 -0.011308936 -0.074325564 0.057743618 -13.778636 0 975900 -13.778636 -13.778636 -0.0064949976 -0.0014050071 -0.0093977118 -0.0086822738 -13.778636 0 976000 -13.778636 -13.778636 2.1083214e-05 2.8590251e-05 0.00049562484 -0.00046096545 -13.778636 0 976100 -13.778636 -13.778636 -2.2038169e-06 -9.155262e-05 -1.3795283e-05 9.8736452e-05 -13.778636 0 976200 -13.778636 -13.778636 -9.5155559e-09 -1.0337365e-07 -5.1542566e-07 5.9025264e-07 -13.778636 0 976300 -13.778636 -13.778636 -1.8725797e-08 -2.5493295e-08 -3.3621272e-08 2.937177e-09 -13.778636 0 976313 -13.778636 -13.778636 -2.0323793e-09 -1.0867198e-09 -1.7815551e-09 -3.2288628e-09 -13.778636 0 Loop time of 18.5606 on 1 procs for 917 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7769929226 -13.7786364067 -13.7786364067 Force two-norm initial, final = 0.197073 1.68541e-11 Force max component initial, final = 0.192975 1.04504e-11 Final line search alpha, max atom move = 1 1.04504e-11 Iterations, force evaluations = 917 1831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.095 | 18.095 | 18.095 | 0.0 | 97.49 Neigh | 0.096059 | 0.096059 | 0.096059 | 0.0 | 0.52 Comm | 0.099013 | 0.099013 | 0.099013 | 0.0 | 0.53 Output | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.00 Modify | 0.0012872 | 0.0012872 | 0.0012872 | 0.0 | 0.01 Other | | 0.2691 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136966 ave 136966 max 136966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136966 Ave neighs/atom = 1180.74 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 : 976313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976313 -13.76699 -13.76699 18.396542 0.12221834 -0.7756183 55.843027 -13.76699 0 976400 -13.768394 -13.768394 -0.47046298 -1.1750348 1.2108868 -1.447241 -13.768394 0 976500 -13.768414 -13.768414 -1.3410929 -1.1965831 -1.3348331 -1.4918624 -13.768414 0 976600 -13.768416 -13.768416 -0.043326219 -0.12431939 -0.042109395 0.036450126 -13.768416 0 976700 -13.768416 -13.768416 0.00080198175 -0.0017876159 -0.00020152277 0.0043950839 -13.768416 0 976800 -13.768416 -13.768416 0.00024115284 -0.00054874495 0.00090922897 0.0003629745 -13.768416 0 976900 -13.768416 -13.768416 7.9657497e-05 -6.7540141e-05 -5.06663e-05 0.00035717893 -13.768416 0 977000 -13.768416 -13.768416 3.2727896e-05 0.00014298399 -8.3584961e-05 3.8784655e-05 -13.768416 0 977042 -13.768416 -13.768416 -3.651387e-08 -1.0693218e-06 1.376169e-06 -4.1638887e-07 -13.768416 0 Loop time of 14.5435 on 1 procs for 729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7669902954 -13.7684158524 -13.7684158524 Force two-norm initial, final = 0.184453 9.58356e-08 Force max component initial, final = 0.180867 1.77402e-08 Final line search alpha, max atom move = 0.5 8.87012e-09 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.156 | 14.156 | 14.156 | 0.0 | 97.33 Neigh | 0.097166 | 0.097166 | 0.097166 | 0.0 | 0.67 Comm | 0.078887 | 0.078887 | 0.078887 | 0.0 | 0.54 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.01 Other | | 0.2105 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136957 ave 136957 max 136957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136957 Ave neighs/atom = 1180.66 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 : 977042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977042 -13.758226 -13.758226 16.284007 -1.1189071 -0.37659896 50.347527 -13.758226 0 977100 -13.759344 -13.759344 -0.65942177 -0.31598624 -0.4350843 -1.2271948 -13.759344 0 977200 -13.759382 -13.759382 0.59435709 1.3775302 0.16907683 0.23646421 -13.759382 0 977300 -13.759383 -13.759383 0.02818291 0.075271302 0.023168424 -0.013890996 -13.759383 0 977400 -13.759383 -13.759383 -0.050066749 0.12312855 -0.1351224 -0.13820639 -13.759383 0 977500 -13.759383 -13.759383 0.027522726 0.029347807 -0.02384291 0.077063281 -13.759383 0 977600 -13.759383 -13.759383 0.0011743037 -0.00065068757 -0.0041432067 0.0083168053 -13.759383 0 977700 -13.759383 -13.759383 0.00067432821 -0.0070341291 -0.00067935327 0.009736467 -13.759383 0 977704 -13.759383 -13.759383 -0.00024113325 -0.00076137119 -0.0022974181 0.0023353895 -13.759383 0 Loop time of 13.2798 on 1 procs for 662 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7582260869 -13.7593828061 -13.7593828061 Force two-norm initial, final = 0.166334 1.12554e-05 Force max component initial, final = 0.163168 7.56845e-06 Final line search alpha, max atom move = 1 7.56845e-06 Iterations, force evaluations = 662 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.93 | 12.93 | 12.93 | 0.0 | 97.36 Neigh | 0.083639 | 0.083639 | 0.083639 | 0.0 | 0.63 Comm | 0.071787 | 0.071787 | 0.071787 | 0.0 | 0.54 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.01 Other | | 0.1935 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136869 ave 136869 max 136869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136869 Ave neighs/atom = 1179.91 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 : 977704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977704 -13.759385 -13.759385 -0.0044249938 -0.0017557191 -0.00072994812 -0.010789314 -13.759385 0 977800 -13.759385 -13.759385 0.0010715015 0.001374743 0.0013203737 0.00051938771 -13.759385 0 977900 -13.759385 -13.759385 6.3091552e-06 5.7056606e-06 6.8465312e-06 6.3752737e-06 -13.759385 0 977954 -13.759385 -13.759385 -5.9931265e-07 -6.3468264e-07 -6.7826353e-07 -4.8499179e-07 -13.759385 0 Loop time of 5.10296 on 1 procs for 250 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7593853886 -13.7593853887 -13.7593853887 Force two-norm initial, final = 3.64174e-05 4.38069e-09 Force max component initial, final = 3.49863e-05 2.19939e-09 Final line search alpha, max atom move = 1 2.19939e-09 Iterations, force evaluations = 250 499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0021 | 5.0021 | 5.0021 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025833 | 0.025833 | 0.025833 | 0.0 | 0.51 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.01 Other | | 0.07459 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136863 ave 136863 max 136863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136863 Ave neighs/atom = 1179.85 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977954 -13.750705 -13.750705 14.089721 -1.7721974 -0.11992628 44.161287 -13.750705 0 978000 -13.751547 -13.751547 -0.86425064 -0.82157128 -1.4761319 -0.29504872 -13.751547 0 978100 -13.751595 -13.751595 0.062799159 0.038977615 0.03676573 0.11265413 -13.751595 0 978200 -13.751596 -13.751596 0.0065607328 0.023244249 -0.0010622034 -0.0024998469 -13.751596 0 978300 -13.751596 -13.751596 0.0058469089 -9.9171704e-05 0.018107984 -0.00046808553 -13.751596 0 978400 -13.751596 -13.751596 -0.016141856 -0.010448298 -0.017410422 -0.020566846 -13.751596 0 978500 -13.751596 -13.751596 0.0023302473 0.0029023108 0.0046067107 -0.00051827971 -13.751596 0 978600 -13.751596 -13.751596 3.0017322e-05 -1.6776798e-05 3.1248615e-06 0.0001037039 -13.751596 0 978613 -13.751596 -13.751596 -0.00011519846 1.1923728e-05 -9.0158507e-05 -0.00026736059 -13.751596 0 Loop time of 12.9714 on 1 procs for 659 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7507046255 -13.7515960925 -13.7515960925 Force two-norm initial, final = 0.145971 9.21086e-07 Force max component initial, final = 0.143201 8.66956e-07 Final line search alpha, max atom move = 1 8.66956e-07 Iterations, force evaluations = 659 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.658 | 12.658 | 12.658 | 0.0 | 97.59 Neigh | 0.052051 | 0.052051 | 0.052051 | 0.0 | 0.40 Comm | 0.069514 | 0.069514 | 0.069514 | 0.0 | 0.54 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.01 Other | | 0.1902 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136775 ave 136775 max 136775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136775 Ave neighs/atom = 1179.09 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 : 978613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978613 -13.744378 -13.744378 11.953537 -1.9981536 0.0012630757 37.857501 -13.744378 0 978700 -13.745029 -13.745029 -0.26954185 -0.49712621 0.094836525 -0.40633587 -13.745029 0 978800 -13.745033 -13.745033 -0.019448958 0.059658054 -0.13866687 0.020661937 -13.745033 0 978900 -13.745033 -13.745033 -0.020227827 0.0058586929 -0.010637326 -0.055904847 -13.745033 0 979000 -13.745033 -13.745033 -0.015213404 -0.013172129 -0.0046495684 -0.027818516 -13.745033 0 979069 -13.745033 -13.745033 0.0013969753 0.00077796734 0.0015050302 0.0019079283 -13.745033 0 Loop time of 9.07894 on 1 procs for 456 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7443779471 -13.7450328009 -13.7450328009 Force two-norm initial, final = 0.12519 8.73341e-06 Force max component initial, final = 0.122823 6.18996e-06 Final line search alpha, max atom move = 1 6.18996e-06 Iterations, force evaluations = 456 909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8262 | 8.8262 | 8.8262 | 0.0 | 97.22 Neigh | 0.072251 | 0.072251 | 0.072251 | 0.0 | 0.80 Comm | 0.049099 | 0.049099 | 0.049099 | 0.0 | 0.54 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.00 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.01 Other | | 0.1306 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136791 ave 136791 max 136791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136791 Ave neighs/atom = 1179.23 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 : 979069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979069 -13.739188 -13.739188 9.6968427 -2.119122 0.045018421 31.164632 -13.739188 0 979100 -13.739614 -13.739614 5.2434023 5.1273381 8.1652953 2.4375734 -13.739614 0 979200 -13.739639 -13.739639 -0.3219646 0.039772431 -0.5484494 -0.45721683 -13.739639 0 979300 -13.73964 -13.73964 -0.081968128 -0.32468845 0.21344763 -0.13466357 -13.73964 0 979400 -13.73964 -13.73964 0.021659595 0.1989629 -0.20410346 0.070119353 -13.73964 0 979500 -13.739641 -13.739641 0.1764538 0.088205496 0.14505852 0.29609739 -13.739641 0 979600 -13.739641 -13.739641 -0.054072128 -0.028223628 -0.04319136 -0.090801396 -13.739641 0 979700 -13.739641 -13.739641 -0.0046508177 -0.018256585 -0.012782217 0.017086349 -13.739641 0 979800 -13.739641 -13.739641 0.012592111 0.0084635505 0.012379035 0.016933747 -13.739641 0 979900 -13.739641 -13.739641 -0.00027610588 -0.00045224496 -7.6584686e-05 -0.00029948798 -13.739641 0 980000 -13.739641 -13.739641 2.5878667e-05 2.4315225e-05 1.4853507e-05 3.8467271e-05 -13.739641 0 980100 -13.739641 -13.739641 -6.3981959e-06 -1.8284628e-06 -1.0520281e-05 -6.845844e-06 -13.739641 0 980131 -13.739641 -13.739641 -3.1523271e-09 -2.4536415e-08 2.9186194e-07 -2.7678251e-07 -13.739641 0 Loop time of 21.114 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7391881861 -13.7396408347 -13.7396408347 Force two-norm initial, final = 0.103177 2.52506e-09 Force max component initial, final = 0.101154 9.47646e-10 Final line search alpha, max atom move = 0.5 4.73823e-10 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.653 | 20.653 | 20.653 | 0.0 | 97.82 Neigh | 0.044553 | 0.044553 | 0.044553 | 0.0 | 0.21 Comm | 0.10919 | 0.10919 | 0.10919 | 0.0 | 0.52 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.0014458 | 0.0014458 | 0.0014458 | 0.0 | 0.01 Other | | 0.3056 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136825 ave 136825 max 136825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136825 Ave neighs/atom = 1179.53 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 : 980131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980131 -13.735061 -13.735061 7.6626083 -1.9235058 0.050020577 24.86131 -13.735061 0 980200 -13.735349 -13.735349 0.094165304 0.16734622 0.054179621 0.060970072 -13.735349 0 980300 -13.735352 -13.735352 -0.14994874 -0.08671137 -0.089305981 -0.27382888 -13.735352 0 980400 -13.735352 -13.735352 -0.059042166 -0.029207532 -0.17586747 0.027948506 -13.735352 0 980500 -13.735353 -13.735353 0.044223855 0.020485567 -0.17966913 0.29185513 -13.735353 0 980600 -13.735353 -13.735353 0.015633444 0.0036590212 0.024210378 0.019030932 -13.735353 0 980700 -13.735353 -13.735353 0.015610468 0.022415235 0.0051465801 0.019269588 -13.735353 0 980800 -13.735353 -13.735353 0.0070897963 0.0044461638 0.011510388 0.0053128372 -13.735353 0 980900 -13.735353 -13.735353 6.5239604e-06 5.771811e-06 2.9644036e-05 -1.5843966e-05 -13.735353 0 980960 -13.735353 -13.735353 -1.3878481e-06 3.3206423e-06 -5.3326966e-07 -6.9509168e-06 -13.735353 0 Loop time of 16.4909 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7350610733 -13.7353532958 -13.7353532958 Force two-norm initial, final = 0.0823706 4.56705e-08 Force max component initial, final = 0.0807255 2.257e-08 Final line search alpha, max atom move = 0.5 1.1285e-08 Iterations, force evaluations = 829 1657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.111 | 16.111 | 16.111 | 0.0 | 97.70 Neigh | 0.053096 | 0.053096 | 0.053096 | 0.0 | 0.32 Comm | 0.086274 | 0.086274 | 0.086274 | 0.0 | 0.52 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.01 Other | | 0.2392 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136813 ave 136813 max 136813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136813 Ave neighs/atom = 1179.42 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 : 980960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980960 -13.73194 -13.73194 5.7683642 -1.5678886 0.058293709 18.814688 -13.73194 0 981000 -13.732104 -13.732104 -0.29986138 -0.94535009 0.068666549 -0.022900591 -13.732104 0 981100 -13.732109 -13.732109 0.076707047 0.27203253 -0.11487118 0.072959792 -13.732109 0 981200 -13.73211 -13.73211 -0.051512351 -0.01808853 -0.086136454 -0.050312068 -13.73211 0 981300 -13.73211 -13.73211 -0.050234785 -0.043876833 -0.076094639 -0.030732882 -13.73211 0 981400 -13.73211 -13.73211 0.003283073 0.0028267105 0.0080830283 -0.0010605199 -13.73211 0 981426 -13.73211 -13.73211 -4.0120634e-06 4.1642717e-05 -0.00018675271 0.0001330738 -13.73211 0 Loop time of 9.39486 on 1 procs for 466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.731940094 -13.7321099263 -13.7321099263 Force two-norm initial, final = 0.06237 1.05695e-06 Force max component initial, final = 0.0611108 6.06709e-07 Final line search alpha, max atom move = 0.5 3.03355e-07 Iterations, force evaluations = 466 929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1731 | 9.1731 | 9.1731 | 0.0 | 97.64 Neigh | 0.036776 | 0.036776 | 0.036776 | 0.0 | 0.39 Comm | 0.04896 | 0.04896 | 0.04896 | 0.0 | 0.52 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.01 Other | | 0.1353 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136781 ave 136781 max 136781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136781 Ave neighs/atom = 1179.15 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 : 981426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981426 -13.729778 -13.729778 3.9777175 -1.1150768 0.041296075 13.006933 -13.729778 0 981500 -13.729859 -13.729859 -0.025221468 -0.03814607 0.031784547 -0.069302881 -13.729859 0 981600 -13.72986 -13.72986 0.0041776372 0.014199252 0.06008055 -0.061746891 -13.72986 0 981700 -13.72986 -13.72986 0.012380061 0.0019582664 0.061952636 -0.026770721 -13.72986 0 981800 -13.72986 -13.72986 0.0063968023 0.011486581 0.006480205 0.001223621 -13.72986 0 981900 -13.72986 -13.72986 0.031010081 0.044116863 -0.0027786858 0.051692065 -13.72986 0 982000 -13.72986 -13.72986 0.0029707202 0.0042637663 0.0034450654 0.001203329 -13.72986 0 982100 -13.72986 -13.72986 0.013437152 -0.0049566647 0.020893154 0.024374965 -13.72986 0 982200 -13.72986 -13.72986 0.0011601349 0.0017100002 0.0010398102 0.00073059431 -13.72986 0 982300 -13.72986 -13.72986 -0.00040021849 -0.0009165445 0.00037822856 -0.00066233952 -13.72986 0 982324 -13.72986 -13.72986 1.6599155e-05 7.6247129e-05 6.0593289e-06 -3.2508993e-05 -13.72986 0 Loop time of 17.902 on 1 procs for 898 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7297778495 -13.7298603106 -13.7298603106 Force two-norm initial, final = 0.0431284 3.26469e-07 Force max component initial, final = 0.0422571 2.47757e-07 Final line search alpha, max atom move = 1 2.47757e-07 Iterations, force evaluations = 898 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.507 | 17.507 | 17.507 | 0.0 | 97.79 Neigh | 0.039029 | 0.039029 | 0.039029 | 0.0 | 0.22 Comm | 0.093786 | 0.093786 | 0.093786 | 0.0 | 0.52 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.00 Modify | 0.0012212 | 0.0012212 | 0.0012212 | 0.0 | 0.01 Other | | 0.2607 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136709 ave 136709 max 136709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136709 Ave neighs/atom = 1178.53 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 : 982324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982324 -13.72854 -13.72854 2.302134 -0.60971556 0.056856805 7.4592607 -13.72854 0 982400 -13.728566 -13.728566 -0.24421396 -0.26726435 -0.13946595 -0.32591158 -13.728566 0 982500 -13.728567 -13.728567 0.074187168 0.15401932 0.095732763 -0.027190582 -13.728567 0 982600 -13.728568 -13.728568 -0.072575201 -0.088737094 -0.036656317 -0.092332193 -13.728568 0 982700 -13.728568 -13.728568 0.033260296 0.022193098 0.02043432 0.05715347 -13.728568 0 982800 -13.728568 -13.728568 -0.015787284 -0.01641959 -0.013070281 -0.017871982 -13.728568 0 982900 -13.728568 -13.728568 0.0089037346 0.012264192 0.010821914 0.003625098 -13.728568 0 983000 -13.728568 -13.728568 -0.0022466002 -0.0039231507 -0.004268006 0.001451356 -13.728568 0 983100 -13.728568 -13.728568 -0.00015627445 0.00020553275 -0.00062735133 -4.7004769e-05 -13.728568 0 983200 -13.728568 -13.728568 -0.00068367537 -0.0013114375 -0.00080945329 6.9864735e-05 -13.728568 0 983300 -13.728568 -13.728568 -0.00015659293 0.00026724849 -0.00021802538 -0.0005190019 -13.728568 0 983400 -13.728568 -13.728568 4.6458591e-05 2.2483894e-05 7.0988517e-05 4.5903364e-05 -13.728568 0 983500 -13.728568 -13.728568 -4.1385439e-06 3.7831259e-06 -2.0287029e-05 4.0882714e-06 -13.728568 0 983600 -13.728568 -13.728568 -4.767555e-06 -2.3211192e-06 -3.7090954e-06 -8.2724505e-06 -13.728568 0 983700 -13.728568 -13.728568 1.1554197e-06 1.955378e-06 7.1417477e-07 7.9670652e-07 -13.728568 0 983800 -13.728568 -13.728568 2.9764138e-07 2.8306588e-07 5.2945074e-07 8.0407528e-08 -13.728568 0 983900 -13.728568 -13.728568 5.5000206e-08 4.6773194e-08 4.1619183e-08 7.6608241e-08 -13.728568 0 984000 -13.728568 -13.728568 1.5733929e-08 5.044797e-09 -1.4519996e-08 5.6676987e-08 -13.728568 0 984027 -13.728568 -13.728568 -4.5893447e-10 -4.0900265e-10 -6.5342381e-10 -3.1437694e-10 -13.728568 0 Loop time of 33.7535 on 1 procs for 1703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7285404721 -13.7285678628 -13.7285678628 Force two-norm initial, final = 0.0247236 2.95077e-12 Force max component initial, final = 0.0242378 2.1234e-12 Final line search alpha, max atom move = 1 2.1234e-12 Iterations, force evaluations = 1703 3401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.073 | 33.073 | 33.073 | 0.0 | 97.98 Neigh | 0.014451 | 0.014451 | 0.014451 | 0.0 | 0.04 Comm | 0.17309 | 0.17309 | 0.17309 | 0.0 | 0.51 Output | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.00 Modify | 0.0023901 | 0.0023901 | 0.0023901 | 0.0 | 0.01 Other | | 0.4904 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136709 ave 136709 max 136709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136709 Ave neighs/atom = 1178.53 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984027 -13.728208 -13.728208 0.61821147 -0.18814871 0.0094837563 2.0332994 -13.728208 0 984100 -13.728211 -13.728211 -0.016588974 0.010621151 -0.012632923 -0.047755148 -13.728211 0 984200 -13.728211 -13.728211 -0.0019862894 -0.0023331699 -0.0021302058 -0.0014954925 -13.728211 0 984300 -13.728211 -13.728211 5.5936092e-05 5.367998e-05 -0.00012667582 0.00024080412 -13.728211 0 984400 -13.728211 -13.728211 -2.7803952e-05 -3.7804537e-05 -1.9002718e-05 -2.6604601e-05 -13.728211 0 984403 -13.728211 -13.728211 -3.0690002e-07 2.8530787e-06 -3.5979786e-06 -1.7580016e-07 -13.728211 0 Loop time of 7.44617 on 1 procs for 376 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7282084778 -13.7282105585 -13.7282105585 Force two-norm initial, final = 0.00674622 2.4917e-08 Force max component initial, final = 0.00660757 1.16926e-08 Final line search alpha, max atom move = 0.5 5.84628e-09 Iterations, force evaluations = 376 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2936 | 7.2936 | 7.2936 | 0.0 | 97.95 Neigh | 0.0054862 | 0.0054862 | 0.0054862 | 0.0 | 0.07 Comm | 0.038332 | 0.038332 | 0.038332 | 0.0 | 0.51 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.01 Other | | 0.1081 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136679 ave 136679 max 136679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136679 Ave neighs/atom = 1178.27 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984403 -13.728777 -13.728777 -0.9705139 0.29230184 0.0019747313 -3.2058183 -13.728777 0 984500 -13.728782 -13.728782 -0.015945189 0.018056473 -0.030982594 -0.034909444 -13.728782 0 984600 -13.728782 -13.728782 0.0068556132 0.0081426745 0.0047522009 0.0076719643 -13.728782 0 984700 -13.728782 -13.728782 -0.0040435365 -0.0041947531 -0.010395231 0.002459375 -13.728782 0 984800 -13.728782 -13.728782 -0.00021702329 -0.00016026472 -0.00026948891 -0.00022131624 -13.728782 0 984900 -13.728782 -13.728782 -6.5483792e-05 -0.00030538404 -1.2403923e-05 0.00012133659 -13.728782 0 985000 -13.728782 -13.728782 3.5835463e-05 5.9051451e-05 2.6359875e-05 2.2095063e-05 -13.728782 0 985100 -13.728782 -13.728782 -1.1314936e-06 -1.3443705e-06 -6.4530471e-07 -1.4048057e-06 -13.728782 0 985107 -13.728782 -13.728782 -2.3277996e-07 -4.489553e-07 -4.5133508e-07 2.019505e-07 -13.728782 0 Loop time of 13.9942 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7287766297 -13.728781896 -13.728781896 Force two-norm initial, final = 0.0106352 3.93818e-09 Force max component initial, final = 0.0104182 1.46668e-09 Final line search alpha, max atom move = 0.5 7.33338e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.712 | 13.712 | 13.712 | 0.0 | 97.98 Neigh | 0.0053778 | 0.0053778 | 0.0053778 | 0.0 | 0.04 Comm | 0.07168 | 0.07168 | 0.07168 | 0.0 | 0.51 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.01 Other | | 0.2041 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136719 ave 136719 max 136719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136719 Ave neighs/atom = 1178.61 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985107 -13.730256 -13.730256 -2.5216544 0.78943226 -0.080859657 -8.2735358 -13.730256 0 985200 -13.730291 -13.730291 -0.033763834 0.042390271 0.29448762 -0.43816939 -13.730291 0 985300 -13.730292 -13.730292 0.073869365 -0.072351906 0.33943146 -0.045471455 -13.730292 0 985400 -13.730292 -13.730292 -0.069273119 -0.079840049 -0.022486133 -0.10549318 -13.730292 0 985500 -13.730292 -13.730292 -0.027048869 -0.031492187 -0.040383796 -0.0092706252 -13.730292 0 985600 -13.730292 -13.730292 -0.0059177644 -0.0090810862 -0.012064942 0.0033927352 -13.730292 0 985700 -13.730292 -13.730292 -0.0038184736 -0.010513407 -0.012262854 0.011320841 -13.730292 0 985800 -13.730292 -13.730292 0.0011578838 -0.0041217113 -0.0040901301 0.011685493 -13.730292 0 985900 -13.730292 -13.730292 -0.0018099377 0.0026662793 -0.0020421956 -0.0060538968 -13.730292 0 986000 -13.730292 -13.730292 6.443566e-06 1.4206627e-05 -0.00010933755 0.00011446162 -13.730292 0 986100 -13.730292 -13.730292 1.8750225e-06 -3.3450007e-07 3.2926344e-06 2.6669331e-06 -13.730292 0 986164 -13.730292 -13.730292 8.2871978e-10 -2.2452473e-10 1.3680832e-10 2.5738757e-09 -13.730292 0 Loop time of 21.2085 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7302562139 -13.7302923216 -13.7302923216 Force two-norm initial, final = 0.0274637 1.17761e-09 Force max component initial, final = 0.0268859 2.66002e-10 Final line search alpha, max atom move = 0.5 1.33001e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.784 | 20.784 | 20.784 | 0.0 | 98.00 Neigh | 0.0075872 | 0.0075872 | 0.0075872 | 0.0 | 0.04 Comm | 0.10717 | 0.10717 | 0.10717 | 0.0 | 0.51 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.00 Modify | 0.0014498 | 0.0014498 | 0.0014498 | 0.0 | 0.01 Other | | 0.3078 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136639 ave 136639 max 136639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136639 Ave neighs/atom = 1177.92 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986164 -13.732672 -13.732672 -4.1278748 1.1017904 -0.10272151 -13.382693 -13.732672 0 986200 -13.732759 -13.732759 0.42983545 0.32001044 0.33703961 0.63245629 -13.732759 0 986300 -13.732767 -13.732767 0.0038562556 0.023487273 0.020583372 -0.032501879 -13.732767 0 986400 -13.732767 -13.732767 0.00011420091 0.00072768819 0.00059940158 -0.00098448705 -13.732767 0 986500 -13.732767 -13.732767 0.00036733985 0.004075887 -0.00029431142 -0.002679556 -13.732767 0 986520 -13.732767 -13.732767 4.6143563e-05 4.7360472e-05 4.8559687e-05 4.2510532e-05 -13.732767 0 Loop time of 7.13639 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7326716411 -13.7327667421 -13.7327667421 Force two-norm initial, final = 0.04436 5.35566e-07 Force max component initial, final = 0.0434838 1.57757e-07 Final line search alpha, max atom move = 0.5 7.88783e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9801 | 6.9801 | 6.9801 | 0.0 | 97.81 Neigh | 0.016673 | 0.016673 | 0.016673 | 0.0 | 0.23 Comm | 0.036636 | 0.036636 | 0.036636 | 0.0 | 0.51 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.00 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.01 Other | | 0.1023 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136607 ave 136607 max 136607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136607 Ave neighs/atom = 1177.65 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 : 986520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986520 -13.736063 -13.736063 -5.6442627 1.4991412 -0.1212399 -18.310689 -13.736063 0 986600 -13.73624 -13.73624 -0.55178566 -0.52587534 -0.52626673 -0.60321492 -13.73624 0 986700 -13.736242 -13.736242 -0.12051015 -0.13770549 0.084540734 -0.30836568 -13.736242 0 986800 -13.736243 -13.736243 0.18787441 0.1221991 0.28645021 0.15497391 -13.736243 0 986900 -13.736245 -13.736245 0.074740067 0.031232012 0.083757324 0.10923086 -13.736245 0 987000 -13.736245 -13.736245 0.074232911 0.069437499 0.026003387 0.12725785 -13.736245 0 987100 -13.736245 -13.736245 0.0081869915 0.0077337258 0.011673501 0.0051537479 -13.736245 0 987200 -13.736245 -13.736245 0.00028282507 -0.00053469683 0.0015639507 -0.00018077868 -13.736245 0 987298 -13.736245 -13.736245 -0.00010300342 -0.00028746469 0.00056470645 -0.00058625202 -13.736245 0 Loop time of 15.4973 on 1 procs for 778 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7360629784 -13.7362453385 -13.7362453385 Force two-norm initial, final = 0.0606939 2.84049e-06 Force max component initial, final = 0.0594851 1.90452e-06 Final line search alpha, max atom move = 1 1.90452e-06 Iterations, force evaluations = 778 1555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.163 | 15.163 | 15.163 | 0.0 | 97.84 Neigh | 0.030692 | 0.030692 | 0.030692 | 0.0 | 0.20 Comm | 0.079676 | 0.079676 | 0.079676 | 0.0 | 0.51 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.00 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.01 Other | | 0.2229 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136703 ave 136703 max 136703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136703 Ave neighs/atom = 1178.47 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 : 987298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987298 -13.740481 -13.740481 -7.2208778 1.664575 -0.09396697 -23.233241 -13.740481 0 987300 -13.740497 -13.740497 -2.2024841 -2.816867 -2.8650008 -0.92558455 -13.740497 0 987400 -13.740777 -13.740777 -0.85964749 -0.67872912 -1.1473474 -0.752866 -13.740777 0 987500 -13.740781 -13.740781 -0.0049378321 -0.10079472 -0.0041751711 0.090156399 -13.740781 0 987600 -13.740781 -13.740781 -0.013903316 -0.01863122 0.0020750022 -0.02515373 -13.740781 0 987700 -13.740781 -13.740781 0.015420839 0.018628996 0.019986365 0.0076471562 -13.740781 0 987800 -13.740781 -13.740781 0.0044838806 0.0068200935 0.0086613346 -0.0020297863 -13.740781 0 987900 -13.740781 -13.740781 0.00045004992 0.0011188671 0.0017666704 -0.0015353877 -13.740781 0 988000 -13.740781 -13.740781 1.2149037e-05 -4.8525577e-05 1.8740135e-05 6.6232552e-05 -13.740781 0 988007 -13.740781 -13.740781 6.4854738e-07 -2.5867187e-05 -2.5996181e-05 5.380901e-05 -13.740781 0 Loop time of 14.0536 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7404813735 -13.7407808148 -13.7407808148 Force two-norm initial, final = 0.0769452 3.63292e-07 Force max component initial, final = 0.0754575 1.74761e-07 Final line search alpha, max atom move = 0.5 8.73807e-08 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.715 | 13.715 | 13.715 | 0.0 | 97.59 Neigh | 0.058494 | 0.058494 | 0.058494 | 0.0 | 0.42 Comm | 0.074188 | 0.074188 | 0.074188 | 0.0 | 0.53 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.01 Other | | 0.2042 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136735 ave 136735 max 136735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136735 Ave neighs/atom = 1178.75 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 : 988007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988007 -13.745987 -13.745987 -8.8132621 1.7324204 -0.085988758 -28.086218 -13.745987 0 988100 -13.746428 -13.746428 -0.17962776 0.0078703046 -0.09442041 -0.45233316 -13.746428 0 988200 -13.746434 -13.746434 0.1183698 0.12773525 -0.0022467167 0.22962088 -13.746434 0 988300 -13.746435 -13.746435 0.0012699218 0.0016153453 -0.0038629219 0.0060573421 -13.746435 0 988400 -13.746435 -13.746435 -1.537104e-05 2.9374212e-05 -0.00025671346 0.00018122613 -13.746435 0 988456 -13.746435 -13.746435 -5.1026834e-06 -1.9314176e-05 -1.4631634e-06 5.4692891e-06 -13.746435 0 Loop time of 9.01469 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.7459874459 -13.7464345134 -13.7464345134 Force two-norm initial, final = 0.0929507 1.97716e-07 Force max component initial, final = 0.0911894 6.26813e-08 Final line search alpha, max atom move = 0.5 3.13406e-08 Iterations, force evaluations = 449 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7748 | 8.7748 | 8.7748 | 0.0 | 97.34 Neigh | 0.058268 | 0.058268 | 0.058268 | 0.0 | 0.65 Comm | 0.049044 | 0.049044 | 0.049044 | 0.0 | 0.54 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.01 Other | | 0.1319 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136697 ave 136697 max 136697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136697 Ave neighs/atom = 1178.42 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 : 988456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988456 -13.752647 -13.752647 -10.470337 1.5141016 -0.025062962 -32.90005 -13.752647 0 988500 -13.753241 -13.753241 0.34372839 0.44703597 0.48497184 0.099177365 -13.753241 0 988600 -13.753269 -13.753269 0.013965143 -0.13818988 -0.1443627 0.32444802 -13.753269 0 988700 -13.75327 -13.75327 -0.19811234 -0.41709925 -0.18992494 0.012687169 -13.75327 0 988800 -13.753271 -13.753271 0.091318846 -0.024764539 0.15639117 0.1423299 -13.753271 0 988900 -13.753273 -13.753273 0.0040179008 0.0011984205 0.0061158988 0.0047393832 -13.753273 0 989000 -13.753273 -13.753273 0.00024640662 0.00046107207 0.00010368078 0.00017446702 -13.753273 0 989100 -13.753273 -13.753273 8.4763968e-06 1.1540509e-06 1.1709041e-05 1.2566099e-05 -13.753273 0 989162 -13.753273 -13.753273 -2.9719987e-09 4.5133722e-08 -2.3908724e-08 -3.0140994e-08 -13.753273 0 Loop time of 14.1943 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7526469201 -13.7532725424 -13.7532725424 Force two-norm initial, final = 0.108777 1.38257e-08 Force max component initial, final = 0.106777 2.7571e-09 Final line search alpha, max atom move = 0.5 1.37855e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.805 | 13.805 | 13.805 | 0.0 | 97.25 Neigh | 0.1059 | 0.1059 | 0.1059 | 0.0 | 0.75 Comm | 0.077306 | 0.077306 | 0.077306 | 0.0 | 0.54 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.01 Other | | 0.2053 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136833 ave 136833 max 136833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136833 Ave neighs/atom = 1179.59 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 : 989162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989162 -13.760515 -13.760515 -12.001038 1.2654976 0.088672134 -37.357283 -13.760515 0 989200 -13.761278 -13.761278 -1.5922925 -1.1709184 -0.93183081 -2.6741282 -13.761278 0 989300 -13.761339 -13.761339 0.47084745 0.40974071 0.69069918 0.31210246 -13.761339 0 989400 -13.761341 -13.761341 0.14401688 0.080519418 0.18449714 0.16703409 -13.761341 0 989500 -13.761343 -13.761343 0.012637959 0.18575076 -0.10065851 -0.047178375 -13.761343 0 989600 -13.761344 -13.761344 -0.016583199 -0.051153224 0.0240158 -0.022612173 -13.761344 0 989700 -13.761344 -13.761344 -0.00083652736 -0.00020249193 -0.0010216113 -0.0012854789 -13.761344 0 989800 -13.761344 -13.761344 0.00066879683 0.0011533453 0.0001173523 0.0007356929 -13.761344 0 989846 -13.761344 -13.761344 -0.00052020691 -4.6647179e-05 -0.0014444046 -6.9568991e-05 -13.761344 0 Loop time of 13.9316 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 = -13.760515076 -13.7613440367 -13.7613440367 Force two-norm initial, final = 0.123457 4.81734e-06 Force max component initial, final = 0.121186 4.68342e-06 Final line search alpha, max atom move = 1 4.68342e-06 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.554 | 13.554 | 13.554 | 0.0 | 97.29 Neigh | 0.099112 | 0.099112 | 0.099112 | 0.0 | 0.71 Comm | 0.07539 | 0.07539 | 0.07539 | 0.0 | 0.54 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.01 Other | | 0.2023 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136959 ave 136959 max 136959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136959 Ave neighs/atom = 1180.68 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 : 989846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989846 -13.769607 -13.769607 -13.532875 0.6229051 0.29689139 -41.518422 -13.769607 0 989900 -13.770613 -13.770613 -0.52647498 -0.83023319 -0.42399121 -0.32520056 -13.770613 0 990000 -13.770654 -13.770654 -0.093744261 -0.067727079 -0.026206762 -0.18729894 -13.770654 0 990100 -13.770655 -13.770655 -0.038051214 0.0065209041 0.035759337 -0.15643388 -13.770655 0 990200 -13.770655 -13.770655 0.0057630161 0.010095101 0.010415922 -0.003221975 -13.770655 0 990300 -13.770655 -13.770655 -0.0030938389 -0.014329702 0.0011376078 0.0039105777 -13.770655 0 990400 -13.770655 -13.770655 0.00092095578 -0.01009741 0.00097387191 0.011886406 -13.770655 0 990500 -13.770655 -13.770655 0.0019617363 0.00017115013 0.00023450689 0.0054795519 -13.770655 0 990570 -13.770655 -13.770655 3.0121489e-07 -8.209967e-06 4.6992654e-06 4.4143463e-06 -13.770655 0 Loop time of 15.1346 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.7696067303 -13.7706547788 -13.7706547788 Force two-norm initial, final = 0.137139 4.81876e-07 Force max component initial, final = 0.134614 8.56772e-08 Final line search alpha, max atom move = 0.5 4.28386e-08 Iterations, force evaluations = 724 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.746 | 14.746 | 14.746 | 0.0 | 97.44 Neigh | 0.08682 | 0.08682 | 0.08682 | 0.0 | 0.57 Comm | 0.080193 | 0.080193 | 0.080193 | 0.0 | 0.53 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.01 Other | | 0.2198 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137092 ave 137092 max 137092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137092 Ave neighs/atom = 1181.83 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 : 990570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990570 -13.779862 -13.779862 -14.881302 -0.39595289 0.63406941 -44.882023 -13.779862 0 990600 -13.780989 -13.780989 -0.61021825 -0.52775826 -1.0670446 -0.23585185 -13.780989 0 990700 -13.781118 -13.781118 -0.25784815 -0.033685939 0.30722912 -1.0470876 -13.781118 0 990800 -13.781119 -13.781119 0.053639949 -0.092093719 0.1656284 0.087385171 -13.781119 0 990900 -13.78112 -13.78112 0.071799248 0.040767531 -0.09113607 0.26576628 -13.78112 0 991000 -13.78112 -13.78112 0.00057183863 0.0001689615 0.0018524931 -0.00030593873 -13.78112 0 991100 -13.78112 -13.78112 8.8250272e-05 -0.0024854114 -0.00073608575 0.003486248 -13.78112 0 991200 -13.78112 -13.78112 -8.4921914e-07 -4.8329805e-07 -1.6373063e-06 -4.2705308e-07 -13.78112 0 991276 -13.78112 -13.78112 2.329601e-09 4.9814213e-09 4.9594153e-10 1.5114401e-09 -13.78112 0 Loop time of 15.7783 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7798622971 -13.7811198843 -13.7811198843 Force two-norm initial, final = 0.148249 1.25683e-09 Force max component initial, final = 0.145435 2.4502e-10 Final line search alpha, max atom move = 0.5 1.2251e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.373 | 15.373 | 15.373 | 0.0 | 97.43 Neigh | 0.094407 | 0.094407 | 0.094407 | 0.0 | 0.60 Comm | 0.083131 | 0.083131 | 0.083131 | 0.0 | 0.53 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.00 Modify | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 0.01 Other | | 0.2263 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137164 ave 137164 max 137164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137164 Ave neighs/atom = 1182.45 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 : 991276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991276 -13.791071 -13.791071 -15.861951 -1.8748854 1.2531982 -46.964166 -13.791071 0 991300 -13.792354 -13.792354 0.57460104 -0.69968973 1.3583575 1.0651354 -13.792354 0 991400 -13.79248 -13.79248 -0.26660845 -0.54944569 -0.61309142 0.36271176 -13.79248 0 991500 -13.792482 -13.792482 -0.030989561 -0.0057245289 -0.057249033 -0.029995122 -13.792482 0 991600 -13.792483 -13.792483 -0.0099906318 0.0016052649 0.01990971 -0.05148687 -13.792483 0 991700 -13.792483 -13.792483 0.0079514115 -0.017067788 0.03335483 0.0075671924 -13.792483 0 991800 -13.792483 -13.792483 -0.001082812 -0.0011527966 -0.0013550772 -0.00074056223 -13.792483 0 991900 -13.792483 -13.792483 5.1293903e-05 -0.00012084814 -3.363684e-05 0.00030836669 -13.792483 0 991982 -13.792483 -13.792483 1.4747039e-07 2.9227522e-07 -2.0695477e-06 2.2196836e-06 -13.792483 0 Loop time of 15.791 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.791071218 -13.7924830907 -13.7924830907 Force two-norm initial, final = 0.15528 8.17572e-08 Force max component initial, final = 0.152087 1.62213e-08 Final line search alpha, max atom move = 0.5 8.11065e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.378 | 15.378 | 15.378 | 0.0 | 97.38 Neigh | 0.10449 | 0.10449 | 0.10449 | 0.0 | 0.66 Comm | 0.08331 | 0.08331 | 0.08331 | 0.0 | 0.53 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.01 Other | | 0.224 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137236 ave 137236 max 137236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137236 Ave neighs/atom = 1183.07 Neighbor list builds = 44 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991982 -13.80277 -13.80277 -16.24068 -3.9152824 2.2429405 -47.049698 -13.80277 0 992000 -13.804 -13.804 -0.8778872 -0.96882704 -0.48388078 -1.1809538 -13.804 0 992100 -13.804206 -13.804206 0.066759794 0.014360755 -0.024035743 0.20995437 -13.804206 0 992200 -13.804212 -13.804212 -0.45775275 -0.36747879 -0.74760139 -0.25817806 -13.804212 0 992300 -13.804213 -13.804213 -0.072140925 -0.051282171 0.053915754 -0.21905636 -13.804213 0 992400 -13.804214 -13.804214 0.046247733 0.064048137 -0.0068486837 0.081543745 -13.804214 0 992500 -13.804214 -13.804214 0.025280683 0.024907661 0.022171113 0.028763275 -13.804214 0 992600 -13.804214 -13.804214 0.026609147 0.0060893264 0.057275837 0.016462277 -13.804214 0 992700 -13.804214 -13.804214 0.00081918978 -0.00038462546 -0.00019160326 0.0030337981 -13.804214 0 992800 -13.804214 -13.804214 -0.00016649559 -0.00038089079 -4.255629e-05 -7.6039688e-05 -13.804214 0 992900 -13.804214 -13.804214 -0.00030547588 -0.00020314429 -0.00050911028 -0.00020417309 -13.804214 0 993000 -13.804214 -13.804214 -7.9994277e-06 -1.0804658e-05 -6.7815322e-06 -6.4120925e-06 -13.804214 0 993051 -13.804214 -13.804214 -7.1952503e-07 -7.640745e-07 -7.0413726e-07 -6.9036335e-07 -13.804214 0 Loop time of 24.1572 on 1 procs for 1069 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8027702446 -13.8042135675 -13.8042135675 Force two-norm initial, final = 0.156071 5.55937e-09 Force max component initial, final = 0.152266 2.47094e-09 Final line search alpha, max atom move = 0.5 1.23547e-09 Iterations, force evaluations = 1069 2133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.567 | 23.567 | 23.567 | 0.0 | 97.56 Neigh | 0.12259 | 0.12259 | 0.12259 | 0.0 | 0.51 Comm | 0.12346 | 0.12346 | 0.12346 | 0.0 | 0.51 Output | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.00 Modify | 0.0016403 | 0.0016403 | 0.0016403 | 0.0 | 0.01 Other | | 0.3421 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137404 ave 137404 max 137404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137404 Ave neighs/atom = 1184.52 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 : 993051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993051 -13.814128 -13.814128 -15.354179 -6.1367314 3.7520599 -43.677865 -13.814128 0 993100 -13.815326 -13.815326 5.1261937 4.3533847 -1.9523095 12.977506 -13.815326 0 993200 -13.815396 -13.815396 -0.13534929 -0.23875549 -0.10679625 -0.060496143 -13.815396 0 993300 -13.815397 -13.815397 0.064695925 -0.0064055235 0.28841033 -0.087917029 -13.815397 0 993400 -13.815397 -13.815397 -0.15945839 -0.12773273 -0.20546303 -0.14517941 -13.815397 0 993500 -13.815398 -13.815398 -0.0019590945 0.038002201 -0.02985341 -0.014026074 -13.815398 0 993600 -13.815398 -13.815398 -0.048371801 -0.028368652 -0.05781951 -0.058927242 -13.815398 0 993700 -13.815398 -13.815398 0.0048675106 -0.0018565453 0.020805586 -0.0043465095 -13.815398 0 993800 -13.815398 -13.815398 -0.0015624191 -0.0015409348 -0.0019804618 -0.0011658608 -13.815398 0 993814 -13.815398 -13.815398 0.00090164861 0.00070496084 0.0019023222 9.7662743e-05 -13.815398 0 Loop time of 17.1829 on 1 procs for 763 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8141279275 -13.8153977791 -13.8153977791 Force two-norm initial, final = 0.146151 7.08191e-06 Force max component initial, final = 0.141266 6.14887e-06 Final line search alpha, max atom move = 1 6.14887e-06 Iterations, force evaluations = 763 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.783 | 16.783 | 16.783 | 0.0 | 97.67 Neigh | 0.067529 | 0.067529 | 0.067529 | 0.0 | 0.39 Comm | 0.086634 | 0.086634 | 0.086634 | 0.0 | 0.50 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.0011384 | 0.0011384 | 0.0011384 | 0.0 | 0.01 Other | | 0.2446 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137654 ave 137654 max 137654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137654 Ave neighs/atom = 1186.67 Neighbor list builds = 29 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 : 993814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993814 -13.823898 -13.823898 -13.055214 -8.6261488 5.8335219 -36.373014 -13.823898 0 993900 -13.824767 -13.824767 -0.18592772 -0.12745108 -0.1723344 -0.25799769 -13.824767 0 994000 -13.824774 -13.824774 -0.28527948 0.34337821 -0.591556 -0.60766064 -13.824774 0 994100 -13.824776 -13.824776 -0.018546507 -0.18293575 -0.13134038 0.25863661 -13.824776 0 994200 -13.824778 -13.824778 -0.0026187326 0.046874438 -0.02433554 -0.030395096 -13.824778 0 994300 -13.824778 -13.824778 -0.04923752 0.0048508592 -0.05433871 -0.098224709 -13.824778 0 994400 -13.824778 -13.824778 -0.012200975 0.02642147 -0.0061260648 -0.056898329 -13.824778 0 994500 -13.824778 -13.824778 -0.0044714242 0.0064851853 -0.0087563381 -0.01114312 -13.824778 0 994600 -13.824778 -13.824778 0.00023302116 9.4554071e-05 0.00012109421 0.00048341518 -13.824778 0 994700 -13.824778 -13.824778 -0.00020851542 -0.0003544477 -0.00027688991 5.7913572e-06 -13.824778 0 994800 -13.824778 -13.824778 -5.2537225e-07 -6.299442e-07 4.5417644e-07 -1.400349e-06 -13.824778 0 994813 -13.824778 -13.824778 -9.1289037e-08 -1.1960128e-07 -3.7845483e-07 2.24189e-07 -13.824778 0 Loop time of 22.429 on 1 procs for 999 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 = -13.8238978943 -13.8247784132 -13.8247784132 Force two-norm initial, final = 0.12479 1.69459e-09 Force max component initial, final = 0.117574 1.22263e-09 Final line search alpha, max atom move = 1 1.22263e-09 Iterations, force evaluations = 999 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.866 | 21.866 | 21.866 | 0.0 | 97.49 Neigh | 0.12398 | 0.12398 | 0.12398 | 0.0 | 0.55 Comm | 0.11624 | 0.11624 | 0.11624 | 0.0 | 0.52 Output | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.00 Modify | 0.0014637 | 0.0014637 | 0.0014637 | 0.0 | 0.01 Other | | 0.3205 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137702 ave 137702 max 137702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137702 Ave neighs/atom = 1187.09 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 : 994813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994813 -13.830687 -13.830687 -8.9660647 -10.715221 8.3456982 -24.528671 -13.830687 0 994900 -13.831078 -13.831078 -0.11033368 0.29380159 -0.30433013 -0.32047251 -13.831078 0 995000 -13.831088 -13.831088 -0.4091419 -0.37146906 -0.61749711 -0.23845954 -13.831088 0 995100 -13.831088 -13.831088 0.080747973 0.068387738 0.096141516 0.077714665 -13.831088 0 995200 -13.831088 -13.831088 -0.020674945 0.038328153 -0.10105799 0.0007050075 -13.831088 0 995300 -13.831088 -13.831088 -0.00026929292 -0.0012219508 -0.0033908494 0.0038049215 -13.831088 0 995302 -13.831088 -13.831088 0.00018749548 0.00024593217 0.00072439784 -0.00040784357 -13.831088 0 Loop time of 10.9052 on 1 procs for 489 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 = -13.8306867957 -13.8310881367 -13.8310881367 Force two-norm initial, final = 0.0921761 3.72465e-06 Force max component initial, final = 0.0792525 2.33934e-06 Final line search alpha, max atom move = 1 2.33934e-06 Iterations, force evaluations = 489 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.602 | 10.602 | 10.602 | 0.0 | 97.22 Neigh | 0.087984 | 0.087984 | 0.087984 | 0.0 | 0.81 Comm | 0.058837 | 0.058837 | 0.058837 | 0.0 | 0.54 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.01 Other | | 0.1553 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137737 ave 137737 max 137737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137737 Ave neighs/atom = 1187.39 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 : 995302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995302 -13.833573 -13.833573 -3.7593103 -11.886013 10.734302 -10.12622 -13.833573 0 995400 -13.833644 -13.833644 -0.16538269 -0.31552724 -0.048742731 -0.13187811 -13.833644 0 995500 -13.833647 -13.833647 -0.0020813404 -0.02410288 -0.085825381 0.10368424 -13.833647 0 995600 -13.833648 -13.833648 -0.0077394818 -0.0067990495 -0.003073831 -0.013345565 -13.833648 0 995700 -13.833648 -13.833648 -0.014583632 -0.023309554 -0.017181167 -0.0032601756 -13.833648 0 995800 -13.833648 -13.833648 3.4130548e-05 -8.975462e-05 -8.4170433e-05 0.0002763167 -13.833648 0 995900 -13.833648 -13.833648 1.6795347e-05 1.7807631e-05 -3.1408701e-06 3.5719279e-05 -13.833648 0 996000 -13.833648 -13.833648 3.2297338e-06 3.6153213e-06 5.8744816e-06 1.993985e-07 -13.833648 0 996008 -13.833648 -13.833648 6.8168817e-11 2.6307392e-09 -3.8426371e-09 1.4164044e-09 -13.833648 0 Loop time of 15.8782 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8335728759 -13.833647656 -13.833647656 Force two-norm initial, final = 0.061614 1.01928e-09 Force max component initial, final = 0.0383929 2.53607e-10 Final line search alpha, max atom move = 0.5 1.26803e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.553 | 15.553 | 15.553 | 0.0 | 97.95 Neigh | 0.017558 | 0.017558 | 0.017558 | 0.0 | 0.11 Comm | 0.078639 | 0.078639 | 0.078639 | 0.0 | 0.50 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.00 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.01 Other | | 0.228 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137926 ave 137926 max 137926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137926 Ave neighs/atom = 1189.02 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 : 996008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996008 -13.832739 -13.832739 1.3802226 -11.841001 12.315951 3.6657183 -13.832739 0 996100 -13.832758 -13.832758 -0.0075247116 -0.0023323654 -0.0078239085 -0.012417861 -13.832758 0 996200 -13.832758 -13.832758 -0.010271604 -0.0088528521 -0.001260033 -0.020701928 -13.832758 0 996300 -13.832758 -13.832758 -7.6409369e-05 -0.00011849858 -8.5290563e-05 -2.5438962e-05 -13.832758 0 996398 -13.832758 -13.832758 2.2467403e-10 4.3821199e-07 1.2587083e-06 -1.6962463e-06 -13.832758 0 Loop time of 8.66214 on 1 procs for 390 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8327391677 -13.8327579391 -13.8327579391 Force two-norm initial, final = 0.0564939 2.36264e-08 Force max component initial, final = 0.0397772 5.47834e-09 Final line search alpha, max atom move = 0.5 2.73917e-09 Iterations, force evaluations = 390 773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4852 | 8.4852 | 8.4852 | 0.0 | 97.96 Neigh | 0.010006 | 0.010006 | 0.010006 | 0.0 | 0.12 Comm | 0.04277 | 0.04277 | 0.04277 | 0.0 | 0.49 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.01 Other | | 0.1235 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137854 ave 137854 max 137854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137854 Ave neighs/atom = 1188.4 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 : 996398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996398 -13.829346 -13.829346 5.1723643 -10.844749 12.651823 13.710019 -13.829346 0 996400 -13.829361 -13.829361 -0.58441919 1.0621934 -0.45522165 -2.3602293 -13.829361 0 996500 -13.829463 -13.829463 -0.061153561 -0.14131692 0.26521083 -0.30735459 -13.829463 0 996600 -13.829466 -13.829466 0.18207358 0.058156972 0.33347343 0.15459035 -13.829466 0 996700 -13.829466 -13.829466 -0.093837969 -0.083300911 -0.19074225 -0.0074707433 -13.829466 0 996800 -13.829466 -13.829466 0.0058357881 0.030028704 -0.021394323 0.0088729826 -13.829466 0 996900 -13.829466 -13.829466 6.5129465e-05 -0.00035798283 -0.00020277625 0.00075614747 -13.829466 0 997000 -13.829466 -13.829466 1.3577491e-05 9.4337706e-05 7.0498979e-06 -6.0655131e-05 -13.829466 0 997100 -13.829466 -13.829466 7.9542991e-07 7.4390213e-07 1.0562209e-06 5.8616674e-07 -13.829466 0 997109 -13.829466 -13.829466 3.2742951e-09 -8.2706348e-07 1.3437064e-06 -5.0682002e-07 -13.829466 0 Loop time of 15.9745 on 1 procs for 711 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8293457705 -13.8294660189 -13.8294660189 Force two-norm initial, final = 0.0703599 5.76239e-09 Force max component initial, final = 0.0442814 4.33968e-09 Final line search alpha, max atom move = 0.5 2.16984e-09 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.647 | 15.647 | 15.647 | 0.0 | 97.95 Neigh | 0.018732 | 0.018732 | 0.018732 | 0.0 | 0.12 Comm | 0.078516 | 0.078516 | 0.078516 | 0.0 | 0.49 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.0019741 | 0.0019741 | 0.0019741 | 0.0 | 0.01 Other | | 0.2277 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137678 ave 137678 max 137678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137678 Ave neighs/atom = 1186.88 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 : 997109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997109 -13.824778 -13.824778 7.2263753 -9.1399943 11.836835 18.982286 -13.824778 0 997200 -13.824988 -13.824988 -0.54114504 -1.2928421 -0.57166455 0.24107149 -13.824988 0 997300 -13.824992 -13.824992 0.043200591 0.16991532 0.057090707 -0.097404257 -13.824992 0 997400 -13.824992 -13.824992 0.024052442 0.030141934 -0.019640301 0.061655693 -13.824992 0 997500 -13.824992 -13.824992 0.015143734 0.03731252 0.012967558 -0.0048488766 -13.824992 0 997600 -13.824992 -13.824992 -0.010376463 -0.011653481 -0.0078763649 -0.011599544 -13.824992 0 997700 -13.824992 -13.824992 0.0049432873 -0.0043838517 -0.0060214035 0.025235117 -13.824992 0 997800 -13.824992 -13.824992 0.0012416023 0.0038460702 0.00099986536 -0.0011211287 -13.824992 0 997900 -13.824992 -13.824992 -8.7431311e-05 0.00029484999 -5.0692343e-05 -0.00050645158 -13.824992 0 998000 -13.824992 -13.824992 -3.8204476e-06 -2.8901946e-06 -1.5160188e-06 -7.0551295e-06 -13.824992 0 998100 -13.824992 -13.824992 -9.1750669e-08 -1.042049e-07 -6.7907431e-08 -1.0313968e-07 -13.824992 0 998200 -13.824992 -13.824992 4.460775e-10 7.352177e-09 -1.4909337e-09 -4.5230108e-09 -13.824992 0 998300 -13.824992 -13.824992 -2.8970419e-11 -2.7437988e-10 9.3190533e-10 -7.4443671e-10 -13.824992 0 998365 -13.824992 -13.824992 8.3724005e-10 5.0082564e-10 1.5122133e-09 4.9868125e-10 -13.824992 0 Loop time of 28.1235 on 1 procs for 1256 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 = -13.824778351 -13.8249917736 -13.8249917736 Force two-norm initial, final = 0.07918 5.53824e-12 Force max component initial, final = 0.061319 4.88521e-12 Final line search alpha, max atom move = 1 4.88521e-12 Iterations, force evaluations = 1256 2509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.536 | 27.536 | 27.536 | 0.0 | 97.91 Neigh | 0.045155 | 0.045155 | 0.045155 | 0.0 | 0.16 Comm | 0.14023 | 0.14023 | 0.14023 | 0.0 | 0.50 Output | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.00 Modify | 0.0018616 | 0.0018616 | 0.0018616 | 0.0 | 0.01 Other | | 0.3997 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137582 ave 137582 max 137582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137582 Ave neighs/atom = 1186.05 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 : 998365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998365 -13.820093 -13.820093 7.5891561 -7.4477595 10.219063 19.996165 -13.820093 0 998400 -13.820307 -13.820307 -0.17168042 -0.12048851 -0.23088726 -0.1636655 -13.820307 0 998500 -13.820323 -13.820323 -0.083772745 -0.037132175 -0.045170219 -0.16901584 -13.820323 0 998600 -13.820323 -13.820323 -0.03432762 -0.049730723 0.074279635 -0.12753177 -13.820323 0 998700 -13.820323 -13.820323 -0.01523491 -0.020186368 -0.08618852 0.06067016 -13.820323 0 998800 -13.820324 -13.820324 -0.0074750661 -0.0039176666 0.011060019 -0.02956755 -13.820324 0 998900 -13.820324 -13.820324 -0.0045464301 -0.0046494679 -0.019377638 0.010387815 -13.820324 0 999000 -13.820324 -13.820324 -0.0015985544 -0.003788915 -0.0025639369 0.0015571885 -13.820324 0 999003 -13.820324 -13.820324 0.00032022168 0.0006811741 0.0002406181 3.8872834e-05 -13.820324 0 Loop time of 14.309 on 1 procs for 638 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 = -13.8200929287 -13.8203235663 -13.8203235663 Force two-norm initial, final = 0.0776906 3.6567e-06 Force max component initial, final = 0.0646075 2.2017e-06 Final line search alpha, max atom move = 1 2.2017e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.001 | 14.001 | 14.001 | 0.0 | 97.85 Neigh | 0.032184 | 0.032184 | 0.032184 | 0.0 | 0.22 Comm | 0.070945 | 0.070945 | 0.070945 | 0.0 | 0.50 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.01 Other | | 0.2034 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137487 ave 137487 max 137487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137487 Ave neighs/atom = 1185.23 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 : 999003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999003 -13.815939 -13.815939 6.858399 -5.7023707 8.2089706 18.068597 -13.815939 0 999100 -13.816116 -13.816116 0.058529008 -0.49841193 0.58289329 0.091105658 -13.816116 0 999200 -13.816121 -13.816121 -0.27023447 -0.42239537 0.20618792 -0.59449594 -13.816121 0 999300 -13.816123 -13.816123 0.2763544 0.23723362 0.51450732 0.077322267 -13.816123 0 999400 -13.816125 -13.816125 0.16510847 0.11507967 0.36350159 0.01674415 -13.816125 0 999500 -13.816125 -13.816125 0.0034017203 -0.0020622756 0.004146567 0.0081208694 -13.816125 0 999600 -13.816125 -13.816125 0.0001179142 0.00014995899 0.00019728218 6.5014205e-06 -13.816125 0 999700 -13.816125 -13.816125 -8.4556723e-06 -7.8663283e-06 -5.890737e-06 -1.1609952e-05 -13.816125 0 999709 -13.816125 -13.816125 -2.9312147e-09 3.6712453e-07 -3.6526662e-07 -1.0651556e-08 -13.816125 0 Loop time of 15.8476 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8159386476 -13.8161248707 -13.8161248707 Force two-norm initial, final = 0.0678836 9.91485e-09 Force max component initial, final = 0.0583926 2.4326e-09 Final line search alpha, max atom move = 0.5 1.2163e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.499 | 15.499 | 15.499 | 0.0 | 97.80 Neigh | 0.039917 | 0.039917 | 0.039917 | 0.0 | 0.25 Comm | 0.079291 | 0.079291 | 0.079291 | 0.0 | 0.50 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.01 Other | | 0.2284 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137391 ave 137391 max 137391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137391 Ave neighs/atom = 1184.41 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 : 999709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999709 -13.812673 -13.812673 5.4717503 -4.031718 6.0624376 14.384531 -13.812673 0 999800 -13.81279 -13.81279 -0.87031315 -0.91083445 -0.76695035 -0.93315466 -13.81279 0 999900 -13.81279 -13.81279 -0.0012302556 -0.0041664716 -0.0024064892 0.0028821939 -13.81279 0 1000000 -13.81279 -13.81279 -0.00075940263 -0.0021129542 0.0047907011 -0.0049559548 -13.81279 0 1000100 -13.81279 -13.81279 0.00026980255 8.3784037e-05 0.00041927624 0.00030634738 -13.81279 0 1000117 -13.81279 -13.81279 0.00015935892 5.9315826e-05 0.00025713546 0.00016162547 -13.81279 0 Loop time of 9.11137 on 1 procs for 408 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 = -13.8126726219 -13.8127902561 -13.8127902561 Force two-norm initial, final = 0.0530333 1.24626e-06 Force max component initial, final = 0.0464962 8.31268e-07 Final line search alpha, max atom move = 1 8.31268e-07 Iterations, force evaluations = 408 815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9125 | 8.9125 | 8.9125 | 0.0 | 97.82 Neigh | 0.021477 | 0.021477 | 0.021477 | 0.0 | 0.24 Comm | 0.045926 | 0.045926 | 0.045926 | 0.0 | 0.50 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.01 Other | | 0.1307 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137295 ave 137295 max 137295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137295 Ave neighs/atom = 1183.58 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 : 1000117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000117 -13.810481 -13.810481 3.6938545 -2.5653349 3.9328672 9.7140313 -13.810481 0 1000200 -13.810533 -13.810533 0.12996844 0.14984357 0.15735901 0.082702742 -13.810533 0 1000300 -13.810535 -13.810535 -0.098320612 -0.026422336 -0.15830343 -0.11023607 -13.810535 0 1000400 -13.810535 -13.810535 0.022400267 0.027020775 0.020457186 0.01972284 -13.810535 0 1000500 -13.810535 -13.810535 -0.0027591224 -0.0012157589 -0.0032214567 -0.0038401517 -13.810535 0 1000600 -13.810535 -13.810535 -0.0001728583 -0.00026026378 -0.00044401576 0.00018570463 -13.810535 0 1000667 -13.810535 -13.810535 -0.0001625075 -0.00050442308 -0.00031719602 0.00033409659 -13.810535 0 Loop time of 12.3138 on 1 procs for 550 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 = -13.8104807503 -13.8105345928 -13.8105345928 Force two-norm initial, final = 0.035501 2.23208e-06 Force max component initial, final = 0.0314047 1.63101e-06 Final line search alpha, max atom move = 1 1.63101e-06 Iterations, force evaluations = 550 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.049 | 12.049 | 12.049 | 0.0 | 97.85 Neigh | 0.024962 | 0.024962 | 0.024962 | 0.0 | 0.20 Comm | 0.061806 | 0.061806 | 0.061806 | 0.0 | 0.50 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.01 Other | | 0.1769 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137311 ave 137311 max 137311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137311 Ave neighs/atom = 1183.72 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 : 1000667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000667 -13.809451 -13.809451 1.7285079 -1.1842194 1.8083318 4.5614114 -13.809451 0 1000700 -13.809463 -13.809463 -0.20469636 0.40749604 -0.58130682 -0.44027829 -13.809463 0 1000800 -13.809463 -13.809463 -0.0066848913 -0.020969681 0.022950389 -0.022035382 -13.809463 0 1000900 -13.809463 -13.809463 -0.00050198071 -0.003390273 0.0042590375 -0.0023747066 -13.809463 0 1001000 -13.809463 -13.809463 -2.3476749e-06 -2.7788615e-05 3.5808563e-05 -1.5062973e-05 -13.809463 0 1001100 -13.809463 -13.809463 -4.3275767e-06 -4.9062219e-06 7.0050967e-06 -1.5081605e-05 -13.809463 0 1001200 -13.809463 -13.809463 -6.5292554e-08 -3.6009507e-08 -3.90842e-08 -1.2078396e-07 -13.809463 0 1001300 -13.809463 -13.809463 -1.4044051e-09 2.1959239e-09 1.8510608e-10 -6.5942454e-09 -13.809463 0 1001372 -13.809463 -13.809463 -7.1086441e-11 -6.0535744e-11 -7.4480658e-11 -7.824292e-11 -13.809463 0 Loop time of 15.8182 on 1 procs for 705 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8094513212 -13.8094634183 -13.8094634183 Force two-norm initial, final = 0.0166141 6.32143e-13 Force max component initial, final = 0.0147484 2.5298e-13 Final line search alpha, max atom move = 1 2.5298e-13 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.493 | 15.493 | 15.493 | 0.0 | 97.94 Neigh | 0.01452 | 0.01452 | 0.01452 | 0.0 | 0.09 Comm | 0.078496 | 0.078496 | 0.078496 | 0.0 | 0.50 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.01 Other | | 0.2312 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137327 ave 137327 max 137327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137327 Ave neighs/atom = 1183.85 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 : 1001372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001372 -13.809617 -13.809617 -0.23831286 0.15664061 -0.23398754 -0.63759164 -13.809617 0 1001400 -13.809617 -13.809617 -0.0002181756 0.027100478 -0.0026743619 -0.025080643 -13.809617 0 1001500 -13.809617 -13.809617 -8.4616354e-05 -0.00065486563 0.001017269 -0.00061625245 -13.809617 0 1001600 -13.809617 -13.809617 0.00025746595 0.0010042471 -0.0010636827 0.0008318334 -13.809617 0 1001700 -13.809617 -13.809617 -6.581896e-05 -0.0001628812 8.3742155e-05 -0.00011831783 -13.809617 0 1001727 -13.809617 -13.809617 -1.1673748e-08 -7.6852516e-08 9.9813347e-08 -5.7982074e-08 -13.809617 0 Loop time of 7.89107 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8096172435 -13.8096174838 -13.8096174838 Force two-norm initial, final = 0.00229441 2.75435e-08 Force max component initial, final = 0.00206163 5.04137e-09 Final line search alpha, max atom move = 0.5 2.52069e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7384 | 7.7384 | 7.7384 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038879 | 0.038879 | 0.038879 | 0.0 | 0.49 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.01 Other | | 0.1131 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137429 ave 137429 max 137429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137429 Ave neighs/atom = 1184.73 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001727 -13.810973 -13.810973 -2.1085045 1.5235325 -2.1921734 -5.6568727 -13.810973 0 1001800 -13.810992 -13.810992 0.060939649 -0.20647741 -0.17953141 0.56882777 -13.810992 0 1001900 -13.810992 -13.810992 -0.0028443802 -0.0024331377 0.014116164 -0.020216168 -13.810992 0 1002000 -13.810992 -13.810992 -0.0036059419 -0.026717036 0.0034755943 0.012423616 -13.810992 0 1002100 -13.810992 -13.810992 -0.025644826 -0.0048007727 -0.040751557 -0.031382149 -13.810992 0 1002200 -13.810992 -13.810992 0.00030291434 0.00010893166 0.00026509693 0.00053471442 -13.810992 0 1002205 -13.810992 -13.810992 -0.00023903168 -0.00036710663 -0.00015265121 -0.00019733718 -13.810992 0 Loop time of 10.6507 on 1 procs for 478 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 = -13.8109728432 -13.8109922399 -13.8109922399 Force two-norm initial, final = 0.0205918 1.55285e-06 Force max component initial, final = 0.0182912 1.18691e-06 Final line search alpha, max atom move = 1 1.18691e-06 Iterations, force evaluations = 478 955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.42 | 10.42 | 10.42 | 0.0 | 97.83 Neigh | 0.022295 | 0.022295 | 0.022295 | 0.0 | 0.21 Comm | 0.054045 | 0.054045 | 0.054045 | 0.0 | 0.51 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.01 Other | | 0.1537 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137389 ave 137389 max 137389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137389 Ave neighs/atom = 1184.39 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002205 -13.813468 -13.813468 -3.9021434 2.8553572 -4.1705754 -10.391212 -13.813468 0 1002300 -13.813534 -13.813534 0.13169412 0.10763029 0.12704168 0.1604104 -13.813534 0 1002400 -13.813534 -13.813534 0.0076943531 0.0067848205 0.00692273 0.0093755088 -13.813534 0 1002500 -13.813534 -13.813534 0.0097981282 0.012715794 0.011340786 0.0053378036 -13.813534 0 1002600 -13.813534 -13.813534 0.00079126264 0.00078058046 0.00045749656 0.0011357109 -13.813534 0 1002700 -13.813534 -13.813534 0.00017869023 0.00051181804 0.00036445266 -0.00034020002 -13.813534 0 1002782 -13.813534 -13.813534 0.00021990984 0.00027641161 0.00020135395 0.00018196394 -13.813534 0 Loop time of 13.0458 on 1 procs for 577 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.813467923 -13.8135336114 -13.8135336114 Force two-norm initial, final = 0.0380223 1.2874e-06 Force max component initial, final = 0.0335971 8.93546e-07 Final line search alpha, max atom move = 1 8.93546e-07 Iterations, force evaluations = 577 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.769 | 12.769 | 12.769 | 0.0 | 97.88 Neigh | 0.02395 | 0.02395 | 0.02395 | 0.0 | 0.18 Comm | 0.065414 | 0.065414 | 0.065414 | 0.0 | 0.50 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.01 Other | | 0.1861 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137349 ave 137349 max 137349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137349 Ave neighs/atom = 1184.04 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 : 1002782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002782 -13.816986 -13.816986 -5.4105644 4.2235023 -6.0750061 -14.380189 -13.816986 0 1002800 -13.817095 -13.817095 3.8651485 7.10796 3.9166541 0.57083131 -13.817095 0 1002900 -13.817115 -13.817115 -0.10037703 -0.10119309 -0.10931296 -0.090625041 -13.817115 0 1003000 -13.817115 -13.817115 0.049832904 0.064851458 0.041528633 0.043118622 -13.817115 0 1003100 -13.817115 -13.817115 0.0018170424 0.0041833381 0.0022641891 -0.0009964001 -13.817115 0 1003170 -13.817115 -13.817115 3.844128e-05 3.6520512e-05 0.00046711865 -0.00038831533 -13.817115 0 Loop time of 8.64242 on 1 procs for 388 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8169863932 -13.8171150861 -13.8171150861 Force two-norm initial, final = 0.0531968 2.21115e-06 Force max component initial, final = 0.0464884 1.5099e-06 Final line search alpha, max atom move = 1 1.5099e-06 Iterations, force evaluations = 388 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4383 | 8.4383 | 8.4383 | 0.0 | 97.64 Neigh | 0.036482 | 0.036482 | 0.036482 | 0.0 | 0.42 Comm | 0.043752 | 0.043752 | 0.043752 | 0.0 | 0.51 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.00 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.01 Other | | 0.1231 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137317 ave 137317 max 137317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137317 Ave neighs/atom = 1183.77 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 : 1003170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003170 -13.821294 -13.821294 -6.5595864 5.5953786 -7.9252341 -17.348904 -13.821294 0 1003200 -13.821469 -13.821469 -0.24471578 -0.16606219 -0.18084531 -0.38723984 -13.821469 0 1003300 -13.821484 -13.821484 0.1243481 0.14922711 0.071783855 0.15203333 -13.821484 0 1003400 -13.821484 -13.821484 0.0010887298 -0.0021375324 0.0086678811 -0.0032641594 -13.821484 0 1003500 -13.821484 -13.821484 -0.00066311764 -0.0051469976 -0.0040997362 0.0072573809 -13.821484 0 1003600 -13.821484 -13.821484 -0.0010195163 -0.00086141556 0.00090709252 -0.0031042258 -13.821484 0 1003700 -13.821484 -13.821484 2.3843206e-05 -0.00012078528 -8.6979367e-06 0.00020101283 -13.821484 0 1003800 -13.821484 -13.821484 -3.00247e-05 0.00010908265 4.1423388e-06 -0.00020329909 -13.821484 0 1003900 -13.821484 -13.821484 -7.5628927e-06 8.5204175e-06 7.101772e-06 -3.8310868e-05 -13.821484 0 1004000 -13.821484 -13.821484 -5.6885856e-06 -9.4741194e-06 -9.2363189e-06 1.6446814e-06 -13.821484 0 1004100 -13.821484 -13.821484 5.3919411e-06 2.7233933e-06 2.8749417e-06 1.0577488e-05 -13.821484 0 1004200 -13.821484 -13.821484 5.5570032e-07 2.3114765e-06 2.181653e-06 -2.8260285e-06 -13.821484 0 1004225 -13.821484 -13.821484 -3.0272051e-08 8.282861e-08 5.5227258e-08 -2.2887202e-07 -13.821484 0 Loop time of 23.5025 on 1 procs for 1055 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8212942183 -13.8214842202 -13.8214842202 Force two-norm initial, final = 0.0653357 1.38112e-09 Force max component initial, final = 0.0560758 7.39803e-10 Final line search alpha, max atom move = 0.5 3.69901e-10 Iterations, force evaluations = 1055 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.99 | 22.99 | 22.99 | 0.0 | 97.82 Neigh | 0.057981 | 0.057981 | 0.057981 | 0.0 | 0.25 Comm | 0.11835 | 0.11835 | 0.11835 | 0.0 | 0.50 Output | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.00 Modify | 0.0016036 | 0.0016036 | 0.0016036 | 0.0 | 0.01 Other | | 0.3345 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137429 ave 137429 max 137429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137429 Ave neighs/atom = 1184.73 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 : 1004225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004225 -13.825969 -13.825969 -6.9797261 7.1611753 -9.6502074 -18.450146 -13.825969 0 1004300 -13.826182 -13.826182 -0.15963439 -0.4437431 -0.68571016 0.65055008 -13.826182 0 1004400 -13.826187 -13.826187 0.22951557 0.19277177 0.39015371 0.10562122 -13.826187 0 1004500 -13.826188 -13.826188 -0.064898106 0.058140085 -0.3580752 0.1052408 -13.826188 0 1004600 -13.826189 -13.826189 0.0093586795 0.022320978 0.0052678467 0.00048721381 -13.826189 0 1004700 -13.826189 -13.826189 0.0012732354 0.0029159512 0.0044755166 -0.0035717616 -13.826189 0 1004800 -13.826189 -13.826189 0.0014105862 0.0029951025 0.00036836558 0.00086829043 -13.826189 0 1004900 -13.826189 -13.826189 0.0021110771 0.0018362931 0.0022784073 0.0022185308 -13.826189 0 1004931 -13.826189 -13.826189 -2.2161386e-06 -7.478059e-06 -2.5191362e-07 1.0815567e-06 -13.826189 0 Loop time of 15.7915 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.825969407 -13.8261891328 -13.8261891328 Force two-norm initial, final = 0.0722815 4.754e-07 Force max component initial, final = 0.0596227 9.46975e-08 Final line search alpha, max atom move = 0.5 4.73487e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.444 | 15.444 | 15.444 | 0.0 | 97.80 Neigh | 0.038476 | 0.038476 | 0.038476 | 0.0 | 0.24 Comm | 0.081011 | 0.081011 | 0.081011 | 0.0 | 0.51 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0011816 | 0.0011816 | 0.0011816 | 0.0 | 0.01 Other | | 0.2269 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137464 ave 137464 max 137464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137464 Ave neighs/atom = 1185.03 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 : 1004931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004931 -13.830302 -13.830302 -6.348292 8.7856723 -11.057335 -16.773214 -13.830302 0 1005000 -13.830482 -13.830482 0.24886965 0.46987654 0.03747962 0.2392528 -13.830482 0 1005100 -13.830485 -13.830485 0.17121192 0.13470719 0.20490269 0.17402588 -13.830485 0 1005200 -13.830486 -13.830486 0.25606935 0.17184969 0.23474747 0.3616109 -13.830486 0 1005300 -13.830488 -13.830488 0.05181976 -0.041239012 0.20427507 -0.0075767816 -13.830488 0 1005400 -13.830489 -13.830489 0.013189513 0.019081026 0.0064579185 0.014029593 -13.830489 0 1005500 -13.830489 -13.830489 0.0014695082 0.0009426575 0.001883902 0.0015819652 -13.830489 0 1005600 -13.830489 -13.830489 0.00122266 0.0024716706 0.0013715619 -0.00017525241 -13.830489 0 1005629 -13.830489 -13.830489 0.0010488375 0.0013522243 0.0010018904 0.00079239783 -13.830489 0 Loop time of 15.6782 on 1 procs for 698 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 = -13.830302397 -13.8304889974 -13.8304889974 Force two-norm initial, final = 0.0717933 6.18484e-06 Force max component initial, final = 0.0541916 4.36698e-06 Final line search alpha, max atom move = 1 4.36698e-06 Iterations, force evaluations = 698 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.332 | 15.332 | 15.332 | 0.0 | 97.79 Neigh | 0.039157 | 0.039157 | 0.039157 | 0.0 | 0.25 Comm | 0.079475 | 0.079475 | 0.079475 | 0.0 | 0.51 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.00 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.01 Other | | 0.2262 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137568 ave 137568 max 137568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137568 Ave neighs/atom = 1185.93 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 : 1005629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005629 -13.83323 -13.83323 -4.1883695 10.468711 -11.947554 -11.086266 -13.83323 0 1005700 -13.833316 -13.833316 -0.096216498 -0.23727107 -0.14031037 0.088931947 -13.833316 0 1005800 -13.833318 -13.833318 0.0054896149 0.00085674784 0.014426549 0.0011855476 -13.833318 0 1005900 -13.833318 -13.833318 -0.030061628 -0.063211884 -0.016234907 -0.010738094 -13.833318 0 1005985 -13.833318 -13.833318 0.00024525947 0.00024743422 0.00025394233 0.00023440185 -13.833318 0 Loop time of 7.87131 on 1 procs for 356 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8332303212 -13.833317892 -13.833317892 Force two-norm initial, final = 0.063052 1.67476e-06 Force max component initial, final = 0.038593 8.20368e-07 Final line search alpha, max atom move = 0.5 4.10184e-07 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6917 | 7.6917 | 7.6917 | 0.0 | 97.72 Neigh | 0.026077 | 0.026077 | 0.026077 | 0.0 | 0.33 Comm | 0.04013 | 0.04013 | 0.04013 | 0.0 | 0.51 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.01 Other | | 0.1127 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137592 ave 137592 max 137592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137592 Ave neighs/atom = 1186.14 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 : 1005985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005985 -13.833437 -13.833437 -0.17862923 11.936698 -11.991937 -0.48064813 -13.833437 0 1006000 -13.833448 -13.833448 -0.0012888586 -0.0041673608 -0.004457464 0.0047582491 -13.833448 0 1006100 -13.833448 -13.833448 0.00072175646 -0.0020408762 -0.003613967 0.0078201125 -13.833448 0 1006200 -13.833448 -13.833448 0.0018501686 0.0014509949 0.001850201 0.0022493099 -13.833448 0 1006300 -13.833448 -13.833448 0.00044364667 0.001210063 0.00097695582 -0.00085607878 -13.833448 0 1006400 -13.833448 -13.833448 -0.00020720703 -0.00016011245 -0.00028405689 -0.00017745174 -13.833448 0 1006500 -13.833448 -13.833448 -0.00011570675 -0.0001737279 -5.496451e-05 -0.00011842785 -13.833448 0 1006600 -13.833448 -13.833448 -8.7033479e-05 -1.2088023e-05 -0.00013997972 -0.0001090327 -13.833448 0 1006691 -13.833448 -13.833448 -2.982322e-07 -8.7139263e-07 8.0737278e-07 -8.3067674e-07 -13.833448 0 Loop time of 15.7729 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.833436921 -13.8334476919 -13.8334476919 Force two-norm initial, final = 0.0546716 2.41777e-07 Force max component initial, final = 0.0387315 6.26982e-08 Final line search alpha, max atom move = 0.5 3.13491e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.467 | 15.467 | 15.467 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078355 | 0.078355 | 0.078355 | 0.0 | 0.50 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 0.01 Other | | 0.2258 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137593 ave 137593 max 137593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137593 Ave neighs/atom = 1186.15 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006691 -13.829825 -13.829825 5.4624913 12.625214 -10.942192 14.704452 -13.829825 0 1006700 -13.829924 -13.829924 2.3632191 6.8766689 -0.14944207 0.36243041 -13.829924 0 1006800 -13.82996 -13.82996 0.087047576 -0.22602798 0.58916955 -0.10199884 -13.82996 0 1006900 -13.829961 -13.829961 0.044081353 0.19159509 -0.037250683 -0.022100351 -13.829961 0 1007000 -13.829961 -13.829961 0.034409411 0.040498815 -0.00079517996 0.063524597 -13.829961 0 1007100 -13.829961 -13.829961 -0.031771725 -0.043155337 -0.029275791 -0.022884046 -13.829961 0 1007200 -13.829961 -13.829961 -5.1361141e-05 0.00010359728 -0.00011473528 -0.00014294542 -13.829961 0 1007213 -13.829961 -13.829961 8.0695946e-06 3.4196548e-06 2.2089218e-05 -1.3000894e-06 -13.829961 0 Loop time of 11.6351 on 1 procs for 522 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8298245298 -13.8299614347 -13.8299614347 Force two-norm initial, final = 0.0726227 1.20375e-07 Force max component initial, final = 0.0474921 7.13734e-08 Final line search alpha, max atom move = 0.5 3.56867e-08 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.378 | 11.378 | 11.378 | 0.0 | 97.79 Neigh | 0.029474 | 0.029474 | 0.029474 | 0.0 | 0.25 Comm | 0.058873 | 0.058873 | 0.058873 | 0.0 | 0.51 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.01 Other | | 0.1674 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137617 ave 137617 max 137617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137617 Ave neighs/atom = 1186.35 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 : 1007213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007213 -13.822232 -13.822232 11.699677 12.055701 -8.8997393 31.943069 -13.822232 0 1007300 -13.822797 -13.822797 0.031678834 0.11971843 -0.0029113428 -0.021770581 -13.822797 0 1007400 -13.8228 -13.8228 0.28884468 0.37360735 0.18315367 0.30977301 -13.8228 0 1007500 -13.822801 -13.822801 0.041453073 0.037864153 0.053028857 0.033466208 -13.822801 0 1007600 -13.822801 -13.822801 -0.0053702606 -0.011690025 -0.014593683 0.010172926 -13.822801 0 1007700 -13.822801 -13.822801 -9.3448205e-05 -0.00011333446 -8.8796514e-05 -7.8213646e-05 -13.822801 0 1007800 -13.822801 -13.822801 -4.0817631e-06 -4.7428582e-06 -5.4578297e-06 -2.0446012e-06 -13.822801 0 1007900 -13.822801 -13.822801 -3.1455212e-07 -4.9725665e-07 -3.6921666e-07 -7.7183059e-08 -13.822801 0 1007919 -13.822801 -13.822801 2.4859607e-10 7.094049e-09 -1.041006e-08 4.0617989e-09 -13.822801 0 Loop time of 16.0789 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8222318591 -13.8228010378 -13.8228010378 Force two-norm initial, final = 0.116127 3.8804e-10 Force max component initial, final = 0.103185 7.58536e-11 Final line search alpha, max atom move = 0.5 3.79268e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.701 | 15.701 | 15.701 | 0.0 | 97.65 Neigh | 0.065838 | 0.065838 | 0.065838 | 0.0 | 0.41 Comm | 0.081273 | 0.081273 | 0.081273 | 0.0 | 0.51 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.01 Other | | 0.2298 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137558 ave 137558 max 137558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137558 Ave neighs/atom = 1185.84 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 : 1007919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007919 -13.811706 -13.811706 16.846403 10.115762 -6.4829268 46.906375 -13.811706 0 1008000 -13.812828 -13.812828 0.41165403 0.95166609 0.029948369 0.25334764 -13.812828 0 1008100 -13.812848 -13.812848 0.0057634023 -0.017232663 0.016646085 0.017876785 -13.812848 0 1008200 -13.812848 -13.812848 0.045444141 0.11470157 -0.060340202 0.081971055 -13.812848 0 1008300 -13.812848 -13.812848 -0.010574019 0.028750808 -0.027833152 -0.032639715 -13.812848 0 1008400 -13.812848 -13.812848 -0.014424088 -0.0053890503 -0.028078293 -0.0098049206 -13.812848 0 1008500 -13.812848 -13.812848 2.9964395e-05 -0.00038320885 0.00018050276 0.00029259928 -13.812848 0 1008600 -13.812848 -13.812848 0.00066008333 0.00037356503 0.00091173781 0.00069494715 -13.812848 0 1008625 -13.812848 -13.812848 2.7312544e-08 6.373044e-07 -2.6209772e-07 -2.9326904e-07 -13.812848 0 Loop time of 15.8754 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8117057356 -13.8128480446 -13.8128480446 Force two-norm initial, final = 0.159772 8.09191e-08 Force max component initial, final = 0.15157 2.05374e-08 Final line search alpha, max atom move = 0.5 1.02687e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.472 | 15.472 | 15.472 | 0.0 | 97.46 Neigh | 0.092857 | 0.092857 | 0.092857 | 0.0 | 0.58 Comm | 0.082711 | 0.082711 | 0.082711 | 0.0 | 0.52 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.01 Other | | 0.2268 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137510 ave 137510 max 137510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137510 Ave neighs/atom = 1185.43 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 : 1008625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008625 -13.799845 -13.799845 19.841825 7.2980355 -4.3059775 56.533417 -13.799845 0 1008700 -13.801387 -13.801387 0.4795642 -0.003261155 0.51781545 0.92413831 -13.801387 0 1008800 -13.801409 -13.801409 0.33670913 0.065792931 0.2318291 0.71250537 -13.801409 0 1008900 -13.801412 -13.801412 -0.2044316 -0.47399295 0.081778658 -0.22108049 -13.801412 0 1009000 -13.801417 -13.801417 -0.073208125 -0.12604968 -0.068375958 -0.025198741 -13.801417 0 1009100 -13.801417 -13.801417 -0.0074475695 -0.00071204233 -0.011395021 -0.010235645 -13.801417 0 1009200 -13.801417 -13.801417 0.00022524531 8.7812748e-05 0.0003827793 0.00020514387 -13.801417 0 1009300 -13.801417 -13.801417 2.4705416e-07 -2.4240035e-07 -4.2342158e-07 1.4069844e-06 -13.801417 0 1009348 -13.801417 -13.801417 -3.4808597e-08 -1.3753708e-07 1.1796834e-08 2.1314453e-08 -13.801417 0 Loop time of 16.2998 on 1 procs for 723 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.799845377 -13.8014172869 -13.8014172869 Force two-norm initial, final = 0.188766 1.64715e-09 Force max component initial, final = 0.182766 4.44938e-10 Final line search alpha, max atom move = 0.5 2.22469e-10 Iterations, force evaluations = 723 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.851 | 15.851 | 15.851 | 0.0 | 97.25 Neigh | 0.12945 | 0.12945 | 0.12945 | 0.0 | 0.79 Comm | 0.08603 | 0.08603 | 0.08603 | 0.0 | 0.53 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.0011177 | 0.0011177 | 0.0011177 | 0.0 | 0.01 Other | | 0.2318 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137264 ave 137264 max 137264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137264 Ave neighs/atom = 1183.31 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 : 1009348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009348 -13.787973 -13.787973 20.757704 4.452604 -2.6108415 60.431348 -13.787973 0 1009400 -13.789634 -13.789634 0.020148476 -0.31965696 -0.00636644 0.38646882 -13.789634 0 1009500 -13.789698 -13.789698 0.066572972 0.065270786 0.11826578 0.016182351 -13.789698 0 1009600 -13.789699 -13.789699 -0.062043354 -0.099758983 -0.074773071 -0.011598009 -13.789699 0 1009700 -13.789699 -13.789699 -0.0084887615 -0.0040899225 -0.013484367 -0.007891995 -13.789699 0 1009800 -13.789699 -13.789699 -0.0044663049 -0.00024539412 -0.013594718 0.00044119764 -13.789699 0 1009900 -13.789699 -13.789699 0.0082111049 0.0077709673 0.0022472115 0.014615136 -13.789699 0 1010000 -13.789699 -13.789699 0.00078045193 0.0040917035 0.0064252961 -0.0081756438 -13.789699 0 1010100 -13.789699 -13.789699 -0.0033076461 -0.0012988479 -0.0017376056 -0.0068864848 -13.789699 0 1010200 -13.789699 -13.789699 -5.3856886e-05 -4.8981725e-05 -9.3987896e-05 -1.8601036e-05 -13.789699 0 1010298 -13.789699 -13.789699 5.4744985e-08 1.0122967e-07 3.0589374e-07 -2.4288845e-07 -13.789699 0 Loop time of 21.2683 on 1 procs for 950 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 = -13.7879732827 -13.7896988798 -13.7896988798 Force two-norm initial, final = 0.200306 1.9633e-09 Force max component initial, final = 0.195481 9.90091e-10 Final line search alpha, max atom move = 1 9.90091e-10 Iterations, force evaluations = 950 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.762 | 20.762 | 20.762 | 0.0 | 97.62 Neigh | 0.088716 | 0.088716 | 0.088716 | 0.0 | 0.42 Comm | 0.1095 | 0.1095 | 0.1095 | 0.0 | 0.51 Output | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.00 Modify | 0.0015135 | 0.0015135 | 0.0015135 | 0.0 | 0.01 Other | | 0.3063 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137120 ave 137120 max 137120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137120 Ave neighs/atom = 1182.07 Neighbor list builds = 37 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010298 -13.776866 -13.776866 20.006395 1.9043004 -1.4714886 59.586373 -13.776866 0 1010300 -13.776966 -13.776966 -0.5623305 2.3412418 2.8647884 -6.8930217 -13.776966 0 1010400 -13.778498 -13.778498 0.32925089 0.52391549 -0.3545504 0.81838759 -13.778498 0 1010500 -13.778506 -13.778506 -0.18357779 -0.30976615 -0.06832553 -0.17264168 -13.778506 0 1010600 -13.778506 -13.778506 -0.16515841 -0.31780615 -0.1650542 -0.012614883 -13.778506 0 1010700 -13.778508 -13.778508 -0.049048266 -0.037420199 -0.039397752 -0.070326849 -13.778508 0 1010800 -13.778508 -13.778508 0.014063398 0.01479674 0.013246624 0.014146831 -13.778508 0 1010900 -13.778508 -13.778508 -0.00017131508 -0.00024169193 -9.9288134e-05 -0.00017296517 -13.778508 0 1011000 -13.778508 -13.778508 0.00015670026 2.5040528e-05 0.00037718775 6.7872503e-05 -13.778508 0 1011100 -13.778508 -13.778508 -6.4055374e-06 -4.1177935e-05 3.9931661e-06 1.7968157e-05 -13.778508 0 1011200 -13.778508 -13.778508 1.2939478e-07 1.6205341e-07 4.8735342e-07 -2.612225e-07 -13.778508 0 1011228 -13.778508 -13.778508 1.7304351e-07 8.4162555e-08 1.9513121e-07 2.3983677e-07 -13.778508 0 Loop time of 20.7291 on 1 procs for 930 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 = -13.7768662773 -13.7785076241 -13.7785076241 Force two-norm initial, final = 0.19696 1.03963e-09 Force max component initial, final = 0.192869 7.76254e-10 Final line search alpha, max atom move = 1 7.76254e-10 Iterations, force evaluations = 930 1857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.223 | 20.223 | 20.223 | 0.0 | 97.56 Neigh | 0.095509 | 0.095509 | 0.095509 | 0.0 | 0.46 Comm | 0.10788 | 0.10788 | 0.10788 | 0.0 | 0.52 Output | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.00 Modify | 0.0014424 | 0.0014424 | 0.0014424 | 0.0 | 0.01 Other | | 0.3014 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137000 ave 137000 max 137000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137000 Ave neighs/atom = 1181.03 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 : 1011228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011228 -13.766878 -13.766878 18.372754 0.10364085 -0.76845945 55.783081 -13.766878 0 1011300 -13.768277 -13.768277 -0.11554623 -0.10495884 0.05110729 -0.29278713 -13.768277 0 1011400 -13.7683 -13.7683 0.042439437 0.24444577 -0.10229259 -0.01483487 -13.7683 0 1011500 -13.768301 -13.768301 0.009424773 0.04202526 -0.017701247 0.003950306 -13.768301 0 1011600 -13.768301 -13.768301 0.12577946 0.19486763 0.067575267 0.11489548 -13.768301 0 1011700 -13.768301 -13.768301 0.007615729 0.0038604502 0.0082159043 0.010770832 -13.768301 0 1011800 -13.768301 -13.768301 -0.0016632298 -0.014823746 9.4708686e-05 0.0097393474 -13.768301 0 1011900 -13.768301 -13.768301 -0.00021700891 -0.00055142697 -4.1447686e-05 -5.8152061e-05 -13.768301 0 1011934 -13.768301 -13.768301 -6.4936452e-07 -2.7281351e-07 -4.3461272e-07 -1.2406673e-06 -13.768301 0 Loop time of 15.9354 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7668784741 -13.7683008655 -13.7683008655 Force two-norm initial, final = 0.184254 3.55241e-07 Force max component initial, final = 0.180674 6.33008e-08 Final line search alpha, max atom move = 0.5 3.16504e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.528 | 15.528 | 15.528 | 0.0 | 97.44 Neigh | 0.096087 | 0.096087 | 0.096087 | 0.0 | 0.60 Comm | 0.082572 | 0.082572 | 0.082572 | 0.0 | 0.52 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.01 Other | | 0.2272 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136977 ave 136977 max 136977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136977 Ave neighs/atom = 1180.84 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 : 1011934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011934 -13.75813 -13.75813 16.257107 -1.1303735 -0.37233421 50.27403 -13.75813 0 1012000 -13.759264 -13.759264 0.17647591 0.086077443 0.22838681 0.21496349 -13.759264 0 1012100 -13.75928 -13.75928 -0.5494058 -0.90360146 -0.83473326 0.09011732 -13.75928 0 1012200 -13.759282 -13.759282 0.066739665 0.087337938 -0.070757071 0.18363813 -13.759282 0 1012300 -13.759283 -13.759283 0.0018347953 0.0035167897 0.0012786219 0.00070897426 -13.759283 0 1012400 -13.759283 -13.759283 -0.0064251936 0.03206332 -0.021706844 -0.029632057 -13.759283 0 1012500 -13.759283 -13.759283 -1.4388892e-05 -3.2780427e-05 -1.8406879e-05 8.0206286e-06 -13.759283 0 1012600 -13.759283 -13.759283 -5.6844049e-05 -7.8433842e-05 -1.7767165e-05 -7.433114e-05 -13.759283 0 1012678 -13.759283 -13.759283 -2.0687913e-07 -3.7016538e-07 -2.0996783e-07 -4.0504175e-08 -13.759283 0 Loop time of 16.6825 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.7581295409 -13.7592829015 -13.7592829015 Force two-norm initial, final = 0.166092 2.0894e-09 Force max component initial, final = 0.162931 1.20044e-09 Final line search alpha, max atom move = 0.5 6.00218e-10 Iterations, force evaluations = 744 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.294 | 16.294 | 16.294 | 0.0 | 97.67 Neigh | 0.062427 | 0.062427 | 0.062427 | 0.0 | 0.37 Comm | 0.085229 | 0.085229 | 0.085229 | 0.0 | 0.51 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 0.01 Other | | 0.2395 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136879 ave 136879 max 136879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136879 Ave neighs/atom = 1179.99 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 : 1012678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012678 -13.759628 -13.759628 -0.54968789 -0.12512228 0.22389531 -1.7478367 -13.759628 0 1012700 -13.75963 -13.75963 -0.029607768 5.3042569e-05 -0.044524696 -0.04435165 -13.75963 0 1012800 -13.75963 -13.75963 -0.0026016782 0.0016700336 -0.010846982 0.0013719139 -13.75963 0 1012900 -13.75963 -13.75963 -0.0063559297 -0.0062315156 -0.0050209541 -0.0078153195 -13.75963 0 1013000 -13.75963 -13.75963 7.2494194e-06 1.2298358e-05 -2.1905042e-06 1.1640405e-05 -13.75963 0 1013002 -13.75963 -13.75963 -7.5991659e-05 -0.00013551639 -1.6052319e-05 -7.6406267e-05 -13.75963 0 Loop time of 7.22025 on 1 procs for 324 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 = -13.7596283994 -13.759630019 -13.759630019 Force two-norm initial, final = 0.00583334 5.07777e-07 Force max component initial, final = 0.0056677 4.39429e-07 Final line search alpha, max atom move = 1 4.39429e-07 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0734 | 7.0734 | 7.0734 | 0.0 | 97.97 Neigh | 0.004596 | 0.004596 | 0.004596 | 0.0 | 0.06 Comm | 0.036421 | 0.036421 | 0.036421 | 0.0 | 0.50 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.01 Other | | 0.1052 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136943 ave 136943 max 136943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136943 Ave neighs/atom = 1180.54 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013002 -13.750966 -13.750966 14.066433 -1.7989309 -0.073683526 44.071913 -13.750966 0 1013100 -13.751846 -13.751846 -0.29584853 -0.26887243 -0.096804357 -0.5218688 -13.751846 0 1013200 -13.751851 -13.751851 0.47296246 0.45134628 0.31068131 0.65685978 -13.751851 0 1013300 -13.751852 -13.751852 0.11994521 0.13670876 0.15892458 0.064202299 -13.751852 0 1013400 -13.751853 -13.751853 0.029131538 -0.019838438 0.061366736 0.045866317 -13.751853 0 1013500 -13.751853 -13.751853 0.0064139319 0.0092671306 -0.00093808433 0.010912749 -13.751853 0 1013600 -13.751853 -13.751853 0.0044007486 0.011027199 0.00065294688 0.0015220999 -13.751853 0 1013700 -13.751853 -13.751853 0.00043448098 -0.00017252867 0.00064925895 0.00082671265 -13.751853 0 1013708 -13.751853 -13.751853 -2.6538e-06 -1.3870998e-05 4.220657e-06 1.6889405e-06 -13.751853 0 Loop time of 15.8439 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7509656785 -13.7518531638 -13.7518531638 Force two-norm initial, final = 0.145676 1.27304e-06 Force max component initial, final = 0.142909 2.74165e-07 Final line search alpha, max atom move = 0.5 1.37083e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.466 | 15.466 | 15.466 | 0.0 | 97.61 Neigh | 0.066245 | 0.066245 | 0.066245 | 0.0 | 0.42 Comm | 0.081617 | 0.081617 | 0.081617 | 0.0 | 0.52 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.01 Other | | 0.229 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136783 ave 136783 max 136783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136783 Ave neighs/atom = 1179.16 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 : 1013708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013708 -13.744646 -13.744646 11.929048 -2.0234012 0.044061868 37.766484 -13.744646 0 1013800 -13.745291 -13.745291 0.083826496 0.030571486 0.34043078 -0.11952278 -13.745291 0 1013900 -13.745296 -13.745296 0.13980296 0.049589789 0.033608332 0.33621076 -13.745296 0 1014000 -13.745297 -13.745297 0.1845699 0.10166253 0.28970423 0.16234295 -13.745297 0 1014100 -13.745298 -13.745298 -0.0070056818 -0.0063438585 0.012196244 -0.026869431 -13.745298 0 1014200 -13.745299 -13.745299 -0.0066537217 0.00099854944 0.02006318 -0.041022894 -13.745299 0 1014300 -13.745299 -13.745299 0.0029753634 0.0030584214 0.0020029777 0.0038646911 -13.745299 0 1014400 -13.745299 -13.745299 -8.570838e-05 -0.00020859999 -0.00021512067 0.00016659553 -13.745299 0 1014414 -13.745299 -13.745299 -2.3520369e-08 1.7905249e-06 -2.3093411e-06 4.4825503e-07 -13.745299 0 Loop time of 15.6875 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7446463665 -13.7452985707 -13.7452985707 Force two-norm initial, final = 0.124894 2.18349e-07 Force max component initial, final = 0.122525 4.65805e-08 Final line search alpha, max atom move = 0.5 2.32902e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.317 | 15.317 | 15.317 | 0.0 | 97.64 Neigh | 0.062072 | 0.062072 | 0.062072 | 0.0 | 0.40 Comm | 0.080175 | 0.080175 | 0.080175 | 0.0 | 0.51 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.01 Other | | 0.2272 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136823 ave 136823 max 136823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136823 Ave neighs/atom = 1179.51 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 : 1014414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014414 -13.739462 -13.739462 9.6761281 -2.1323041 0.067991527 31.092697 -13.739462 0 1014500 -13.739913 -13.739913 0.088495123 0.086763359 0.082615805 0.096106204 -13.739913 0 1014600 -13.739913 -13.739913 -0.020407166 0.015844339 -0.025742887 -0.051322949 -13.739913 0 1014700 -13.739913 -13.739913 0.001400919 -0.0022957725 0.0019675526 0.004530977 -13.739913 0 1014769 -13.739913 -13.739913 -3.2409794e-08 2.7937092e-06 -2.4046899e-06 -4.8624864e-07 -13.739913 0 Loop time of 7.91577 on 1 procs for 355 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.739462321 -13.7399133108 -13.7399133108 Force two-norm initial, final = 0.102942 1.95599e-07 Force max component initial, final = 0.100919 3.90121e-08 Final line search alpha, max atom move = 0.5 1.9506e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7071 | 7.7071 | 7.7071 | 0.0 | 97.36 Neigh | 0.052516 | 0.052516 | 0.052516 | 0.0 | 0.66 Comm | 0.041569 | 0.041569 | 0.041569 | 0.0 | 0.53 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.00 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.01 Other | | 0.114 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136793 ave 136793 max 136793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136793 Ave neighs/atom = 1179.25 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 : 1014769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014769 -13.735342 -13.735342 7.6623948 -1.9132499 0.097276049 24.803158 -13.735342 0 1014800 -13.7356 -13.7356 0.95982682 2.9040864 0.68329178 -0.70789771 -13.7356 0 1014900 -13.735622 -13.735622 -0.45915409 -0.78359915 -0.60088491 0.007021792 -13.735622 0 1015000 -13.735628 -13.735628 -0.063637123 -0.30736346 -0.028306689 0.14475878 -13.735628 0 1015100 -13.73563 -13.73563 -0.32020252 -0.34653905 -0.020833951 -0.59323458 -13.73563 0 1015200 -13.735632 -13.735632 -0.18286876 -0.19499956 -0.15902892 -0.1945778 -13.735632 0 1015300 -13.735633 -13.735633 0.082121638 0.082330996 0.075553963 0.088479955 -13.735633 0 1015400 -13.735633 -13.735633 -0.029631809 -0.038043486 -0.023590181 -0.027261758 -13.735633 0 1015500 -13.735633 -13.735633 -0.0011927864 -0.0025124459 0.0025968933 -0.0036628066 -13.735633 0 1015600 -13.735633 -13.735633 0.0002439629 -8.7735093e-05 -0.00045093148 0.0012705553 -13.735633 0 1015700 -13.735633 -13.735633 1.9796757e-06 0.00014859217 -6.2736997e-06 -0.00013637944 -13.735633 0 1015800 -13.735633 -13.735633 -1.9116082e-05 -8.6280149e-05 1.9709717e-05 9.2221871e-06 -13.735633 0 1015826 -13.735633 -13.735633 -2.0197068e-08 -3.865203e-07 8.7532778e-08 2.3839632e-07 -13.735633 0 Loop time of 23.4822 on 1 procs for 1057 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7353417093 -13.7356325858 -13.7356325858 Force two-norm initial, final = 0.0821757 7.4509e-08 Force max component initial, final = 0.0805351 1.53499e-08 Final line search alpha, max atom move = 0.5 7.67493e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.956 | 22.956 | 22.956 | 0.0 | 97.76 Neigh | 0.067192 | 0.067192 | 0.067192 | 0.0 | 0.29 Comm | 0.11943 | 0.11943 | 0.11943 | 0.0 | 0.51 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.0016937 | 0.0016937 | 0.0016937 | 0.0 | 0.01 Other | | 0.3372 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136741 ave 136741 max 136741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136741 Ave neighs/atom = 1178.8 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 : 1015826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015826 -13.732227 -13.732227 5.7655532 -1.5636518 0.090903899 18.769408 -13.732227 0 1015900 -13.732391 -13.732391 -0.51879558 -0.23942912 -0.87195883 -0.44499878 -13.732391 0 1016000 -13.732394 -13.732394 0.1106295 0.13981151 0.062801298 0.12927569 -13.732394 0 1016100 -13.732395 -13.732395 -0.093402752 -0.25959056 0.020987598 -0.041605292 -13.732395 0 1016200 -13.732396 -13.732396 -0.08533596 -0.11724426 -0.035429032 -0.10333459 -13.732396 0 1016300 -13.732396 -13.732396 1.8228581e-05 8.3377975e-05 -0.00097751212 0.00094881989 -13.732396 0 1016400 -13.732396 -13.732396 4.288294e-06 2.9814776e-06 -1.4496824e-05 2.4380229e-05 -13.732396 0 1016500 -13.732396 -13.732396 2.5231328e-07 -1.234312e-07 2.8465067e-07 5.9572036e-07 -13.732396 0 1016532 -13.732396 -13.732396 3.2532944e-09 -1.3520017e-08 2.6299296e-08 -3.0193957e-09 -13.732396 0 Loop time of 15.7528 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7322272047 -13.7323960853 -13.7323960853 Force two-norm initial, final = 0.0622178 1.24373e-09 Force max component initial, final = 0.0609625 2.58252e-10 Final line search alpha, max atom move = 0.5 1.29126e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.39 | 15.39 | 15.39 | 0.0 | 97.70 Neigh | 0.055567 | 0.055567 | 0.055567 | 0.0 | 0.35 Comm | 0.079537 | 0.079537 | 0.079537 | 0.0 | 0.50 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 0.01 Other | | 0.2261 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136677 ave 136677 max 136677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136677 Ave neighs/atom = 1178.25 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 : 1016532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016532 -13.730072 -13.730072 3.964356 -1.1050705 0.051068089 12.947071 -13.730072 0 1016600 -13.730151 -13.730151 0.55650445 0.7773645 0.49303107 0.39911778 -13.730151 0 1016700 -13.730154 -13.730154 -0.089432555 0.046622762 -0.31901104 0.0040906104 -13.730154 0 1016800 -13.730154 -13.730154 -0.013974799 -0.037441816 0.015093672 -0.019576253 -13.730154 0 1016900 -13.730154 -13.730154 0.00069677439 0.00083454122 0.0031436158 -0.0018878339 -13.730154 0 1017000 -13.730154 -13.730154 -0.0049465731 -0.0099765461 0.0027838186 -0.0076469919 -13.730154 0 1017100 -13.730154 -13.730154 -0.00050375981 -0.00016457253 -0.00077041267 -0.00057629423 -13.730154 0 1017200 -13.730154 -13.730154 -1.9900815e-05 -3.7467041e-05 -9.5366625e-06 -1.2698741e-05 -13.730154 0 1017238 -13.730154 -13.730154 -4.2457523e-08 -2.8598812e-08 -4.5164099e-08 -5.3609658e-08 -13.730154 0 Loop time of 15.7985 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7300721202 -13.7301538709 -13.7301538709 Force two-norm initial, final = 0.0429283 1.4347e-08 Force max component initial, final = 0.0420617 3.1187e-09 Final line search alpha, max atom move = 0.5 1.55935e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.462 | 15.462 | 15.462 | 0.0 | 97.87 Neigh | 0.028077 | 0.028077 | 0.028077 | 0.0 | 0.18 Comm | 0.079116 | 0.079116 | 0.079116 | 0.0 | 0.50 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.01 Other | | 0.228 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136677 ave 136677 max 136677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136677 Ave neighs/atom = 1178.25 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 : 1017238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017238 -13.728843 -13.728843 2.2528008 -0.61600274 0.018360331 7.3560449 -13.728843 0 1017300 -13.72887 -13.72887 0.33271819 0.55040095 0.14456782 0.3031858 -13.72887 0 1017400 -13.72887 -13.72887 0.013388998 0.0064124586 0.0058016381 0.027952897 -13.72887 0 1017500 -13.72887 -13.72887 0.014296298 -0.021952187 0.037653933 0.027187148 -13.72887 0 1017600 -13.72887 -13.72887 -0.0011505709 -0.0026689379 -0.0031406024 0.0023578278 -13.72887 0 1017700 -13.72887 -13.72887 0.00050119063 -2.6834724e-05 0.00034539654 0.0011850101 -13.72887 0 1017800 -13.72887 -13.72887 0.00012773948 7.1349867e-05 9.728871e-05 0.00021457986 -13.72887 0 1017849 -13.72887 -13.72887 -4.8245057e-05 -0.00010869296 -0.00019495567 0.00015891346 -13.72887 0 Loop time of 13.5442 on 1 procs for 611 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7288434973 -13.7288703637 -13.7288703637 Force two-norm initial, final = 0.0243887 9.21553e-07 Force max component initial, final = 0.0239019 6.33523e-07 Final line search alpha, max atom move = 1 6.33523e-07 Iterations, force evaluations = 611 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.263 | 13.263 | 13.263 | 0.0 | 97.92 Neigh | 0.014698 | 0.014698 | 0.014698 | 0.0 | 0.11 Comm | 0.069706 | 0.069706 | 0.069706 | 0.0 | 0.51 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.00 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.01 Other | | 0.1957 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136749 ave 136749 max 136749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136749 Ave neighs/atom = 1178.87 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017849 -13.728522 -13.728522 0.59904847 -0.1819457 0.007791085 1.9713 -13.728522 0 1017900 -13.728524 -13.728524 -0.011996483 -0.0092559116 -0.01646893 -0.010264607 -13.728524 0 1018000 -13.728524 -13.728524 0.00071837671 0.001031152 0.0017348279 -0.00061084969 -13.728524 0 1018100 -13.728524 -13.728524 0.0017603301 0.0027130633 9.2039134e-05 0.002475888 -13.728524 0 1018144 -13.728524 -13.728524 2.2070846e-05 -3.8920942e-06 -8.69312e-05 0.00015703583 -13.728524 0 Loop time of 6.60768 on 1 procs for 295 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 = -13.7285218167 -13.7285237712 -13.7285237712 Force two-norm initial, final = 0.00654015 6.6242e-07 Force max component initial, final = 0.00640594 5.10305e-07 Final line search alpha, max atom move = 1 5.10305e-07 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4742 | 6.4742 | 6.4742 | 0.0 | 97.98 Neigh | 0.0053489 | 0.0053489 | 0.0053489 | 0.0 | 0.08 Comm | 0.032646 | 0.032646 | 0.032646 | 0.0 | 0.49 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.01 Other | | 0.09492 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136703 ave 136703 max 136703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136703 Ave neighs/atom = 1178.47 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018144 -13.729102 -13.729102 -1.0015487 0.28804216 -0.017213717 -3.2754746 -13.729102 0 1018200 -13.729107 -13.729107 -0.068730864 -0.092299788 -0.074843131 -0.039049674 -13.729107 0 1018300 -13.729108 -13.729108 -0.054852248 -0.045061119 -0.041864748 -0.077630878 -13.729108 0 1018400 -13.729108 -13.729108 -0.018436163 0.013107605 -0.013030091 -0.055386002 -13.729108 0 1018500 -13.729108 -13.729108 0.0010866238 0.0079330579 0.00053999762 -0.0052131841 -13.729108 0 1018600 -13.729108 -13.729108 -0.00014851906 -0.0054415918 0.00077978087 0.0042162537 -13.729108 0 1018700 -13.729108 -13.729108 -0.00043625135 -0.00018323516 -0.00052060811 -0.00060491078 -13.729108 0 1018800 -13.729108 -13.729108 -4.6401306e-05 -9.2044143e-05 -2.5501806e-05 -2.165797e-05 -13.729108 0 1018810 -13.729108 -13.729108 -5.2691859e-05 -2.2349364e-05 -5.2894439e-05 -8.2831773e-05 -13.729108 0 Loop time of 14.7176 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 = -13.7291021681 -13.7291076611 -13.7291076611 Force two-norm initial, final = 0.0108629 3.38853e-07 Force max component initial, final = 0.0106443 2.69177e-07 Final line search alpha, max atom move = 1 2.69177e-07 Iterations, force evaluations = 666 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.425 | 14.425 | 14.425 | 0.0 | 98.01 Neigh | 0.00458 | 0.00458 | 0.00458 | 0.0 | 0.03 Comm | 0.073615 | 0.073615 | 0.073615 | 0.0 | 0.50 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.01 Other | | 0.2132 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136703 ave 136703 max 136703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136703 Ave neighs/atom = 1178.47 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018810 -13.730596 -13.730596 -2.5474525 0.80047004 -0.094863193 -8.3479643 -13.730596 0 1018900 -13.730632 -13.730632 0.16334163 0.48865361 0.13694993 -0.13557865 -13.730632 0 1019000 -13.730633 -13.730633 0.001781933 0.013206851 -0.001760129 -0.0061009226 -13.730633 0 1019100 -13.730633 -13.730633 6.3276069e-05 -0.00031744089 0.00044401829 6.3250809e-05 -13.730633 0 1019200 -13.730633 -13.730633 -0.00011654169 -0.00012794103 -0.00017897674 -4.270728e-05 -13.730633 0 1019300 -13.730633 -13.730633 1.4479468e-07 -3.7981196e-07 3.3888739e-07 4.7530861e-07 -13.730633 0 1019400 -13.730633 -13.730633 1.7057721e-09 1.7669106e-09 1.2229546e-09 2.127451e-09 -13.730633 0 1019423 -13.730633 -13.730633 9.5264402e-10 3.0342761e-10 2.8911287e-09 -3.3662428e-10 -13.730633 0 Loop time of 13.6504 on 1 procs for 613 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 = -13.7305960675 -13.7306327998 -13.7306327998 Force two-norm initial, final = 0.0277114 1.29385e-11 Force max component initial, final = 0.0271271 9.3939e-12 Final line search alpha, max atom move = 1 9.3939e-12 Iterations, force evaluations = 613 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.375 | 13.375 | 13.375 | 0.0 | 97.98 Neigh | 0.010037 | 0.010037 | 0.010037 | 0.0 | 0.07 Comm | 0.067104 | 0.067104 | 0.067104 | 0.0 | 0.49 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.01 Other | | 0.1971 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136663 ave 136663 max 136663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136663 Ave neighs/atom = 1178.13 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019423 -13.733028 -13.733028 -4.1516188 1.1093049 -0.11240605 -13.451755 -13.733028 0 1019500 -13.733123 -13.733123 0.03770928 0.27849795 -0.11779847 -0.047571639 -13.733123 0 1019600 -13.733124 -13.733124 -0.056210646 -0.10384843 -0.0059846748 -0.05879883 -13.733124 0 1019700 -13.733124 -13.733124 -0.026069495 0.033726644 -0.054103883 -0.057831246 -13.733124 0 1019800 -13.733124 -13.733124 -0.097300388 -0.13557279 -0.083926019 -0.072402353 -13.733124 0 1019900 -13.733124 -13.733124 -0.0049638013 -0.0052219396 -0.0057258624 -0.0039436018 -13.733124 0 1020000 -13.733124 -13.733124 -0.00090719418 -0.00036003329 -0.002035681 -0.00032586829 -13.733124 0 1020061 -13.733124 -13.733124 7.8714458e-06 -8.439343e-05 0.00011773151 -9.7237393e-06 -13.733124 0 Loop time of 14.1623 on 1 procs for 638 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7330278031 -13.7331239369 -13.7331239369 Force two-norm initial, final = 0.0445894 5.60879e-07 Force max component initial, final = 0.0437071 3.82466e-07 Final line search alpha, max atom move = 1 3.82466e-07 Iterations, force evaluations = 638 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.866 | 13.866 | 13.866 | 0.0 | 97.91 Neigh | 0.019403 | 0.019403 | 0.019403 | 0.0 | 0.14 Comm | 0.071944 | 0.071944 | 0.071944 | 0.0 | 0.51 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.01 Other | | 0.2035 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136695 ave 136695 max 136695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136695 Ave neighs/atom = 1178.41 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 : 1020061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020061 -13.736437 -13.736437 -5.6726424 1.4898558 -0.11774326 -18.39004 -13.736437 0 1020100 -13.73661 -13.73661 1.9045737 1.3090788 1.9003454 2.504297 -13.73661 0 1020200 -13.736617 -13.736617 0.14426952 0.53232796 -0.20895128 0.10943187 -13.736617 0 1020300 -13.73662 -13.73662 0.1675591 0.30962652 -0.024078701 0.2171295 -13.73662 0 1020400 -13.736621 -13.736621 -0.13114445 -0.12183233 -0.085253596 -0.18634744 -13.736621 0 1020500 -13.736621 -13.736621 -0.0071070095 -0.0015046951 -0.019911502 9.5169087e-05 -13.736621 0 1020600 -13.736621 -13.736621 -0.0018545646 -0.003580381 0.00099266645 -0.0029759793 -13.736621 0 1020700 -13.736621 -13.736621 0.0011607607 0.002098168 0.0022251463 -0.00084103221 -13.736621 0 1020767 -13.736621 -13.736621 -4.8582026e-07 -2.2178047e-06 7.1220761e-07 4.8136281e-08 -13.736621 0 Loop time of 15.6821 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7364372819 -13.7366210962 -13.7366210962 Force two-norm initial, final = 0.0609514 7.27758e-07 Force max component initial, final = 0.0597413 1.42212e-07 Final line search alpha, max atom move = 0.5 7.11059e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.333 | 15.333 | 15.333 | 0.0 | 97.77 Neigh | 0.043962 | 0.043962 | 0.043962 | 0.0 | 0.28 Comm | 0.078811 | 0.078811 | 0.078811 | 0.0 | 0.50 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.00 Modify | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.01 Other | | 0.2254 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136775 ave 136775 max 136775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136775 Ave neighs/atom = 1179.09 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 : 1020767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020767 -13.740875 -13.740875 -7.2528054 1.6715857 -0.12955207 -23.30045 -13.740875 0 1020800 -13.741156 -13.741156 0.35451639 0.004338444 -0.066949162 1.1261599 -13.741156 0 1020900 -13.741174 -13.741174 0.14050499 0.25363909 0.17801233 -0.01013646 -13.741174 0 1021000 -13.741174 -13.741174 -0.050737504 0.018568451 0.010275449 -0.18105641 -13.741174 0 1021100 -13.741175 -13.741175 0.090442293 0.067652848 0.0017763413 0.20189769 -13.741175 0 1021200 -13.741176 -13.741176 0.081756415 0.067899542 0.080932538 0.096437165 -13.741176 0 1021300 -13.741176 -13.741176 -0.00015393276 0.0035760497 -0.003539642 -0.00049820597 -13.741176 0 1021400 -13.741176 -13.741176 -0.00013071211 -0.00028247683 -2.4470118e-05 -8.5189371e-05 -13.741176 0 1021500 -13.741176 -13.741176 1.1310353e-05 -1.855536e-05 1.2585399e-05 3.9901021e-05 -13.741176 0 1021600 -13.741176 -13.741176 -8.1724467e-06 -9.4275037e-06 -5.804765e-07 -1.450936e-05 -13.741176 0 1021700 -13.741176 -13.741176 1.9791981e-07 5.600567e-07 4.2688044e-07 -3.9317772e-07 -13.741176 0 1021800 -13.741176 -13.741176 9.3157694e-08 1.2021027e-07 6.6897715e-08 9.2365096e-08 -13.741176 0 1021833 -13.741176 -13.741176 -2.7661142e-10 3.9969976e-08 -4.4779173e-08 3.9793633e-09 -13.741176 0 Loop time of 23.7732 on 1 procs for 1066 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7408750833 -13.7411763957 -13.7411763957 Force two-norm initial, final = 0.0771685 2.67999e-10 Force max component initial, final = 0.0756737 1.45389e-10 Final line search alpha, max atom move = 0.5 7.26943e-11 Iterations, force evaluations = 1066 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.25 | 23.25 | 23.25 | 0.0 | 97.80 Neigh | 0.056912 | 0.056912 | 0.056912 | 0.0 | 0.24 Comm | 0.12018 | 0.12018 | 0.12018 | 0.0 | 0.51 Output | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.00 Modify | 0.0016601 | 0.0016601 | 0.0016601 | 0.0 | 0.01 Other | | 0.3435 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136743 ave 136743 max 136743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136743 Ave neighs/atom = 1178.82 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 : 1021833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021833 -13.746402 -13.746402 -8.8341451 1.7453097 -0.10071334 -28.147032 -13.746402 0 1021900 -13.74684 -13.74684 -1.0806397 -1.9541696 -0.48679085 -0.80095858 -13.74684 0 1022000 -13.746851 -13.746851 0.0012470008 -0.021219138 0.022754714 0.0022054258 -13.746851 0 1022100 -13.746851 -13.746851 0.013152054 0.12023077 -0.03655985 -0.044214763 -13.746851 0 1022200 -13.746851 -13.746851 9.9382221e-05 0.0019071553 0.0003232713 -0.0019322799 -13.746851 0 1022300 -13.746851 -13.746851 0.00020778336 0.00075287058 0.00060183298 -0.00073135349 -13.746851 0 1022400 -13.746851 -13.746851 0.00073409272 0.00047620903 0.0022825703 -0.00055650121 -13.746851 0 1022500 -13.746851 -13.746851 0.0010683842 -0.00054370189 0.0012680918 0.0024807627 -13.746851 0 1022539 -13.746851 -13.746851 3.0622688e-07 1.5650336e-06 8.5932287e-09 -6.5494615e-07 -13.746851 0 Loop time of 15.5594 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7464018603 -13.7468511226 -13.7468511226 Force two-norm initial, final = 0.0931534 9.01719e-07 Force max component initial, final = 0.0913843 1.95748e-07 Final line search alpha, max atom move = 0.5 9.78738e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.196 | 15.196 | 15.196 | 0.0 | 97.67 Neigh | 0.05655 | 0.05655 | 0.05655 | 0.0 | 0.36 Comm | 0.080556 | 0.080556 | 0.080556 | 0.0 | 0.52 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.01 Other | | 0.2244 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136841 ave 136841 max 136841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136841 Ave neighs/atom = 1179.66 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 : 1022539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022539 -13.753082 -13.753082 -10.50925 1.5339628 -0.10976024 -32.951953 -13.753082 0 1022600 -13.753666 -13.753666 -0.45548849 -1.2110252 0.14782168 -0.30326191 -13.753666 0 1022700 -13.753709 -13.753709 -0.041722528 0.038685321 -0.31755857 0.15370566 -13.753709 0 1022800 -13.75371 -13.75371 0.073174524 0.1084345 0.055768521 0.055320554 -13.75371 0 1022900 -13.75371 -13.75371 0.00013561434 0.002282898 -0.0026919592 0.00081590423 -13.75371 0 1023000 -13.75371 -13.75371 0.00034060505 0.00079104291 0.00012529155 0.0001054807 -13.75371 0 1023100 -13.75371 -13.75371 1.8504302e-05 -2.3430894e-06 -5.9665773e-05 0.00011752177 -13.75371 0 1023200 -13.75371 -13.75371 2.3509758e-05 4.3011957e-05 1.4920531e-06 2.6025263e-05 -13.75371 0 1023255 -13.75371 -13.75371 1.8438976e-08 -1.0707104e-07 1.5909873e-07 3.2892407e-09 -13.75371 0 Loop time of 16.1354 on 1 procs for 716 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7530818706 -13.7537096955 -13.7537096955 Force two-norm initial, final = 0.108951 3.81762e-09 Force max component initial, final = 0.106942 7.79016e-10 Final line search alpha, max atom move = 0.5 3.89508e-10 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.708 | 15.708 | 15.708 | 0.0 | 97.35 Neigh | 0.10674 | 0.10674 | 0.10674 | 0.0 | 0.66 Comm | 0.08584 | 0.08584 | 0.08584 | 0.0 | 0.53 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0011196 | 0.0011196 | 0.0011196 | 0.0 | 0.01 Other | | 0.2335 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136881 ave 136881 max 136881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136881 Ave neighs/atom = 1180.01 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 : 1023255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023255 -13.760967 -13.760967 -12.046135 1.2609932 0.032104915 -37.431504 -13.760967 0 1023300 -13.761753 -13.761753 0.77206115 1.8511199 1.5001583 -1.0350947 -13.761753 0 1023400 -13.761797 -13.761797 0.09442345 0.25794026 0.26821458 -0.2428845 -13.761797 0 1023500 -13.761798 -13.761798 0.029645076 -0.00015485043 -0.002677769 0.091767848 -13.761798 0 1023600 -13.761798 -13.761798 -0.065984545 -0.069557499 -0.074124526 -0.05427161 -13.761798 0 1023700 -13.761798 -13.761798 -0.011173771 -0.029251462 -0.0024614205 -0.0018084303 -13.761798 0 1023800 -13.761798 -13.761798 -0.013944937 0.011265197 -0.028276719 -0.024823288 -13.761798 0 1023900 -13.761798 -13.761798 4.9257553e-05 -0.0022497482 0.0041286954 -0.0017311745 -13.761798 0 1024000 -13.761798 -13.761798 -6.2885013e-06 -0.00054142454 0.00089091817 -0.00036835914 -13.761798 0 1024100 -13.761798 -13.761798 -8.6610337e-06 -4.342251e-05 3.4535175e-06 1.3985891e-05 -13.761798 0 1024200 -13.761798 -13.761798 -8.8311227e-07 -1.5393427e-06 1.4031123e-06 -2.5131064e-06 -13.761798 0 1024300 -13.761798 -13.761798 -1.5509931e-08 -1.5877809e-08 -2.54152e-08 -5.2367831e-09 -13.761798 0 1024317 -13.761798 -13.761798 6.1290848e-10 5.7093727e-10 3.4151728e-10 9.2627088e-10 -13.761798 0 Loop time of 23.504 on 1 procs for 1062 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7609667888 -13.7617977913 -13.7617977913 Force two-norm initial, final = 0.123695 5.57864e-12 Force max component initial, final = 0.121423 3.00474e-12 Final line search alpha, max atom move = 0.5 1.50237e-12 Iterations, force evaluations = 1062 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.952 | 22.952 | 22.952 | 0.0 | 97.65 Neigh | 0.089749 | 0.089749 | 0.089749 | 0.0 | 0.38 Comm | 0.12092 | 0.12092 | 0.12092 | 0.0 | 0.51 Output | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.00 Modify | 0.0015652 | 0.0015652 | 0.0015652 | 0.0 | 0.01 Other | | 0.3395 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136951 ave 136951 max 136951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136951 Ave neighs/atom = 1180.61 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 : 1024317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024317 -13.770067 -13.770067 -13.559721 0.6232852 0.22837621 -41.530825 -13.770067 0 1024400 -13.771102 -13.771102 3.1000499 4.5935627 1.8342547 2.8723323 -13.771102 0 1024500 -13.771115 -13.771115 -0.23444578 -0.11398151 -0.33832011 -0.25103572 -13.771115 0 1024600 -13.771115 -13.771115 -0.0013089804 0.0015355248 -0.0014934125 -0.0039690534 -13.771115 0 1024638 -13.771115 -13.771115 -6.8514619e-05 0.0004577312 -0.0020940958 0.0014308207 -13.771115 0 Loop time of 7.30207 on 1 procs for 321 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7700673897 -13.7711151425 -13.7711151425 Force two-norm initial, final = 0.137175 8.52403e-06 Force max component initial, final = 0.13465 6.7859e-06 Final line search alpha, max atom move = 1 6.7859e-06 Iterations, force evaluations = 321 641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0232 | 7.0232 | 7.0232 | 0.0 | 96.18 Neigh | 0.13044 | 0.13044 | 0.13044 | 0.0 | 1.79 Comm | 0.043649 | 0.043649 | 0.043649 | 0.0 | 0.60 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.01 Other | | 0.1042 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137044 ave 137044 max 137044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137044 Ave neighs/atom = 1181.41 Neighbor list builds = 52 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024638 -13.780314 -13.780314 -14.833342 -0.37788118 0.61902037 -44.741166 -13.780314 0 1024700 -13.781519 -13.781519 0.35235861 1.0555397 -0.47342825 0.47496437 -13.781519 0 1024800 -13.781564 -13.781564 0.0691802 0.12350323 0.066296563 0.017740808 -13.781564 0 1024900 -13.781565 -13.781565 0.055320993 0.011041049 0.11522304 0.039698892 -13.781565 0 1025000 -13.781565 -13.781565 0.018240255 0.025386519 0.040891787 -0.011557541 -13.781565 0 1025100 -13.781566 -13.781566 0.015691254 -0.037736087 0.031923039 0.052886811 -13.781566 0 1025200 -13.781566 -13.781566 0.033771988 0.030442771 0.024441363 0.046431831 -13.781566 0 1025300 -13.781566 -13.781566 -0.0067238552 -0.010784569 0.0099269694 -0.019313966 -13.781566 0 1025400 -13.781566 -13.781566 0.00064229394 0.001081749 0.00032253748 0.00052259531 -13.781566 0 1025500 -13.781566 -13.781566 0.00090513131 0.00063632918 0.00057013348 0.0015089313 -13.781566 0 1025600 -13.781566 -13.781566 -0.00011516656 -0.00039203748 4.669263e-05 -1.5483287e-07 -13.781566 0 1025695 -13.781566 -13.781566 -1.6244552e-09 6.6002921e-08 -4.3282738e-08 -2.7593549e-08 -13.781566 0 Loop time of 21.7855 on 1 procs for 1057 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7803135443 -13.7815656095 -13.7815656095 Force two-norm initial, final = 0.147787 1.71352e-08 Force max component initial, final = 0.144974 3.01349e-09 Final line search alpha, max atom move = 0.5 1.50674e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.22 | 21.22 | 21.22 | 0.0 | 97.40 Neigh | 0.13823 | 0.13823 | 0.13823 | 0.0 | 0.63 Comm | 0.11417 | 0.11417 | 0.11417 | 0.0 | 0.52 Output | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.00 Modify | 0.0014412 | 0.0014412 | 0.0014412 | 0.0 | 0.01 Other | | 0.3116 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137148 ave 137148 max 137148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137148 Ave neighs/atom = 1182.31 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025695 -13.791479 -13.791479 -15.771857 -1.8393203 1.236627 -46.712876 -13.791479 0 1025700 -13.792388 -13.792388 3.1957339 12.859297 13.640506 -16.912601 -13.792388 0 1025800 -13.792857 -13.792857 0.50408822 0.0043194687 0.049955452 1.4579897 -13.792857 0 1025900 -13.792869 -13.792869 -0.11489659 -0.54993141 0.10581967 0.099421968 -13.792869 0 1026000 -13.792872 -13.792872 0.013467747 0.11870824 0.3217924 -0.40009739 -13.792872 0 1026100 -13.792876 -13.792876 -0.066606271 -0.01492578 -0.33308933 0.1481963 -13.792876 0 1026200 -13.792876 -13.792876 0.15481162 0.1185463 0.19206149 0.15382707 -13.792876 0 1026300 -13.792877 -13.792877 -0.023845328 -0.025387523 0.073168241 -0.1193167 -13.792877 0 1026400 -13.792877 -13.792877 0.002240551 0.0032236138 -0.0019101737 0.0054082127 -13.792877 0 1026500 -13.792877 -13.792877 -0.005175079 -0.015661562 0.0093937777 -0.0092574525 -13.792877 0 1026600 -13.792877 -13.792877 8.1335809e-05 0.017084265 0.00034858223 -0.01718884 -13.792877 0 1026700 -13.792877 -13.792877 0.0011823874 0.0067921448 0.0012672496 -0.0045122322 -13.792877 0 1026800 -13.792877 -13.792877 5.8263916e-06 0.00087639175 -0.00019751032 -0.00066140226 -13.792877 0 1026889 -13.792877 -13.792877 -3.0006862e-05 -9.9589042e-06 -3.3526366e-05 -4.6535315e-05 -13.792877 0 Loop time of 22.9393 on 1 procs for 1194 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7914791604 -13.792877153 -13.792877153 Force two-norm initial, final = 0.154447 2.99277e-07 Force max component initial, final = 0.151269 1.50705e-07 Final line search alpha, max atom move = 0.5 7.53524e-08 Iterations, force evaluations = 1194 2385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.331 | 22.331 | 22.331 | 0.0 | 97.35 Neigh | 0.1553 | 0.1553 | 0.1553 | 0.0 | 0.68 Comm | 0.12465 | 0.12465 | 0.12465 | 0.0 | 0.54 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.00 Modify | 0.0016587 | 0.0016587 | 0.0016587 | 0.0 | 0.01 Other | | 0.3261 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137196 ave 137196 max 137196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137196 Ave neighs/atom = 1182.72 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026889 -13.803077 -13.803077 -16.076158 -3.8856953 2.2201399 -46.562918 -13.803077 0 1026900 -13.804212 -13.804212 -6.7151726 -10.065812 -6.0276466 -4.0520596 -13.804212 0 1027000 -13.804484 -13.804484 -0.07001596 -0.067736799 -0.068539121 -0.073771962 -13.804484 0 1027100 -13.804492 -13.804492 -0.092043508 -0.075258356 -0.065332058 -0.13554011 -13.804492 0 1027200 -13.804492 -13.804492 0.00019934695 0.071357247 0.10740219 -0.17816139 -13.804492 0 1027300 -13.804492 -13.804492 0.02174278 0.010180292 0.031631061 0.023416988 -13.804492 0 1027400 -13.804492 -13.804492 0.02651347 0.026492189 0.035785643 0.017262577 -13.804492 0 1027500 -13.804492 -13.804492 0.0012552168 0.0032798776 -0.00044233261 0.00092810532 -13.804492 0 1027593 -13.804492 -13.804492 -1.8024774e-06 2.1693332e-05 -2.5183106e-05 -1.9176585e-06 -13.804492 0 Loop time of 12.7778 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.803077153 -13.8044918317 -13.8044918317 Force two-norm initial, final = 0.154465 2.23687e-07 Force max component initial, final = 0.150688 8.14487e-08 Final line search alpha, max atom move = 0.5 4.07243e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.441 | 12.441 | 12.441 | 0.0 | 97.37 Neigh | 0.083683 | 0.083683 | 0.083683 | 0.0 | 0.65 Comm | 0.069784 | 0.069784 | 0.069784 | 0.0 | 0.55 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.00 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.01 Other | | 0.1819 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137376 ave 137376 max 137376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137376 Ave neighs/atom = 1184.28 Neighbor list builds = 43 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 : 1027593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027593 -13.814244 -13.814244 -15.100665 -6.1032864 3.7472638 -42.945972 -13.814244 0 1027600 -13.815054 -13.815054 -2.3775258 -4.3188827 -4.4114494 1.5977545 -13.815054 0 1027700 -13.81546 -13.81546 -0.060209258 0.18972238 -0.52836237 0.15801222 -13.81546 0 1027800 -13.815464 -13.815464 -0.26199774 -0.33049121 -0.15178466 -0.30371733 -13.815464 0 1027900 -13.815466 -13.815466 0.086746892 -0.16530829 0.22621307 0.19933589 -13.815466 0 1028000 -13.815469 -13.815469 0.043896199 0.034698353 0.045838506 0.051151738 -13.815469 0 1028100 -13.815469 -13.815469 -0.024624869 -0.015043274 -0.030107238 -0.028724094 -13.815469 0 1028200 -13.815469 -13.815469 0.022636428 0.030849301 0.0056727302 0.031387252 -13.815469 0 1028300 -13.815469 -13.815469 -3.3532074e-05 0.0035881359 -0.0053355474 0.0016468152 -13.815469 0 1028400 -13.815469 -13.815469 -0.00033131271 -0.0015684572 0.0011334043 -0.00055888522 -13.815469 0 1028500 -13.815469 -13.815469 3.0382072e-05 6.1169337e-05 4.0385076e-05 -1.0408196e-05 -13.815469 0 1028600 -13.815469 -13.815469 -8.2647884e-06 2.3943769e-06 -1.8241615e-05 -8.947127e-06 -13.815469 0 1028686 -13.815469 -13.815469 2.9407103e-07 1.347015e-07 1.0629339e-07 6.4121821e-07 -13.815469 0 Loop time of 20.6741 on 1 procs for 1093 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8142439719 -13.8154686117 -13.8154686117 Force two-norm initial, final = 0.143747 2.86542e-09 Force max component initial, final = 0.138897 2.07409e-09 Final line search alpha, max atom move = 0.5 1.03704e-09 Iterations, force evaluations = 1093 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.18 | 20.18 | 20.18 | 0.0 | 97.61 Neigh | 0.088884 | 0.088884 | 0.088884 | 0.0 | 0.43 Comm | 0.10889 | 0.10889 | 0.10889 | 0.0 | 0.53 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0014606 | 0.0014606 | 0.0014606 | 0.0 | 0.01 Other | | 0.2943 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137630 ave 137630 max 137630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137630 Ave neighs/atom = 1186.47 Neighbor list builds = 35 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 : 1028686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028686 -13.823711 -13.823711 -12.672216 -8.5430323 5.7785666 -35.252182 -13.823711 0 1028700 -13.824382 -13.824382 -0.17875904 -0.058624382 1.4003893 -1.878042 -13.824382 0 1028800 -13.824535 -13.824535 -0.097511505 -0.044375503 -0.23577979 -0.012379224 -13.824535 0 1028900 -13.824536 -13.824536 -0.022279741 -0.02887725 -0.050381034 0.01241906 -13.824536 0 1029000 -13.824536 -13.824536 -0.0020781438 -0.00057908799 -0.0021388857 -0.0035164577 -13.824536 0 1029100 -13.824536 -13.824536 0.001023484 -0.0019448783 0.0024058112 0.0026095191 -13.824536 0 1029200 -13.824536 -13.824536 0.00097854416 0.0012783036 0.0025116923 -0.00085436344 -13.824536 0 1029300 -13.824536 -13.824536 -0.00042799421 -0.00033038403 -0.00034007955 -0.00061351906 -13.824536 0 1029379 -13.824536 -13.824536 -0.00054908131 -0.00013640964 -0.00012957306 -0.0013812612 -13.824536 0 Loop time of 12.3893 on 1 procs for 693 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 = -13.8237108673 -13.8245357451 -13.8245357451 Force two-norm initial, final = 0.12114 4.55142e-06 Force max component initial, final = 0.113951 4.46539e-06 Final line search alpha, max atom move = 1 4.46539e-06 Iterations, force evaluations = 693 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.078 | 12.078 | 12.078 | 0.0 | 97.49 Neigh | 0.064858 | 0.064858 | 0.064858 | 0.0 | 0.52 Comm | 0.067998 | 0.067998 | 0.067998 | 0.0 | 0.55 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.01 Other | | 0.1774 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137694 ave 137694 max 137694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137694 Ave neighs/atom = 1187.02 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 : 1029379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029379 -13.830097 -13.830097 -8.4755112 -10.57394 8.2546583 -23.107252 -13.830097 0 1029400 -13.830416 -13.830416 0.084402929 1.1699308 -2.9439847 2.0272626 -13.830416 0 1029500 -13.830451 -13.830451 -0.025354613 -0.042504075 0.0476054 -0.081165165 -13.830451 0 1029600 -13.830452 -13.830452 -0.030110625 -0.042973916 -0.1013382 0.05398024 -13.830452 0 1029700 -13.830452 -13.830452 0.025857177 0.025187306 0.033192001 0.019192223 -13.830452 0 1029800 -13.830452 -13.830452 -0.019372387 -0.028205504 -0.011267702 -0.018643956 -13.830452 0 1029900 -13.830452 -13.830452 -0.0064482652 -0.0069868953 -0.0061328024 -0.006225098 -13.830452 0 1030000 -13.830452 -13.830452 -0.0067686584 -0.0051737601 -0.0086942091 -0.006438006 -13.830452 0 1030100 -13.830452 -13.830452 0.00038686548 0.00038986333 0.00020372862 0.00056700449 -13.830452 0 1030134 -13.830452 -13.830452 6.6337717e-05 3.1051161e-05 0.00014577243 2.2189563e-05 -13.830452 0 Loop time of 17.2767 on 1 procs for 755 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8300972649 -13.8304515927 -13.8304515927 Force two-norm initial, final = 0.0878034 6.32133e-07 Force max component initial, final = 0.0746608 4.70767e-07 Final line search alpha, max atom move = 0.5 2.35383e-07 Iterations, force evaluations = 755 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.901 | 16.901 | 16.901 | 0.0 | 97.83 Neigh | 0.048972 | 0.048972 | 0.048972 | 0.0 | 0.28 Comm | 0.10948 | 0.10948 | 0.10948 | 0.0 | 0.63 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.01 Other | | 0.2156 | | | 1.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137737 ave 137737 max 137737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137737 Ave neighs/atom = 1187.39 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 : 1030134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030134 -13.832556 -13.832556 -3.188722 -11.626492 10.617071 -8.5567452 -13.832556 0 1030200 -13.832611 -13.832611 -0.11075921 -0.21725417 -0.01001359 -0.10500986 -13.832611 0 1030300 -13.832612 -13.832612 0.014946268 0.035460264 0.019138516 -0.0097599751 -13.832612 0 1030400 -13.832612 -13.832612 0.00048586048 -0.00068323249 0.0022610591 -0.00012024518 -13.832612 0 1030489 -13.832612 -13.832612 -1.2193194e-06 1.6541039e-05 1.122182e-05 -3.1420817e-05 -13.832612 0 Loop time of 12.9711 on 1 procs for 355 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8325560853 -13.8326115262 -13.8326115262 Force two-norm initial, final = 0.0581924 7.13041e-07 Force max component initial, final = 0.0375557 1.43195e-07 Final line search alpha, max atom move = 0.5 7.15974e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.674 | 12.674 | 12.674 | 0.0 | 97.71 Neigh | 0.022951 | 0.022951 | 0.022951 | 0.0 | 0.18 Comm | 0.071548 | 0.071548 | 0.071548 | 0.0 | 0.55 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.00 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.00 Other | | 0.202 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137822 ave 137822 max 137822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137822 Ave neighs/atom = 1188.12 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 : 1030489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030489 -13.831369 -13.831369 1.874571 -11.529146 12.078893 5.0739667 -13.831369 0 1030500 -13.83139 -13.83139 -1.3206199 -1.4760876 -1.579067 -0.90670504 -13.83139 0 1030600 -13.831394 -13.831394 0.1827192 0.15475092 0.092981088 0.30042558 -13.831394 0 1030700 -13.831394 -13.831394 -0.024887003 -0.0082414778 0.012887638 -0.07930717 -13.831394 0 1030800 -13.831394 -13.831394 0.001257866 -0.0055674018 -0.0013320133 0.010673013 -13.831394 0 1030900 -13.831394 -13.831394 -0.00059760534 -0.00078698664 -0.0011350005 0.00012917115 -13.831394 0 1031000 -13.831394 -13.831394 -0.00015134439 -0.00029802956 -0.00059177631 0.00043577269 -13.831394 0 1031100 -13.831394 -13.831394 7.4875436e-06 1.7174299e-06 -9.7375121e-06 3.0482713e-05 -13.831394 0 1031200 -13.831394 -13.831394 2.0265332e-07 1.5490463e-07 2.1814062e-07 2.3491472e-07 -13.831394 0 1031269 -13.831394 -13.831394 5.7005845e-08 3.1506166e-08 7.3499081e-09 1.3216146e-07 -13.831394 0 Loop time of 25.1656 on 1 procs for 780 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8313688227 -13.8313944569 -13.8313944569 Force two-norm initial, final = 0.0564794 5.46836e-10 Force max component initial, final = 0.0390133 4.26856e-10 Final line search alpha, max atom move = 0.5 2.13428e-10 Iterations, force evaluations = 780 1557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.636 | 24.636 | 24.636 | 0.0 | 97.90 Neigh | 0.0083683 | 0.0083683 | 0.0083683 | 0.0 | 0.03 Comm | 0.13174 | 0.13174 | 0.13174 | 0.0 | 0.52 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.001235 | 0.001235 | 0.001235 | 0.0 | 0.00 Other | | 0.3878 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137766 ave 137766 max 137766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137766 Ave neighs/atom = 1187.64 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 : 1031269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031269 -13.827746 -13.827746 5.53037 -10.51582 12.333339 14.773591 -13.827746 0 1031300 -13.827872 -13.827872 -1.2007 -2.1589511 -3.0182343 1.5750855 -13.827872 0 1031400 -13.827882 -13.827882 -0.0057900441 0.013706933 -0.013191756 -0.01788531 -13.827882 0 1031500 -13.827882 -13.827882 -0.047410743 -0.012679255 -0.071144868 -0.058408107 -13.827882 0 1031600 -13.827882 -13.827882 -0.0038309237 0.0003947661 -0.0049662539 -0.0069212833 -13.827882 0 1031639 -13.827882 -13.827882 0.00035994165 0.00037677751 0.00035640292 0.00034664452 -13.827882 0 Loop time of 12.8044 on 1 procs for 370 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 = -13.8277459001 -13.8278824916 -13.8278824916 Force two-norm initial, final = 0.0715914 2.27959e-06 Force max component initial, final = 0.0477194 1.21751e-06 Final line search alpha, max atom move = 1 1.21751e-06 Iterations, force evaluations = 370 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.485 | 12.485 | 12.485 | 0.0 | 97.51 Neigh | 0.034318 | 0.034318 | 0.034318 | 0.0 | 0.27 Comm | 0.087799 | 0.087799 | 0.087799 | 0.0 | 0.69 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.00 Other | | 0.1966 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137742 ave 137742 max 137742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137742 Ave neighs/atom = 1187.43 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 : 1031639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031639 -13.823058 -13.823058 7.4238464 -8.8805842 11.477182 19.674942 -13.823058 0 1031700 -13.823277 -13.823277 0.38395187 0.68059167 0.22581172 0.24545222 -13.823277 0 1031800 -13.823282 -13.823282 -0.05048113 -0.14549457 -0.15367677 0.14772795 -13.823282 0 1031900 -13.823283 -13.823283 -0.011854281 -0.24418861 0.075231445 0.13339432 -13.823283 0 1032000 -13.823284 -13.823284 -0.16739176 -0.8585699 0.38296004 -0.026565419 -13.823284 0 1032100 -13.823285 -13.823285 -0.0036291216 -0.050246514 0.025584286 0.013774863 -13.823285 0 1032200 -13.823285 -13.823285 -0.007877188 0.0070088935 -0.00061037081 -0.030030087 -13.823285 0 1032300 -13.823285 -13.823285 -0.0063449473 0.0063428048 -0.014608501 -0.010769146 -13.823285 0 1032400 -13.823285 -13.823285 -0.00060449739 -0.0018108503 0.00059375094 -0.00059639278 -13.823285 0 1032500 -13.823285 -13.823285 8.2009043e-05 0.00016504757 2.9839549e-05 5.1140011e-05 -13.823285 0 1032600 -13.823285 -13.823285 -7.2132284e-06 -0.00014551795 0.00019658923 -7.2710963e-05 -13.823285 0 1032700 -13.823285 -13.823285 1.8270243e-07 -1.9773016e-06 -1.6045012e-06 4.12991e-06 -13.823285 0 1032800 -13.823285 -13.823285 5.2001624e-07 3.2709733e-07 6.6783082e-07 5.6512057e-07 -13.823285 0 1032900 -13.823285 -13.823285 5.07404e-08 -9.524581e-08 1.1980663e-07 1.2766038e-07 -13.823285 0 1033000 -13.823285 -13.823285 -3.5906532e-09 -8.1645741e-08 7.7926724e-08 -7.0529428e-09 -13.823285 0 1033045 -13.823285 -13.823285 -2.5516599e-09 2.0728088e-08 -2.4840619e-08 -3.5424485e-09 -13.823285 0 Loop time of 40.1169 on 1 procs for 1406 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8230580392 -13.8232848173 -13.8232848173 Force two-norm initial, final = 0.0801601 1.51018e-10 Force max component initial, final = 0.0635611 8.02547e-11 Final line search alpha, max atom move = 0.5 4.01273e-11 Iterations, force evaluations = 1406 2807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.245 | 39.245 | 39.245 | 0.0 | 97.83 Neigh | 0.02491 | 0.02491 | 0.02491 | 0.0 | 0.06 Comm | 0.20807 | 0.20807 | 0.20807 | 0.0 | 0.52 Output | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.00 Modify | 0.0020645 | 0.0020645 | 0.0020645 | 0.0 | 0.01 Other | | 0.6361 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137646 ave 137646 max 137646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137646 Ave neighs/atom = 1186.6 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 : 1033045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033045 -13.818324 -13.818324 7.7038316 -7.2195114 9.878774 20.452232 -13.818324 0 1033100 -13.818552 -13.818552 -0.36252274 0.17674962 -0.99506854 -0.26924932 -13.818552 0 1033200 -13.818562 -13.818562 -0.010201649 -0.14881457 0.028397452 0.089812165 -13.818562 0 1033300 -13.818562 -13.818562 -0.032788776 -0.059885461 -0.1299101 0.091429233 -13.818562 0 1033400 -13.818562 -13.818562 -0.0001763461 0.0012883564 -0.0031134663 0.0012960717 -13.818562 0 1033500 -13.818562 -13.818562 2.2626001e-05 8.2642392e-06 7.0752943e-05 -1.1139178e-05 -13.818562 0 1033600 -13.818562 -13.818562 -1.1468753e-06 -3.7577772e-06 -1.010255e-06 1.3274062e-06 -13.818562 0 1033700 -13.818562 -13.818562 2.2143567e-08 6.5764319e-08 -3.6642369e-08 3.7308751e-08 -13.818562 0 1033773 -13.818562 -13.818562 -5.9934193e-10 -1.5474378e-09 -8.857727e-10 6.3518475e-10 -13.818562 0 Loop time of 19.2971 on 1 procs for 728 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8183238671 -13.8185618829 -13.8185618829 Force two-norm initial, final = 0.0782931 6.42641e-12 Force max component initial, final = 0.0660863 5.00203e-12 Final line search alpha, max atom move = 1 5.00203e-12 Iterations, force evaluations = 728 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.861 | 18.861 | 18.861 | 0.0 | 97.74 Neigh | 0.036982 | 0.036982 | 0.036982 | 0.0 | 0.19 Comm | 0.088657 | 0.088657 | 0.088657 | 0.0 | 0.46 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.01 Other | | 0.3089 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137487 ave 137487 max 137487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137487 Ave neighs/atom = 1185.23 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 : 1033773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033773 -13.81416 -13.81416 6.9123245 -5.5164411 7.9178855 18.335529 -13.81416 0 1033800 -13.814332 -13.814332 -0.76156936 -0.31195347 -1.1366589 -0.83609576 -13.814332 0 1033900 -13.814349 -13.814349 -0.091448049 -0.085648101 -0.064914755 -0.12378129 -13.814349 0 1034000 -13.814349 -13.814349 -0.01731179 8.4219961e-05 0.043978864 -0.095998453 -13.814349 0 1034100 -13.814349 -13.814349 -0.00056082916 -0.0050159262 -0.00015445445 0.0034878931 -13.814349 0 1034135 -13.814349 -13.814349 3.1549251e-06 -2.0862513e-05 -1.7738234e-05 4.8065522e-05 -13.814349 0 Loop time of 9.93977 on 1 procs for 362 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8141595599 -13.8143488786 -13.8143488786 Force two-norm initial, final = 0.0681347 3.00731e-07 Force max component initial, final = 0.0592601 1.55341e-07 Final line search alpha, max atom move = 0.5 7.76703e-08 Iterations, force evaluations = 362 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6695 | 9.6695 | 9.6695 | 0.0 | 97.28 Neigh | 0.023949 | 0.023949 | 0.023949 | 0.0 | 0.24 Comm | 0.094377 | 0.094377 | 0.094377 | 0.0 | 0.95 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.01 Other | | 0.1512 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137415 ave 137415 max 137415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137415 Ave neighs/atom = 1184.61 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 : 1034135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034135 -13.810903 -13.810903 5.4797989 -3.8943278 5.8494826 14.484242 -13.810903 0 1034200 -13.811016 -13.811016 0.26936103 0.42607167 0.33603935 0.045972092 -13.811016 0 1034300 -13.811021 -13.811021 0.096843443 0.080301505 0.13453971 0.075689113 -13.811021 0 1034400 -13.811021 -13.811021 -2.9297685e-06 0.00012482869 0.00090511231 -0.0010387303 -13.811021 0 1034500 -13.811021 -13.811021 -0.001098707 -0.0022241116 -0.0023161024 0.001244093 -13.811021 0 1034600 -13.811021 -13.811021 9.3955497e-05 2.8647811e-05 0.00016932079 8.3897895e-05 -13.811021 0 1034700 -13.811021 -13.811021 1.0971152e-07 1.4374279e-06 -4.0104693e-07 -7.0724635e-07 -13.811021 0 1034800 -13.811021 -13.811021 -4.2857247e-07 -5.1821084e-07 -4.8612894e-07 -2.8137762e-07 -13.811021 0 1034841 -13.811021 -13.811021 4.6571231e-10 8.8709681e-10 -3.3470039e-10 8.4474052e-10 -13.811021 0 Loop time of 20.5884 on 1 procs for 706 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8109026543 -13.811020908 -13.811020908 Force two-norm initial, final = 0.0529698 7.2206e-11 Force max component initial, final = 0.0468225 1.64079e-11 Final line search alpha, max atom move = 0.5 8.20396e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.145 | 20.145 | 20.145 | 0.0 | 97.85 Neigh | 0.040678 | 0.040678 | 0.040678 | 0.0 | 0.20 Comm | 0.12239 | 0.12239 | 0.12239 | 0.0 | 0.59 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.00 Other | | 0.2787 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137287 ave 137287 max 137287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137287 Ave neighs/atom = 1183.51 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 : 1034841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034841 -13.808726 -13.808726 3.6490088 -2.5134788 3.7665835 9.6939218 -13.808726 0 1034900 -13.808779 -13.808779 0.10322595 0.060407705 0.066161306 0.18310883 -13.808779 0 1035000 -13.80878 -13.80878 -0.044615681 -0.049907112 -0.028402902 -0.055537028 -13.80878 0 1035100 -13.80878 -13.80878 0.012182711 0.00420719 0.0067306701 0.025610274 -13.80878 0 1035200 -13.80878 -13.80878 0.017225136 -0.0014645534 0.036442756 0.016697204 -13.80878 0 1035300 -13.80878 -13.80878 0.0025223338 0.0044990804 0.0028635987 0.0002043222 -13.80878 0 1035400 -13.80878 -13.80878 -0.0019116372 -0.0044949533 -0.0024579521 0.0012179938 -13.80878 0 1035500 -13.80878 -13.80878 7.0272746e-05 0.00021568413 0.00012108032 -0.00012594621 -13.80878 0 1035600 -13.80878 -13.80878 3.9316092e-05 4.1046743e-05 4.6095046e-05 3.0806488e-05 -13.80878 0 1035700 -13.80878 -13.80878 -1.0127717e-08 -2.3422539e-08 -2.5033514e-08 1.8072901e-08 -13.80878 0 1035713 -13.80878 -13.80878 -7.395027e-09 -2.5466682e-08 -2.7456602e-08 3.0738203e-08 -13.80878 0 Loop time of 25.028 on 1 procs for 872 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 = -13.8087262526 -13.808779795 -13.808779795 Force two-norm initial, final = 0.0352157 1.56819e-10 Force max component initial, final = 0.0313424 9.9381e-11 Final line search alpha, max atom move = 1 9.9381e-11 Iterations, force evaluations = 872 1741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.398 | 24.398 | 24.398 | 0.0 | 97.48 Neigh | 0.041558 | 0.041558 | 0.041558 | 0.0 | 0.17 Comm | 0.17098 | 0.17098 | 0.17098 | 0.0 | 0.68 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.001312 | 0.001312 | 0.001312 | 0.0 | 0.01 Other | | 0.4162 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137319 ave 137319 max 137319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137319 Ave neighs/atom = 1183.78 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 : 1035713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035713 -13.807713 -13.807713 1.6990601 -1.1405843 1.7135479 4.5242166 -13.807713 0 1035800 -13.807725 -13.807725 -0.047445341 -0.0020345322 -0.052068311 -0.088233179 -13.807725 0 1035900 -13.807725 -13.807725 0.0030497504 -0.0077128635 0.0065987651 0.01026335 -13.807725 0 1036000 -13.807725 -13.807725 -0.0018752389 -0.0011334396 -0.0018824342 -0.002609843 -13.807725 0 1036071 -13.807725 -13.807725 -1.1598944e-07 -6.5908976e-06 -4.4887295e-06 1.0731659e-05 -13.807725 0 Loop time of 9.95584 on 1 procs for 358 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8077128336 -13.8077246726 -13.8077246726 Force two-norm initial, final = 0.0163642 1.65619e-07 Force max component initial, final = 0.0146294 3.89674e-08 Final line search alpha, max atom move = 0.5 1.94837e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7039 | 9.7039 | 9.7039 | 0.0 | 97.47 Neigh | 0.0093782 | 0.0093782 | 0.0093782 | 0.0 | 0.09 Comm | 0.084718 | 0.084718 | 0.084718 | 0.0 | 0.85 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.01 Other | | 0.1573 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137319 ave 137319 max 137319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137319 Ave neighs/atom = 1183.78 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036071 -13.807893 -13.807893 -0.25136042 0.18455163 -0.22623124 -0.71240164 -13.807893 0 1036100 -13.807894 -13.807894 0.015279749 0.035907388 0.020899022 -0.010967163 -13.807894 0 1036200 -13.807894 -13.807894 -0.0039428686 -0.0035593742 -0.0044116701 -0.0038575616 -13.807894 0 1036300 -13.807894 -13.807894 0.0067362127 0.0076938614 0.0068007951 0.0057139815 -13.807894 0 1036400 -13.807894 -13.807894 -0.00047337245 -0.00062536286 -0.00048186742 -0.00031288708 -13.807894 0 1036500 -13.807894 -13.807894 6.7376636e-06 5.0771438e-05 -7.758684e-06 -2.2799763e-05 -13.807894 0 1036600 -13.807894 -13.807894 4.4793035e-07 1.7056047e-06 4.3865656e-06 -4.7483792e-06 -13.807894 0 1036700 -13.807894 -13.807894 -4.4635484e-06 -4.3132472e-06 -6.0602879e-06 -3.0171101e-06 -13.807894 0 1036777 -13.807894 -13.807894 -4.4667301e-09 2.2129101e-08 -6.001681e-09 -2.952761e-08 -13.807894 0 Loop time of 20.1085 on 1 procs for 706 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8078934503 -13.8078937413 -13.8078937413 Force two-norm initial, final = 0.00253423 1.74975e-09 Force max component initial, final = 0.00230373 3.19454e-10 Final line search alpha, max atom move = 0.5 1.59727e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.694 | 19.694 | 19.694 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11435 | 0.11435 | 0.11435 | 0.0 | 0.57 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.01 Other | | 0.299 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137325 ave 137325 max 137325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137325 Ave neighs/atom = 1183.84 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036777 -13.809261 -13.809261 -2.152618 1.4687562 -2.1690406 -5.7575697 -13.809261 0 1036800 -13.809279 -13.809279 0.080649045 0.10150568 0.065292189 0.07514927 -13.809279 0 1036900 -13.809281 -13.809281 0.033256365 0.060136074 0.069565133 -0.029932111 -13.809281 0 1037000 -13.809281 -13.809281 0.0043053435 0.003312997 0.0051275972 0.0044754364 -13.809281 0 1037100 -13.809281 -13.809281 0.0033006376 0.0038743755 0.0022518339 0.0037757035 -13.809281 0 1037200 -13.809281 -13.809281 -0.00080192095 -0.0028647268 2.0587158e-05 0.00043837683 -13.809281 0 1037300 -13.809281 -13.809281 0.00013297883 -0.00034550774 0.001001761 -0.00025731678 -13.809281 0 1037400 -13.809281 -13.809281 -0.00014859012 -0.00033291655 -0.0004631219 0.00035026809 -13.809281 0 1037453 -13.809281 -13.809281 -5.8258838e-05 -0.00015991017 -9.3920042e-05 7.9053697e-05 -13.809281 0 Loop time of 17.7217 on 1 procs for 676 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8092611012 -13.8092810203 -13.8092810203 Force two-norm initial, final = 0.020827 6.67392e-07 Force max component initial, final = 0.0186184 5.17058e-07 Final line search alpha, max atom move = 1 5.17058e-07 Iterations, force evaluations = 676 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.37 | 17.37 | 17.37 | 0.0 | 98.02 Neigh | 0.05371 | 0.05371 | 0.05371 | 0.0 | 0.30 Comm | 0.083196 | 0.083196 | 0.083196 | 0.0 | 0.47 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.00 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.01 Other | | 0.2135 | | | 1.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137405 ave 137405 max 137405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137405 Ave neighs/atom = 1184.53 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 : 1037453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037453 -13.811769 -13.811769 -3.9038248 2.8424417 -4.0425153 -10.511401 -13.811769 0 1037500 -13.811834 -13.811834 0.12055747 0.063195041 -0.05918409 0.35766146 -13.811834 0 1037600 -13.811836 -13.811836 0.0041085033 -0.10269076 -0.027859309 0.14287558 -13.811836 0 1037700 -13.811836 -13.811836 0.022878766 -0.031563864 0.077795138 0.022405024 -13.811836 0 1037800 -13.811836 -13.811836 0.0026709298 0.00082917321 0.013005901 -0.0058222846 -13.811836 0 1037900 -13.811836 -13.811836 0.0071991236 -0.0023237863 0.0037311672 0.02018999 -13.811836 0 1038000 -13.811836 -13.811836 -0.012468525 -0.013994898 -0.014419436 -0.0089912413 -13.811836 0 1038100 -13.811836 -13.811836 0.00062862142 0.0031701487 0.0015842381 -0.0028685225 -13.811836 0 1038184 -13.811836 -13.811836 9.6732942e-05 -0.00033288406 0.00021103784 0.00041204505 -13.811836 0 Loop time of 18.7974 on 1 procs for 731 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 = -13.8117687809 -13.8118357181 -13.8118357181 Force two-norm initial, final = 0.0382281 3.05009e-06 Force max component initial, final = 0.0339886 1.33237e-06 Final line search alpha, max atom move = 1 1.33237e-06 Iterations, force evaluations = 731 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.411 | 18.411 | 18.411 | 0.0 | 97.95 Neigh | 0.028695 | 0.028695 | 0.028695 | 0.0 | 0.15 Comm | 0.088431 | 0.088431 | 0.088431 | 0.0 | 0.47 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.01 Other | | 0.2676 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137309 ave 137309 max 137309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137309 Ave neighs/atom = 1183.7 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 : 1038184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038184 -13.815306 -13.815306 -5.4450687 4.1258966 -5.873648 -14.587455 -13.815306 0 1038200 -13.815419 -13.815419 1.912235 -0.70266915 -0.09710346 6.5364776 -13.815419 0 1038300 -13.815437 -13.815437 -0.035937595 -0.00014344147 -0.01733867 -0.090330672 -13.815437 0 1038400 -13.815437 -13.815437 -0.023650267 -0.01524806 -0.0077946809 -0.047908059 -13.815437 0 1038500 -13.815437 -13.815437 -0.043903886 -0.038067501 -0.0078993957 -0.085744762 -13.815437 0 1038600 -13.815437 -13.815437 0.0038639684 0.0069174877 -0.0055312874 0.010205705 -13.815437 0 1038700 -13.815437 -13.815437 -0.013350943 -0.011716565 -0.014597804 -0.013738461 -13.815437 0 1038800 -13.815437 -13.815437 0.00025582707 -0.00039138769 0.0012569084 -9.8039471e-05 -13.815437 0 1038890 -13.815437 -13.815437 -6.0613622e-10 1.5550716e-08 1.5691419e-07 -1.7428332e-07 -13.815437 0 Loop time of 21.4067 on 1 procs for 706 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8153060367 -13.8154373345 -13.8154373345 Force two-norm initial, final = 0.0534916 2.43335e-08 Force max component initial, final = 0.0471624 5.78793e-09 Final line search alpha, max atom move = 0.5 2.89397e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.968 | 20.968 | 20.968 | 0.0 | 97.95 Neigh | 0.048743 | 0.048743 | 0.048743 | 0.0 | 0.23 Comm | 0.11832 | 0.11832 | 0.11832 | 0.0 | 0.55 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0010886 | 0.0010886 | 0.0010886 | 0.0 | 0.01 Other | | 0.2698 | | | 1.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137317 ave 137317 max 137317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137317 Ave neighs/atom = 1183.77 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 : 1038890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038890 -13.819649 -13.819649 -6.5950892 5.4544188 -7.6616147 -17.578072 -13.819649 0 1038900 -13.819779 -13.819779 0.45336292 3.6184872 0.9656993 -3.2240977 -13.819779 0 1039000 -13.819842 -13.819842 -0.036247408 -0.17105849 0.46264305 -0.40032678 -13.819842 0 1039100 -13.819843 -13.819843 0.026373903 0.029512033 0.06182373 -0.012214052 -13.819843 0 1039200 -13.819843 -13.819843 0.010648772 -0.0258075 0.019257305 0.038496512 -13.819843 0 1039300 -13.819843 -13.819843 0.0024042938 -0.028818653 -0.0099498219 0.045981356 -13.819843 0 1039400 -13.819843 -13.819843 0.0011514396 -0.0046527205 0.0011293686 0.0069776708 -13.819843 0 1039500 -13.819843 -13.819843 0.0002325777 -9.9193162e-05 0.00016022377 0.00063670249 -13.819843 0 1039596 -13.819843 -13.819843 -2.2453558e-07 -6.1170488e-06 1.153019e-06 4.290423e-06 -13.819843 0 Loop time of 18.487 on 1 procs for 706 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8196487823 -13.8198434376 -13.8198434376 Force two-norm initial, final = 0.0655542 3.32151e-07 Force max component initial, final = 0.0568211 6.49828e-08 Final line search alpha, max atom move = 0.5 3.24914e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.032 | 18.032 | 18.032 | 0.0 | 97.54 Neigh | 0.066843 | 0.066843 | 0.066843 | 0.0 | 0.36 Comm | 0.072634 | 0.072634 | 0.072634 | 0.0 | 0.39 Output | 0.0081651 | 0.0081651 | 0.0081651 | 0.0 | 0.04 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.01 Other | | 0.3067 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137389 ave 137389 max 137389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137389 Ave neighs/atom = 1184.39 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 : 1039596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039596 -13.824391 -13.824391 -7.048962 6.9891363 -9.3290583 -18.806964 -13.824391 0 1039600 -13.824444 -13.824444 -5.2830304 6.1272361 4.5737544 -26.550082 -13.824444 0 1039700 -13.824617 -13.824617 -0.1874732 0.07637897 -0.20271352 -0.43608504 -13.824617 0 1039800 -13.824618 -13.824618 -0.18156459 -0.21741833 -0.16266302 -0.16461243 -13.824618 0 1039900 -13.824618 -13.824618 -0.013300625 -0.031558856 -0.010468691 0.0021256734 -13.824618 0 1040000 -13.824619 -13.824619 0.0069111344 0.01371647 0.010118085 -0.0031011528 -13.824619 0 1040100 -13.824619 -13.824619 0.0035300655 0.0040963361 0.0032206071 0.0032732532 -13.824619 0 1040200 -13.824619 -13.824619 0.0010339827 0.0014951843 -0.00074476543 0.0023515291 -13.824619 0 1040300 -13.824619 -13.824619 2.9017879e-06 -0.00017782693 -0.00036418214 0.00055071444 -13.824619 0 1040324 -13.824619 -13.824619 3.7882704e-05 4.158589e-05 2.1899098e-05 5.0163125e-05 -13.824619 0 Loop time of 18.6397 on 1 procs for 728 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.824390894 -13.8246185302 -13.8246185302 Force two-norm initial, final = 0.0726717 2.87744e-07 Force max component initial, final = 0.0607805 1.62126e-07 Final line search alpha, max atom move = 0.5 8.10632e-08 Iterations, force evaluations = 728 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.14 | 18.14 | 18.14 | 0.0 | 97.32 Neigh | 0.048944 | 0.048944 | 0.048944 | 0.0 | 0.26 Comm | 0.12786 | 0.12786 | 0.12786 | 0.0 | 0.69 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.01 Other | | 0.3215 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137472 ave 137472 max 137472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137472 Ave neighs/atom = 1185.1 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 : 1040324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040324 -13.828845 -13.828845 -6.5339907 8.5260606 -10.739689 -17.388343 -13.828845 0 1040400 -13.829027 -13.829027 0.22031247 1.0689924 -0.4141233 0.0060682673 -13.829027 0 1040500 -13.829043 -13.829043 0.026825309 0.12033969 -0.012074233 -0.027789525 -13.829043 0 1040600 -13.829043 -13.829043 -0.0054970775 -0.022985489 0.0056683861 0.00082587063 -13.829043 0 1040700 -13.829043 -13.829043 0.0070820767 0.0053333143 0.0057641368 0.010148779 -13.829043 0 1040800 -13.829043 -13.829043 -0.015735614 -0.016871009 -0.015922348 -0.014413486 -13.829043 0 1040900 -13.829043 -13.829043 0.005145476 0.0075168332 0.0060314085 0.0018881864 -13.829043 0 1041000 -13.829043 -13.829043 -0.00015428093 -0.00033147555 -0.00020463411 7.326687e-05 -13.829043 0 1041100 -13.829043 -13.829043 9.0155711e-05 5.3570115e-07 2.1505521e-06 0.00026778088 -13.829043 0 1041200 -13.829043 -13.829043 3.0158962e-09 1.6612776e-08 5.1864648e-08 -5.9429735e-08 -13.829043 0 1041252 -13.829043 -13.829043 2.2362485e-09 -3.8601079e-10 -7.8170058e-11 7.1729262e-09 -13.829043 0 Loop time of 28.5587 on 1 procs for 928 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8288445618 -13.8290428839 -13.8290428839 Force two-norm initial, final = 0.0725542 3.08104e-11 Force max component initial, final = 0.0561831 2.31776e-11 Final line search alpha, max atom move = 0.5 1.15888e-11 Iterations, force evaluations = 928 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.061 | 28.061 | 28.061 | 0.0 | 98.26 Neigh | 0.025702 | 0.025702 | 0.025702 | 0.0 | 0.09 Comm | 0.11978 | 0.11978 | 0.11978 | 0.0 | 0.42 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.0013955 | 0.0013955 | 0.0013955 | 0.0 | 0.00 Other | | 0.3507 | | | 1.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137552 ave 137552 max 137552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137552 Ave neighs/atom = 1185.79 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 : 1041252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041252 -13.831971 -13.831971 -4.5212485 10.128433 -11.640968 -12.05121 -13.831971 0 1041300 -13.832067 -13.832067 -0.034643341 0.035554206 -0.097279523 -0.042204707 -13.832067 0 1041400 -13.83207 -13.83207 0.082456776 0.20103635 -0.12416709 0.17050107 -13.83207 0 1041500 -13.83207 -13.83207 0.012854407 0.012125257 0.0093381703 0.017099794 -13.83207 0 1041600 -13.83207 -13.83207 0.00033610237 0.00019685722 0.00029580521 0.00051564468 -13.83207 0 1041700 -13.83207 -13.83207 -7.6361968e-06 -8.6881602e-06 8.0570915e-08 -1.4301001e-05 -13.83207 0 1041800 -13.83207 -13.83207 -1.3756871e-07 1.448598e-07 -1.0126833e-06 4.5511735e-07 -13.83207 0 1041900 -13.83207 -13.83207 3.4377054e-08 3.8817386e-08 2.0061089e-07 -1.3629711e-07 -13.83207 0 1041943 -13.83207 -13.83207 -2.9395846e-09 3.8360587e-09 -1.471537e-08 2.0605576e-09 -13.83207 0 Loop time of 20.1202 on 1 procs for 691 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 = -13.8319705314 -13.8320702193 -13.8320702193 Force two-norm initial, final = 0.0637947 4.98192e-11 Force max component initial, final = 0.0389304 4.75406e-11 Final line search alpha, max atom move = 1 4.75406e-11 Iterations, force evaluations = 691 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.683 | 19.683 | 19.683 | 0.0 | 97.83 Neigh | 0.031098 | 0.031098 | 0.031098 | 0.0 | 0.15 Comm | 0.13147 | 0.13147 | 0.13147 | 0.0 | 0.65 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.0010767 | 0.0010767 | 0.0010767 | 0.0 | 0.01 Other | | 0.2735 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137592 ave 137592 max 137592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137592 Ave neighs/atom = 1186.14 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 : 1041943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041943 -13.832461 -13.832461 -0.55783247 11.588108 -11.646816 -1.6147887 -13.832461 0 1042000 -13.832473 -13.832473 -0.056206657 -0.078541151 -0.062260218 -0.027818602 -13.832473 0 1042100 -13.832473 -13.832473 0.023184346 0.028181818 0.032433891 0.0089373283 -13.832473 0 1042200 -13.832473 -13.832473 -0.0097056248 -0.0094107974 -0.014237196 -0.0054688809 -13.832473 0 1042300 -13.832473 -13.832473 0.0050681536 0.0045976729 0.0054406613 0.0051661265 -13.832473 0 1042400 -13.832473 -13.832473 0.00015250467 -0.00030106764 0.00012010621 0.00063847545 -13.832473 0 1042500 -13.832473 -13.832473 0.00041032044 0.00048301206 0.00020444301 0.00054350626 -13.832473 0 1042600 -13.832473 -13.832473 0.0001769612 0.00020889643 0.00034715441 -2.5167248e-05 -13.832473 0 1042657 -13.832473 -13.832473 -3.1156385e-07 2.8898321e-06 -4.5174177e-06 6.9289401e-07 -13.832473 0 Loop time of 20.888 on 1 procs for 714 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8324614836 -13.8324732027 -13.8324732027 Force two-norm initial, final = 0.0533351 3.89101e-08 Force max component initial, final = 0.0376189 1.45947e-08 Final line search alpha, max atom move = 0.5 7.29736e-09 Iterations, force evaluations = 714 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.514 | 20.514 | 20.514 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088628 | 0.088628 | 0.088628 | 0.0 | 0.42 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.01 Other | | 0.2842 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137585 ave 137585 max 137585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137585 Ave neighs/atom = 1186.08 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042657 -13.829187 -13.829187 4.9933145 12.262495 -10.67572 13.393169 -13.829187 0 1042700 -13.829297 -13.829297 0.58743963 1.4497722 0.52426057 -0.21171383 -13.829297 0 1042800 -13.829301 -13.829301 -0.011854129 -0.017060344 -0.016925066 -0.001576977 -13.829301 0 1042900 -13.829301 -13.829301 -0.0049637941 -0.0029424651 -0.0047459517 -0.0072029654 -13.829301 0 1043000 -13.829301 -13.829301 -0.00091414126 -0.0011860993 -0.00081882875 -0.00073749569 -13.829301 0 1043100 -13.829301 -13.829301 0.00014821232 2.3978241e-05 0.00016741026 0.00025324846 -13.829301 0 1043200 -13.829301 -13.829301 2.7403125e-05 3.8908814e-05 8.8228198e-05 -4.4927639e-05 -13.829301 0 1043300 -13.829301 -13.829301 1.9631378e-05 9.7152689e-05 3.3753459e-05 -7.2012013e-05 -13.829301 0 1043400 -13.829301 -13.829301 7.5829758e-06 3.7535297e-06 2.5152065e-06 1.6480191e-05 -13.829301 0 1043500 -13.829301 -13.829301 -1.6048239e-08 -8.6332555e-08 4.363062e-08 -5.4427812e-09 -13.829301 0 1043600 -13.829301 -13.829301 -1.382129e-09 -2.482188e-09 -7.0048255e-10 -9.6371659e-10 -13.829301 0 1043661 -13.829301 -13.829301 1.0171618e-10 3.1180405e-10 -7.1593528e-12 5.0384828e-13 -13.829301 0 Loop time of 27.2873 on 1 procs for 1004 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 = -13.8291867957 -13.8293009613 -13.8293009613 Force two-norm initial, final = 0.0686783 1.11515e-12 Force max component initial, final = 0.0432588 1.00703e-12 Final line search alpha, max atom move = 1 1.00703e-12 Iterations, force evaluations = 1004 2005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.79 | 26.79 | 26.79 | 0.0 | 98.18 Neigh | 0.041539 | 0.041539 | 0.041539 | 0.0 | 0.15 Comm | 0.14945 | 0.14945 | 0.14945 | 0.0 | 0.55 Output | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.00 Modify | 0.0015135 | 0.0015135 | 0.0015135 | 0.0 | 0.01 Other | | 0.3044 | | | 1.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137553 ave 137553 max 137553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137553 Ave neighs/atom = 1185.8 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 : 1043661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043661 -13.821915 -13.821915 11.15865 11.745557 -8.7518338 30.482226 -13.821915 0 1043700 -13.822401 -13.822401 0.52684888 -3.5488057 2.9425896 2.1867628 -13.822401 0 1043800 -13.822432 -13.822432 -0.0080786931 -0.30766715 1.1009687 -0.81753758 -13.822432 0 1043900 -13.822437 -13.822437 -0.1403941 -0.15169146 -0.11490123 -0.1545896 -13.822437 0 1044000 -13.822437 -13.822437 -0.0041510516 0.0011168409 -0.017732263 0.0041622667 -13.822437 0 1044100 -13.822437 -13.822437 -0.013289242 -0.010940202 -0.0088643006 -0.020063223 -13.822437 0 1044200 -13.822437 -13.822437 0.0050756989 0.0047253514 0.0026366128 0.0078651325 -13.822437 0 1044300 -13.822437 -13.822437 -2.837089e-05 -5.0701034e-06 -4.527357e-06 -7.551521e-05 -13.822437 0 1044327 -13.822437 -13.822437 -9.9627069e-05 -0.00011832737 -0.00011844848 -6.210536e-05 -13.822437 0 Loop time of 21.2859 on 1 procs for 666 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8219154309 -13.8224374629 -13.8224374629 Force two-norm initial, final = 0.111299 6.01222e-07 Force max component initial, final = 0.098469 3.82832e-07 Final line search alpha, max atom move = 1 3.82832e-07 Iterations, force evaluations = 666 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.746 | 20.746 | 20.746 | 0.0 | 97.46 Neigh | 0.10987 | 0.10987 | 0.10987 | 0.0 | 0.52 Comm | 0.10789 | 0.10789 | 0.10789 | 0.0 | 0.51 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.00 Other | | 0.3208 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137518 ave 137518 max 137518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137518 Ave neighs/atom = 1185.5 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 : 1044327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044327 -13.81163 -13.81163 16.368369 9.8652091 -6.3972735 45.63717 -13.81163 0 1044400 -13.812695 -13.812695 -0.36510846 -1.6635699 -1.8584628 2.4267072 -13.812695 0 1044500 -13.812718 -13.812718 0.081256596 -0.059696263 0.20607746 0.097388593 -13.812718 0 1044600 -13.812718 -13.812718 0.0071552302 0.00020683009 0.018406067 0.0028527936 -13.812718 0 1044700 -13.812718 -13.812718 -3.5451367e-06 0.0043494838 0.0074373736 -0.011797493 -13.812718 0 1044800 -13.812718 -13.812718 -0.011731031 -0.0075573798 -0.0089032972 -0.018732417 -13.812718 0 1044900 -13.812718 -13.812718 -0.00067562104 -0.00085437228 -0.0010330102 -0.00013948061 -13.812718 0 1045000 -13.812718 -13.812718 -1.1598438e-06 -2.1161893e-05 -2.8280289e-05 4.5962651e-05 -13.812718 0 1045043 -13.812718 -13.812718 2.0444747e-07 2.0895636e-06 -8.2056377e-07 -6.5565744e-07 -13.812718 0 Loop time of 20.8635 on 1 procs for 716 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.811630452 -13.8127178404 -13.8127178404 Force two-norm initial, final = 0.155513 1.26295e-08 Force max component initial, final = 0.147472 6.75545e-09 Final line search alpha, max atom move = 0.5 3.37772e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.27 | 20.27 | 20.27 | 0.0 | 97.15 Neigh | 0.14918 | 0.14918 | 0.14918 | 0.0 | 0.72 Comm | 0.11928 | 0.11928 | 0.11928 | 0.0 | 0.57 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.00 Other | | 0.3239 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137414 ave 137414 max 137414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137414 Ave neighs/atom = 1184.6 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 : 1045043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045043 -13.799921 -13.799921 19.508912 7.1402887 -4.2285653 55.615013 -13.799921 0 1045100 -13.80138 -13.80138 -0.19611288 -0.090092998 -0.026755705 -0.47148995 -13.80138 0 1045200 -13.801447 -13.801447 0.0063564748 0.056132325 0.069377359 -0.10644026 -13.801447 0 1045300 -13.801448 -13.801448 -0.056703817 -0.033501557 -0.067103868 -0.069506025 -13.801448 0 1045400 -13.801448 -13.801448 0.15020724 0.1368913 0.19320536 0.12052506 -13.801448 0 1045500 -13.801448 -13.801448 -0.001644947 0.016967265 -0.014041684 -0.0078604214 -13.801448 0 1045600 -13.801448 -13.801448 -0.00078334068 -0.0022574105 -9.0023334e-05 -2.5882158e-06 -13.801448 0 1045700 -13.801448 -13.801448 8.1917344e-05 0.00011322944 -7.5523811e-05 0.0002080464 -13.801448 0 1045749 -13.801448 -13.801448 -8.2059556e-09 2.1383033e-08 2.1527138e-07 -2.6127228e-07 -13.801448 0 Loop time of 22.1396 on 1 procs for 706 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7999209585 -13.8014477523 -13.8014477523 Force two-norm initial, final = 0.185687 3.82447e-08 Force max component initial, final = 0.179798 9.50936e-09 Final line search alpha, max atom move = 0.5 4.75468e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.584 | 21.584 | 21.584 | 0.0 | 97.49 Neigh | 0.20455 | 0.20455 | 0.20455 | 0.0 | 0.92 Comm | 0.075992 | 0.075992 | 0.075992 | 0.0 | 0.34 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.00 Other | | 0.2741 | | | 1.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137208 ave 137208 max 137208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137208 Ave neighs/atom = 1182.83 Neighbor list builds = 44 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045749 -13.788135 -13.788135 20.52771 4.3532191 -2.5644407 59.794352 -13.788135 0 1045800 -13.789772 -13.789772 -1.4795223 -1.7487633 -2.27431 -0.41549368 -13.789772 0 1045900 -13.789811 -13.789811 -0.32184221 0.061825131 -0.28789708 -0.73945468 -13.789811 0 1046000 -13.789821 -13.789821 0.29980349 0.2697829 0.23414993 0.39547764 -13.789821 0 1046100 -13.789823 -13.789823 0.23142493 0.20129993 0.25637505 0.23659981 -13.789823 0 1046200 -13.78983 -13.78983 0.0012262829 -0.024748268 -0.12884987 0.15727699 -13.78983 0 1046300 -13.78983 -13.78983 -0.016556624 -0.045329475 -0.025746816 0.02140642 -13.78983 0 1046400 -13.78983 -13.78983 -0.0050415788 -0.0049168765 -0.0067599546 -0.0034479054 -13.78983 0 1046500 -13.78983 -13.78983 0.00055183 0.0010319319 0.00085739342 -0.00023383536 -13.78983 0 1046598 -13.78983 -13.78983 -1.0860937e-06 -7.6350173e-06 -1.1052902e-06 5.4820264e-06 -13.78983 0 Loop time of 24.3799 on 1 procs for 849 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7881353622 -13.7898300465 -13.7898300465 Force two-norm initial, final = 0.198186 4.64192e-08 Force max component initial, final = 0.19342 2.47157e-08 Final line search alpha, max atom move = 0.5 1.23579e-08 Iterations, force evaluations = 849 1695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.817 | 23.817 | 23.817 | 0.0 | 97.69 Neigh | 0.13892 | 0.13892 | 0.13892 | 0.0 | 0.57 Comm | 0.10185 | 0.10185 | 0.10185 | 0.0 | 0.42 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.0012484 | 0.0012484 | 0.0012484 | 0.0 | 0.01 Other | | 0.3205 | | | 1.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137024 ave 137024 max 137024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137024 Ave neighs/atom = 1181.24 Neighbor list builds = 39 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046598 -13.777076 -13.777076 19.870965 1.8457827 -1.4135333 59.180647 -13.777076 0 1046600 -13.777175 -13.777175 -0.56709375 2.3200771 2.8430364 -6.8643948 -13.777175 0 1046700 -13.778696 -13.778696 -0.39044382 0.0017096119 -0.65655648 -0.51648459 -13.778696 0 1046800 -13.778698 -13.778698 -0.022590804 0.0039015672 -0.025316937 -0.046357041 -13.778698 0 1046900 -13.778699 -13.778699 -0.072004317 0.010540279 -0.056203797 -0.17034943 -13.778699 0 1047000 -13.778699 -13.778699 0.037261048 -0.019425149 0.051164081 0.080044211 -13.778699 0 1047100 -13.778699 -13.778699 0.0015949532 0.0044392583 0.011364305 -0.011018704 -13.778699 0 1047200 -13.778699 -13.778699 -0.0036860883 -0.0016411297 -0.0051938135 -0.0042233217 -13.778699 0 1047300 -13.778699 -13.778699 5.9531647e-05 -6.841295e-05 0.00023817201 8.83588e-06 -13.778699 0 1047400 -13.778699 -13.778699 -0.00013884932 -8.5574613e-05 -0.00034526349 1.4290142e-05 -13.778699 0 1047500 -13.778699 -13.778699 -2.7989782e-07 -1.3005967e-07 -1.7324272e-06 1.0227934e-06 -13.778699 0 1047600 -13.778699 -13.778699 5.6478748e-07 3.3189202e-07 -2.3475567e-07 1.5972261e-06 -13.778699 0 1047700 -13.778699 -13.778699 1.6584765e-07 3.690409e-07 -6.1690962e-08 1.9019302e-07 -13.778699 0 1047767 -13.778699 -13.778699 -2.4499232e-08 -8.3800208e-08 -1.7461564e-08 2.7764076e-08 -13.778699 0 Loop time of 37.2049 on 1 procs for 1169 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 = -13.7770761873 -13.7786987737 -13.7786987737 Force two-norm initial, final = 0.195613 2.9298e-10 Force max component initial, final = 0.191555 2.71447e-10 Final line search alpha, max atom move = 1 2.71447e-10 Iterations, force evaluations = 1169 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.35 | 36.35 | 36.35 | 0.0 | 97.70 Neigh | 0.073168 | 0.073168 | 0.073168 | 0.0 | 0.20 Comm | 0.19975 | 0.19975 | 0.19975 | 0.0 | 0.54 Output | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.00 Modify | 0.0018334 | 0.0018334 | 0.0018334 | 0.0 | 0.00 Other | | 0.5798 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137016 ave 137016 max 137016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137016 Ave neighs/atom = 1181.17 Neighbor list builds = 26 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 : 1047767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047767 -13.767116 -13.767116 18.2824 0.041358782 -0.70396099 55.509804 -13.767116 0 1047800 -13.768431 -13.768431 -1.5744055 -2.0592872 -1.1332647 -1.5306645 -13.768431 0 1047900 -13.768523 -13.768523 0.15399147 0.21402787 -0.41765612 0.66560264 -13.768523 0 1048000 -13.768526 -13.768526 -0.072362443 -0.065542209 -0.022709917 -0.1288352 -13.768526 0 1048100 -13.768527 -13.768527 0.11370151 0.017712384 0.079563557 0.24382857 -13.768527 0 1048200 -13.768527 -13.768527 -0.0035705343 -0.015060276 -0.0099531123 0.014301785 -13.768527 0 1048300 -13.768527 -13.768527 0.020644651 0.024473042 0.039108968 -0.0016480581 -13.768527 0 1048400 -13.768527 -13.768527 -0.0075233529 -0.0075518058 -0.0098055481 -0.0052127047 -13.768527 0 1048500 -13.768527 -13.768527 0.00077215215 0.0012835275 -0.00028982075 0.0013227497 -13.768527 0 1048600 -13.768527 -13.768527 -0.00052690275 -0.00069595495 0.00010084551 -0.00098559881 -13.768527 0 1048700 -13.768527 -13.768527 1.134512e-05 1.3974818e-05 1.0551844e-05 9.5086987e-06 -13.768527 0 1048800 -13.768527 -13.768527 -1.6669526e-07 -7.7857037e-08 -2.8344099e-07 -1.3878775e-07 -13.768527 0 1048824 -13.768527 -13.768527 4.368742e-10 -8.2463323e-10 3.6346315e-09 -1.4993757e-09 -13.768527 0 Loop time of 29.8101 on 1 procs for 1057 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7671156786 -13.7685267556 -13.7685267556 Force two-norm initial, final = 0.183352 8.72386e-10 Force max component initial, final = 0.179787 1.68362e-10 Final line search alpha, max atom move = 0.5 8.41809e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.084 | 29.084 | 29.084 | 0.0 | 97.56 Neigh | 0.13377 | 0.13377 | 0.13377 | 0.0 | 0.45 Comm | 0.1881 | 0.1881 | 0.1881 | 0.0 | 0.63 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.00 Modify | 0.0016174 | 0.0016174 | 0.0016174 | 0.0 | 0.01 Other | | 0.4023 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137336 ave 137336 max 137336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137336 Ave neighs/atom = 1183.93 Neighbor list builds = 38 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 : 1048824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048824 -13.758381 -13.758381 16.257186 -1.130018 -0.27862553 50.180203 -13.758381 0 1048900 -13.759515 -13.759515 0.10009864 0.091882917 0.13278677 0.075626236 -13.759515 0 1049000 -13.759528 -13.759528 -0.066654493 -0.040442565 -0.074812286 -0.084708627 -13.759528 0 1049100 -13.759528 -13.759528 -0.05857752 -0.061448064 -0.017740327 -0.096544169 -13.759528 0 1049200 -13.759528 -13.759528 -0.039385854 0.047828385 0.12466442 -0.29065037 -13.759528 0 1049300 -13.759529 -13.759529 -0.044815273 -0.035446942 -0.060928814 -0.038070064 -13.759529 0 1049400 -13.759529 -13.759529 1.1685749e-05 0.0007666805 -0.0044190972 0.0036874739 -13.759529 0 1049500 -13.759529 -13.759529 0.0010012976 0.0012597074 0.00045882713 0.0012853582 -13.759529 0 1049530 -13.759529 -13.759529 -4.0325937e-06 3.0734365e-05 -3.5597526e-05 -7.23462e-06 -13.759529 0 Loop time of 22.8102 on 1 procs for 706 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7583810136 -13.7595285789 -13.7595285789 Force two-norm initial, final = 0.165772 6.59097e-07 Force max component initial, final = 0.162624 1.82135e-07 Final line search alpha, max atom move = 0.5 9.10677e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.147 | 22.147 | 22.147 | 0.0 | 97.09 Neigh | 0.12506 | 0.12506 | 0.12506 | 0.0 | 0.55 Comm | 0.1077 | 0.1077 | 0.1077 | 0.0 | 0.47 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.001107 | 0.001107 | 0.001107 | 0.0 | 0.00 Other | | 0.4293 | | | 1.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136943 ave 136943 max 136943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136943 Ave neighs/atom = 1180.54 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 : 1049530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049530 -13.760214 -13.760214 -1.1086671 -0.25497272 0.39121772 -3.4622464 -13.760214 0 1049600 -13.760221 -13.760221 0.018732313 0.011111329 0.014665201 0.03042041 -13.760221 0 1049700 -13.760221 -13.760221 0.00082083848 -0.0081268019 -0.0014013627 0.01199068 -13.760221 0 1049800 -13.760221 -13.760221 -0.0065353846 -0.00047799202 -0.0053114235 -0.013816738 -13.760221 0 1049900 -13.760221 -13.760221 -0.010209876 -0.010976084 -0.0095006289 -0.010152914 -13.760221 0 1050000 -13.760221 -13.760221 -0.0039057429 -0.0041925867 -0.0012356437 -0.0062889983 -13.760221 0 1050100 -13.760221 -13.760221 -0.00015586241 -0.00025558288 -0.00037937873 0.00016737438 -13.760221 0 1050200 -13.760221 -13.760221 0.00030988103 0.00048065167 -2.4190149e-05 0.00047318156 -13.760221 0 1050242 -13.760221 -13.760221 -2.0359759e-06 -2.1766451e-06 -1.8570672e-06 -2.0742153e-06 -13.760221 0 Loop time of 19.7592 on 1 procs for 712 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7602141786 -13.7602205872 -13.7602205872 Force two-norm initial, final = 0.0115376 9.41605e-08 Force max component initial, final = 0.0112268 1.61961e-08 Final line search alpha, max atom move = 0.5 8.09805e-09 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.37 | 19.37 | 19.37 | 0.0 | 98.03 Neigh | 0.004554 | 0.004554 | 0.004554 | 0.0 | 0.02 Comm | 0.10827 | 0.10827 | 0.10827 | 0.0 | 0.55 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.01 Other | | 0.2753 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136903 ave 136903 max 136903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136903 Ave neighs/atom = 1180.2 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050242 -13.751572 -13.751572 14.011813 -1.8533537 0.006703714 43.88209 -13.751572 0 1050300 -13.752431 -13.752431 -0.29003006 -2.1597337 1.335013 -0.04536945 -13.752431 0 1050400 -13.752453 -13.752453 0.1567312 -0.037458869 0.03376227 0.47389019 -13.752453 0 1050500 -13.752454 -13.752454 -0.026813521 -0.083934968 -0.095536422 0.099030828 -13.752454 0 1050600 -13.752454 -13.752454 -0.00040329372 0.0149616 -0.016160894 -1.0587966e-05 -13.752454 0 1050700 -13.752454 -13.752454 0.0057826457 0.0049396836 0.0065427035 0.00586555 -13.752454 0 1050800 -13.752454 -13.752454 -0.00063457494 -0.00055572739 -0.0015807431 0.00023274569 -13.752454 0 1050900 -13.752454 -13.752454 -0.00012125961 1.119658e-06 -4.4292084e-05 -0.0003206064 -13.752454 0 1050948 -13.752454 -13.752454 1.7853181e-07 9.8928119e-06 -9.9038479e-06 5.4663147e-07 -13.752454 0 Loop time of 18.1674 on 1 procs for 706 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7515718567 -13.752453999 -13.752453999 Force two-norm initial, final = 0.145059 4.81735e-07 Force max component initial, final = 0.142288 1.18073e-07 Final line search alpha, max atom move = 0.5 5.90363e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.74 | 17.74 | 17.74 | 0.0 | 97.65 Neigh | 0.07721 | 0.07721 | 0.07721 | 0.0 | 0.42 Comm | 0.10675 | 0.10675 | 0.10675 | 0.0 | 0.59 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.01 Other | | 0.2423 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136815 ave 136815 max 136815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136815 Ave neighs/atom = 1179.44 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 : 1050948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050948 -13.745254 -13.745254 11.853012 -2.0943158 0.095195984 37.558155 -13.745254 0 1051000 -13.74588 -13.74588 -2.6909541 -4.2846532 -2.2333361 -1.554873 -13.74588 0 1051100 -13.745892 -13.745892 0.23817631 0.24210383 0.12054501 0.35188009 -13.745892 0 1051200 -13.745894 -13.745894 0.17298907 0.15691226 0.15525413 0.20680084 -13.745894 0 1051300 -13.745896 -13.745896 0.09436765 -0.3383595 0.48157206 0.13989039 -13.745896 0 1051400 -13.745902 -13.745902 0.13695292 0.085838242 0.026373847 0.29864667 -13.745902 0 1051500 -13.745902 -13.745902 -0.04564472 -0.040642028 -0.029086143 -0.067205987 -13.745902 0 1051600 -13.745902 -13.745902 0.0074956453 0.0086278955 0.0071483153 0.0067107251 -13.745902 0 1051700 -13.745902 -13.745902 -0.00076150792 -0.0011119032 -0.00019605593 -0.00097656466 -13.745902 0 1051800 -13.745902 -13.745902 -2.9773305e-06 2.2681053e-05 2.4916099e-05 -5.6529143e-05 -13.745902 0 1051900 -13.745902 -13.745902 1.3105058e-06 3.4898789e-06 4.3422476e-07 7.4136868e-09 -13.745902 0 1052000 -13.745902 -13.745902 1.5026316e-07 1.042535e-07 1.5733767e-07 1.891983e-07 -13.745902 0 1052100 -13.745902 -13.745902 1.1539369e-07 2.559781e-08 1.1164097e-07 2.0894228e-07 -13.745902 0 1052144 -13.745902 -13.745902 -1.119184e-07 -1.2320972e-07 -2.6123196e-08 -1.8642228e-07 -13.745902 0 Loop time of 31.9092 on 1 procs for 1196 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 = -13.7452536705 -13.7459022183 -13.7459022183 Force two-norm initial, final = 0.124231 7.30978e-10 Force max component initial, final = 0.121844 6.04782e-10 Final line search alpha, max atom move = 1 6.04782e-10 Iterations, force evaluations = 1196 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.142 | 31.142 | 31.142 | 0.0 | 97.60 Neigh | 0.088629 | 0.088629 | 0.088629 | 0.0 | 0.28 Comm | 0.23305 | 0.23305 | 0.23305 | 0.0 | 0.73 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.00 Modify | 0.0017679 | 0.0017679 | 0.0017679 | 0.0 | 0.01 Other | | 0.4433 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136783 ave 136783 max 136783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136783 Ave neighs/atom = 1179.16 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 : 1052144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052144 -13.740068 -13.740068 9.6655109 -2.1463243 0.12488733 31.01797 -13.740068 0 1052200 -13.740503 -13.740503 1.6595116 3.2480514 -1.9339824 3.6644657 -13.740503 0 1052300 -13.740515 -13.740515 -0.10045662 -0.095078471 0.098281498 -0.3045729 -13.740515 0 1052400 -13.740516 -13.740516 -0.020274538 -0.081372364 -0.01847188 0.039020628 -13.740516 0 1052500 -13.740517 -13.740517 0.081449136 -0.36388656 0.33854355 0.26969041 -13.740517 0 1052600 -13.740517 -13.740517 -0.014993709 -0.026824381 -0.0017019597 -0.016454786 -13.740517 0 1052700 -13.740517 -13.740517 -9.7120077e-05 -4.565133e-05 -9.8033252e-05 -0.00014767565 -13.740517 0 1052800 -13.740517 -13.740517 -6.9804025e-05 -6.2725205e-05 -0.00027087003 0.00012418316 -13.740517 0 1052850 -13.740517 -13.740517 4.6989693e-08 1.4800235e-06 -2.2401391e-06 9.0108472e-07 -13.740517 0 Loop time of 22.3018 on 1 procs for 706 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7400678278 -13.7405169905 -13.7405169905 Force two-norm initial, final = 0.102699 9.51771e-08 Force max component initial, final = 0.100672 1.86396e-08 Final line search alpha, max atom move = 0.5 9.31979e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.689 | 21.689 | 21.689 | 0.0 | 97.25 Neigh | 0.11796 | 0.11796 | 0.11796 | 0.0 | 0.53 Comm | 0.17064 | 0.17064 | 0.17064 | 0.0 | 0.77 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.00 Modify | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.00 Other | | 0.3232 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136753 ave 136753 max 136753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136753 Ave neighs/atom = 1178.91 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 : 1052850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052850 -13.735946 -13.735946 7.68325 -1.9001879 0.15626819 24.79367 -13.735946 0 1052900 -13.736226 -13.736226 -0.32717358 -0.3519342 -0.34736251 -0.28222404 -13.736226 0 1053000 -13.736236 -13.736236 -0.00067359528 -0.020084041 -0.0029245152 0.02098777 -13.736236 0 1053100 -13.736236 -13.736236 0.0052487395 -0.048047865 0.13193127 -0.068137182 -13.736236 0 1053200 -13.736236 -13.736236 0.002674721 -0.00069043627 0.002904172 0.0058104273 -13.736236 0 1053300 -13.736236 -13.736236 -7.1793923e-08 -0.00025964326 0.0001849978 7.443007e-05 -13.736236 0 1053400 -13.736236 -13.736236 -3.4281e-10 -3.8007437e-07 8.6142115e-08 2.9290382e-07 -13.736236 0 1053464 -13.736236 -13.736236 -8.7226113e-11 -2.5360733e-09 5.1573807e-09 -2.8829857e-09 -13.736236 0 Loop time of 17.2742 on 1 procs for 614 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7359462262 -13.7362362818 -13.7362362818 Force two-norm initial, final = 0.0821364 2.60589e-11 Force max component initial, final = 0.0805008 1.67497e-11 Final line search alpha, max atom move = 0.5 8.37487e-12 Iterations, force evaluations = 614 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.791 | 16.791 | 16.791 | 0.0 | 97.20 Neigh | 0.039828 | 0.039828 | 0.039828 | 0.0 | 0.23 Comm | 0.12654 | 0.12654 | 0.12654 | 0.0 | 0.73 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.01 Other | | 0.3153 | | | 1.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136765 ave 136765 max 136765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136765 Ave neighs/atom = 1179.01 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 : 1053464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053464 -13.732833 -13.732833 5.7618683 -1.5603981 0.11779698 18.728206 -13.732833 0 1053500 -13.732989 -13.732989 -0.42902209 -0.6900727 -0.20390449 -0.39308909 -13.732989 0 1053600 -13.733 -13.733 0.043196334 0.17848491 -0.094889119 0.045993211 -13.733 0 1053700 -13.733001 -13.733001 0.030136323 -0.0089862922 -0.0066440719 0.10603933 -13.733001 0 1053800 -13.733001 -13.733001 0.019327994 -0.026856894 0.058741186 0.026099691 -13.733001 0 1053900 -13.733001 -13.733001 0.0032414622 0.0035113891 0.0057565044 0.00045649308 -13.733001 0 1054000 -13.733001 -13.733001 -0.0053131871 -0.0063307468 -0.0019853045 -0.00762351 -13.733001 0 1054100 -13.733001 -13.733001 5.1123579e-06 4.1718546e-05 -1.0212437e-05 -1.6169036e-05 -13.733001 0 1054200 -13.733001 -13.733001 2.3745837e-06 -4.9581843e-06 -1.4552928e-05 2.6634863e-05 -13.733001 0 1054300 -13.733001 -13.733001 -2.4031188e-07 9.9976551e-10 -2.0862439e-07 -5.1331102e-07 -13.733001 0 1054384 -13.733001 -13.733001 -2.203024e-08 -2.457666e-08 -9.7086788e-09 -3.180538e-08 -13.733001 0 Loop time of 27.2496 on 1 procs for 920 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7328328034 -13.7330008733 -13.7330008733 Force two-norm initial, final = 0.0620799 1.6088e-10 Force max component initial, final = 0.060826 1.03299e-10 Final line search alpha, max atom move = 1 1.03299e-10 Iterations, force evaluations = 920 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.689 | 26.689 | 26.689 | 0.0 | 97.94 Neigh | 0.091992 | 0.091992 | 0.091992 | 0.0 | 0.34 Comm | 0.14173 | 0.14173 | 0.14173 | 0.0 | 0.52 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.00 Modify | 0.0014124 | 0.0014124 | 0.0014124 | 0.0 | 0.01 Other | | 0.3254 | | | 1.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136661 ave 136661 max 136661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136661 Ave neighs/atom = 1178.11 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 : 1054384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054384 -13.730681 -13.730681 3.9693953 -1.1170368 0.097183935 12.928039 -13.730681 0 1054400 -13.730749 -13.730749 0.61544049 -0.1093961 2.0255776 -0.069860021 -13.730749 0 1054500 -13.730762 -13.730762 -0.098148067 -0.10917136 -0.049758718 -0.13551412 -13.730762 0 1054600 -13.730762 -13.730762 0.011629072 0.017000843 0.0089618522 0.0089245208 -13.730762 0 1054700 -13.730762 -13.730762 -0.0020062024 0.00010156869 -0.010213491 0.0040933149 -13.730762 0 1054800 -13.730762 -13.730762 0.0010672862 0.0024449757 0.0016528373 -0.00089595457 -13.730762 0 1054900 -13.730762 -13.730762 -4.3232521e-07 8.8882761e-07 4.355995e-07 -2.6214027e-06 -13.730762 0 1054984 -13.730762 -13.730762 2.349488e-06 5.508075e-06 -1.8719013e-06 3.4122902e-06 -13.730762 0 Loop time of 15.3956 on 1 procs for 600 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.730681149 -13.7307623717 -13.7307623717 Force two-norm initial, final = 0.0428656 2.19407e-08 Force max component initial, final = 0.041998 1.78967e-08 Final line search alpha, max atom move = 1 1.78967e-08 Iterations, force evaluations = 600 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.002 | 15.002 | 15.002 | 0.0 | 97.44 Neigh | 0.027249 | 0.027249 | 0.027249 | 0.0 | 0.18 Comm | 0.10283 | 0.10283 | 0.10283 | 0.0 | 0.67 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.00 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.01 Other | | 0.2627 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136669 ave 136669 max 136669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136669 Ave neighs/atom = 1178.18 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 : 1054984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054984 -13.729459 -13.729459 2.2519379 -0.62095918 0.040551387 7.3362215 -13.729459 0 1055000 -13.729481 -13.729481 -0.12736855 0.075740159 -0.18659508 -0.27125071 -13.729481 0 1055100 -13.729484 -13.729484 -0.21598867 -0.16370117 -0.28474309 -0.19952176 -13.729484 0 1055200 -13.729485 -13.729485 -0.022336972 -0.040622034 0.047829026 -0.074217909 -13.729485 0 1055300 -13.729485 -13.729485 -0.021070193 0.01061466 -0.016405318 -0.057419922 -13.729485 0 1055400 -13.729485 -13.729485 0.0097474321 0.0071560428 0.0085141015 0.013572152 -13.729485 0 1055500 -13.729485 -13.729485 6.2951298e-06 8.9861619e-06 7.0135812e-06 2.8856462e-06 -13.729485 0 1055530 -13.729485 -13.729485 -5.2535863e-06 -4.8006096e-06 -2.4854604e-06 -8.4746888e-06 -13.729485 0 Loop time of 16.0285 on 1 procs for 546 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7294585303 -13.7294850628 -13.7294850628 Force two-norm initial, final = 0.0243208 4.64089e-08 Force max component initial, final = 0.0238364 2.75356e-08 Final line search alpha, max atom move = 0.5 1.37678e-08 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.677 | 15.677 | 15.677 | 0.0 | 97.81 Neigh | 0.012287 | 0.012287 | 0.012287 | 0.0 | 0.08 Comm | 0.1009 | 0.1009 | 0.1009 | 0.0 | 0.63 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.01 Other | | 0.2369 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136709 ave 136709 max 136709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136709 Ave neighs/atom = 1178.53 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055530 -13.729147 -13.729147 0.53885466 -0.17139573 -0.047335127 1.8352948 -13.729147 0 1055600 -13.729148 -13.729148 -0.0046574256 -0.0021861737 0.0033315441 -0.015117647 -13.729148 0 1055700 -13.729148 -13.729148 -0.00063093362 -0.0033855457 -0.0071519309 0.0086446757 -13.729148 0 1055800 -13.729148 -13.729148 0.0015504891 0.0033210278 0.0034584634 -0.0021280239 -13.729148 0 1055900 -13.729148 -13.729148 -0.00056651384 -0.00057105671 -0.00036666672 -0.00076181809 -13.729148 0 1055908 -13.729148 -13.729148 -6.4906065e-08 2.9677517e-06 -2.3921568e-06 -7.7031311e-07 -13.729148 0 Loop time of 10.4198 on 1 procs for 378 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7291466931 -13.7291484935 -13.7291484935 Force two-norm initial, final = 0.00609902 1.24695e-07 Force max component initial, final = 0.00596371 3.53021e-08 Final line search alpha, max atom move = 0.5 1.7651e-08 Iterations, force evaluations = 378 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.217 | 10.217 | 10.217 | 0.0 | 98.05 Neigh | 0.0051622 | 0.0051622 | 0.0051622 | 0.0 | 0.05 Comm | 0.056339 | 0.056339 | 0.056339 | 0.0 | 0.54 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.01 Other | | 0.1405 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136703 ave 136703 max 136703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136703 Ave neighs/atom = 1178.47 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055908 -13.729741 -13.729741 -1.0478554 0.26438421 -0.050423486 -3.3575268 -13.729741 0 1056000 -13.729746 -13.729746 0.069421167 -0.053945359 0.25233494 0.0098739227 -13.729746 0 1056100 -13.729746 -13.729746 -0.0068459477 -0.019042657 -0.003083696 0.0015885099 -13.729746 0 1056200 -13.729746 -13.729746 0.0024145706 0.002659419 0.0014079222 0.0031763705 -13.729746 0 1056300 -13.729746 -13.729746 0.0029077313 0.0034302375 0.0011010365 0.0041919198 -13.729746 0 1056400 -13.729746 -13.729746 4.8348076e-06 1.5271738e-05 8.766768e-05 -8.8434995e-05 -13.729746 0 1056500 -13.729746 -13.729746 -1.2701036e-07 -1.4266248e-07 -1.4454329e-07 -9.3825327e-08 -13.729746 0 1056600 -13.729746 -13.729746 1.6046478e-09 3.1341235e-10 1.2270186e-09 3.2735126e-09 -13.729746 0 1056638 -13.729746 -13.729746 -8.8250229e-11 -6.004979e-11 -2.0198556e-10 -2.7153363e-12 -13.729746 0 Loop time of 21.6064 on 1 procs for 730 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7297405005 -13.7297462469 -13.7297462469 Force two-norm initial, final = 0.0111264 8.85574e-13 Force max component initial, final = 0.0109104 6.56332e-13 Final line search alpha, max atom move = 0.5 3.28166e-13 Iterations, force evaluations = 730 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.203 | 21.203 | 21.203 | 0.0 | 98.13 Neigh | 0.0054893 | 0.0054893 | 0.0054893 | 0.0 | 0.03 Comm | 0.13958 | 0.13958 | 0.13958 | 0.0 | 0.65 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0013788 | 0.0013788 | 0.0013788 | 0.0 | 0.01 Other | | 0.2564 | | | 1.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136703 ave 136703 max 136703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136703 Ave neighs/atom = 1178.47 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056638 -13.731251 -13.731251 -2.5446722 0.8305477 -0.059483429 -8.4050809 -13.731251 0 1056700 -13.731287 -13.731287 -0.095902377 -0.83074997 -0.024108459 0.5671513 -13.731287 0 1056800 -13.731289 -13.731289 -0.016760258 -0.0049069722 -0.029137109 -0.016236694 -13.731289 0 1056900 -13.731289 -13.731289 0.00051866746 -0.021616713 0.042458487 -0.019285772 -13.731289 0 1057000 -13.731289 -13.731289 0.0049632696 0.0074633346 0.0035203354 0.0039061386 -13.731289 0 1057100 -13.731289 -13.731289 -0.00010740308 -0.00056011728 0.00034498094 -0.0001070729 -13.731289 0 1057200 -13.731289 -13.731289 -1.1601542e-05 -8.7713564e-06 -7.8398021e-06 -1.8193467e-05 -13.731289 0 1057300 -13.731289 -13.731289 8.2810645e-07 -2.8232137e-07 1.7560797e-06 1.0105611e-06 -13.731289 0 1057344 -13.731289 -13.731289 -2.4201611e-10 1.3120657e-09 7.4301723e-09 -9.4682863e-09 -13.731289 0 Loop time of 19.6788 on 1 procs for 706 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7312514418 -13.7312887843 -13.7312887843 Force two-norm initial, final = 0.0279086 1.3158e-09 Force max component initial, final = 0.0273113 2.55704e-10 Final line search alpha, max atom move = 0.5 1.27852e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.308 | 19.308 | 19.308 | 0.0 | 98.12 Neigh | 0.031416 | 0.031416 | 0.031416 | 0.0 | 0.16 Comm | 0.088341 | 0.088341 | 0.088341 | 0.0 | 0.45 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.0011809 | 0.0011809 | 0.0011809 | 0.0 | 0.01 Other | | 0.2492 | | | 1.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136607 ave 136607 max 136607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136607 Ave neighs/atom = 1177.65 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 : 1057344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057344 -13.733704 -13.733704 -4.1448376 1.1775377 -0.11280921 -13.499241 -13.733704 0 1057400 -13.733791 -13.733791 0.33734236 -0.047397042 -0.38687788 1.446302 -13.733791 0 1057500 -13.733796 -13.733796 0.33634753 -0.17690764 0.61366316 0.57228708 -13.733796 0 1057600 -13.733799 -13.733799 -0.27727334 -0.064794582 -0.53235049 -0.23467497 -13.733799 0 1057700 -13.733801 -13.733801 -0.013233827 0.013241607 0.010321113 -0.063264202 -13.733801 0 1057800 -13.733801 -13.733801 0.0084614399 0.0037936293 0.020685394 0.00090529641 -13.733801 0 1057900 -13.733801 -13.733801 -0.00026478635 0.0060561242 -0.0016374285 -0.0052130548 -13.733801 0 1058000 -13.733801 -13.733801 -0.0078664109 -0.0051062978 -0.0097877534 -0.0087051816 -13.733801 0 1058100 -13.733801 -13.733801 0.00029700943 0.00025507361 0.00029805683 0.00033789784 -13.733801 0 1058200 -13.733801 -13.733801 0.00042710663 0.00043288396 0.00048245387 0.00036598206 -13.733801 0 1058300 -13.733801 -13.733801 6.4899953e-05 8.4025009e-05 8.9387566e-05 2.1287285e-05 -13.733801 0 1058400 -13.733801 -13.733801 2.9814191e-09 1.9106682e-07 -2.3871751e-07 5.6594948e-08 -13.733801 0 1058401 -13.733801 -13.733801 2.9814191e-09 1.9106682e-07 -2.3871751e-07 5.6594948e-08 -13.733801 0 Loop time of 30.8211 on 1 procs for 1057 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7337037048 -13.7338008804 -13.7338008804 Force two-norm initial, final = 0.0447664 1.71528e-08 Force max component initial, final = 0.0438592 2.94744e-09 Final line search alpha, max atom move = 0.5 1.47372e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.178 | 30.178 | 30.178 | 0.0 | 97.91 Neigh | 0.022444 | 0.022444 | 0.022444 | 0.0 | 0.07 Comm | 0.21665 | 0.21665 | 0.21665 | 0.0 | 0.70 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.0017982 | 0.0017982 | 0.0017982 | 0.0 | 0.01 Other | | 0.4021 | | | 1.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136671 ave 136671 max 136671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136671 Ave neighs/atom = 1178.2 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 : 1058401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058401 -13.737137 -13.737137 -5.7201811 1.4775833 -0.15523822 -18.482888 -13.737137 0 1058500 -13.737318 -13.737318 -0.036508812 -0.18417063 -0.30862922 0.38327341 -13.737318 0 1058600 -13.73732 -13.73732 -0.078063919 -0.16264332 -0.075041441 0.0034930098 -13.73732 0 1058700 -13.737322 -13.737322 -0.085890787 -0.10327186 -0.068725421 -0.085675075 -13.737322 0 1058800 -13.737322 -13.737322 0.012432164 0.014899503 -0.0050101858 0.027407175 -13.737322 0 1058900 -13.737322 -13.737322 0.0049506267 -0.001540762 0.0052776605 0.011114982 -13.737322 0 1059000 -13.737322 -13.737322 0.0018309947 -0.0010393316 0.00023890681 0.006293409 -13.737322 0 1059100 -13.737322 -13.737322 0.00097565009 0.0014924963 -0.0025304386 0.0039648926 -13.737322 0 1059200 -13.737322 -13.737322 0.00098748737 -9.2122273e-05 0.0014884926 0.0015660918 -13.737322 0 1059300 -13.737322 -13.737322 -0.00012025532 -7.5572258e-05 -5.2267226e-05 -0.00023292646 -13.737322 0 1059400 -13.737322 -13.737322 4.9103728e-05 5.4472746e-05 3.6587043e-05 5.6251396e-05 -13.737322 0 1059458 -13.737322 -13.737322 1.2813242e-08 3.6887198e-07 -2.4498224e-07 -8.5450019e-08 -13.737322 0 Loop time of 34.927 on 1 procs for 1057 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7371367376 -13.7373223469 -13.7373223469 Force two-norm initial, final = 0.0612526 5.8636e-08 Force max component initial, final = 0.06004 1.27314e-08 Final line search alpha, max atom move = 0.5 6.36571e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.164 | 34.164 | 34.164 | 0.0 | 97.81 Neigh | 0.039427 | 0.039427 | 0.039427 | 0.0 | 0.11 Comm | 0.15906 | 0.15906 | 0.15906 | 0.0 | 0.46 Output | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.00 Modify | 0.014556 | 0.014556 | 0.014556 | 0.0 | 0.04 Other | | 0.55 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136727 ave 136727 max 136727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136727 Ave neighs/atom = 1178.68 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 : 1059458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059458 -13.741601 -13.741601 -7.2836411 1.6982348 -0.17799629 -23.371162 -13.741601 0 1059500 -13.741894 -13.741894 -0.22050479 -0.1654677 -0.20467405 -0.29137261 -13.741894 0 1059600 -13.741904 -13.741904 0.015216314 -0.01521935 0.32002861 -0.25916032 -13.741904 0 1059700 -13.741904 -13.741904 0.022319783 0.13981441 -0.067630754 -0.0052243048 -13.741904 0 1059800 -13.741904 -13.741904 0.0078660975 0.021958725 -0.046352315 0.047991883 -13.741904 0 1059900 -13.741904 -13.741904 0.0034870992 0.0082749763 0.01424382 -0.012057499 -13.741904 0 1060000 -13.741904 -13.741904 0.00097159409 0.0014185243 0.0021603113 -0.00066405335 -13.741904 0 1060100 -13.741904 -13.741904 4.4640695e-05 0.00077628196 0.0013375374 -0.0019798973 -13.741904 0 1060176 -13.741904 -13.741904 -2.0094618e-07 5.6932298e-06 -7.1205894e-06 8.2452111e-07 -13.741904 0 Loop time of 25.7225 on 1 procs for 718 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7416009027 -13.7419043775 -13.7419043775 Force two-norm initial, final = 0.0774082 5.26107e-08 Force max component initial, final = 0.0758995 2.31179e-08 Final line search alpha, max atom move = 0.5 1.15589e-08 Iterations, force evaluations = 718 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.101 | 25.101 | 25.101 | 0.0 | 97.58 Neigh | 0.11774 | 0.11774 | 0.11774 | 0.0 | 0.46 Comm | 0.13329 | 0.13329 | 0.13329 | 0.0 | 0.52 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.00 Modify | 0.015346 | 0.015346 | 0.015346 | 0.0 | 0.06 Other | | 0.355 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136803 ave 136803 max 136803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136803 Ave neighs/atom = 1179.34 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 : 1060176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060176 -13.747155 -13.747155 -8.8702785 1.7561213 -0.1578404 -28.209116 -13.747155 0 1060200 -13.747559 -13.747559 -3.707866 -4.9072502 -3.3259987 -2.8903489 -13.747559 0 1060300 -13.747607 -13.747607 -0.027724757 -0.027967773 -0.026597705 -0.028608792 -13.747607 0 1060400 -13.747607 -13.747607 0.042420259 0.033872071 0.0017498429 0.091638863 -13.747607 0 1060500 -13.747607 -13.747607 -0.00065049141 -0.001570246 0.032229621 -0.032610849 -13.747607 0 1060600 -13.747607 -13.747607 0.00015141761 0.00039211921 6.5721661e-05 -3.5880433e-06 -13.747607 0 1060700 -13.747607 -13.747607 -0.00018042499 9.1226462e-05 0.00035492808 -0.00098742951 -13.747607 0 1060717 -13.747607 -13.747607 -6.166594e-06 -4.4881927e-06 -8.6163045e-06 -5.3952848e-06 -13.747607 0 Loop time of 14.7631 on 1 procs for 541 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7471554168 -13.7476071813 -13.7476071813 Force two-norm initial, final = 0.0933603 5.20567e-08 Force max component initial, final = 0.0915811 2.7963e-08 Final line search alpha, max atom move = 0.5 1.39815e-08 Iterations, force evaluations = 541 1079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.265 | 14.265 | 14.265 | 0.0 | 96.63 Neigh | 0.083217 | 0.083217 | 0.083217 | 0.0 | 0.56 Comm | 0.085348 | 0.085348 | 0.085348 | 0.0 | 0.58 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0011287 | 0.0011287 | 0.0011287 | 0.0 | 0.01 Other | | 0.328 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136881 ave 136881 max 136881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136881 Ave neighs/atom = 1180.01 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 : 1060717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060717 -13.753862 -13.753862 -10.490303 1.5872275 -0.11725328 -32.940883 -13.753862 0 1060800 -13.754472 -13.754472 -0.78636349 0.06487011 -1.7991683 -0.62479227 -13.754472 0 1060900 -13.754485 -13.754485 -0.27067227 -0.17393448 -0.86414244 0.22606011 -13.754485 0 1061000 -13.754488 -13.754488 0.032267264 0.069850591 -0.23710274 0.26405394 -13.754488 0 1061100 -13.754491 -13.754491 -0.071409696 -0.11378065 -0.058457716 -0.041990723 -13.754491 0 1061200 -13.754491 -13.754491 -0.023371519 0.0029687073 -0.035351416 -0.037731847 -13.754491 0 1061300 -13.754491 -13.754491 -0.029640153 -0.042314269 -0.0040752167 -0.042530974 -13.754491 0 1061400 -13.754491 -13.754491 0.0057877125 -0.0074451643 0.0098784176 0.014929884 -13.754491 0 1061500 -13.754491 -13.754491 -0.00015426745 -0.00042982183 1.7904432e-05 -5.0884954e-05 -13.754491 0 1061511 -13.754491 -13.754491 -8.4892621e-07 4.2038792e-05 -3.3152667e-05 -1.1432904e-05 -13.754491 0 Loop time of 22.1673 on 1 procs for 794 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7538616693 -13.754491071 -13.754491071 Force two-norm initial, final = 0.108927 1.20404e-06 Force max component initial, final = 0.1069 3.29987e-07 Final line search alpha, max atom move = 0.5 1.64994e-07 Iterations, force evaluations = 794 1587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.62 | 21.62 | 21.62 | 0.0 | 97.53 Neigh | 0.13868 | 0.13868 | 0.13868 | 0.0 | 0.63 Comm | 0.11317 | 0.11317 | 0.11317 | 0.0 | 0.51 Output | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.00 Modify | 0.0015209 | 0.0015209 | 0.0015209 | 0.0 | 0.01 Other | | 0.2937 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136921 ave 136921 max 136921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136921 Ave neighs/atom = 1180.35 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 : 1061511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061511 -13.761765 -13.761765 -12.057728 1.3098448 -0.043915723 -37.439112 -13.761765 0 1061600 -13.762584 -13.762584 0.021698708 -0.20594613 0.50663622 -0.23559397 -13.762584 0 1061700 -13.76259 -13.76259 -0.050239225 0.02511715 -0.2168179 0.040983077 -13.76259 0 1061800 -13.762594 -13.762594 0.25373084 0.011700864 0.34590021 0.40359145 -13.762594 0 1061900 -13.762595 -13.762595 0.017348218 0.021693578 0.036006692 -0.0056556159 -13.762595 0 1062000 -13.762596 -13.762596 0.059299845 0.023056404 0.14976469 0.0050784391 -13.762596 0 1062100 -13.762596 -13.762596 0.032373784 -0.0001553367 0.063743382 0.033533308 -13.762596 0 1062200 -13.762596 -13.762596 0.0070363894 0.0059002805 0.012256908 0.0029519792 -13.762596 0 1062300 -13.762596 -13.762596 0.0010753041 0.00082370892 0.0018236782 0.00057852516 -13.762596 0 1062400 -13.762596 -13.762596 -0.00020098731 -0.00029007268 -0.0002887991 -2.4090162e-05 -13.762596 0 1062500 -13.762596 -13.762596 2.9512426e-06 1.4714872e-06 2.2793876e-06 5.1028531e-06 -13.762596 0 1062600 -13.762596 -13.762596 3.0648315e-06 8.4965401e-06 -2.2717918e-06 2.9697461e-06 -13.762596 0 1062687 -13.762596 -13.762596 -2.1093618e-06 -4.2756523e-06 8.1233098e-07 -2.8647642e-06 -13.762596 0 Loop time of 34.6523 on 1 procs for 1176 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7617647152 -13.7625959279 -13.7625959279 Force two-norm initial, final = 0.123723 1.70283e-08 Force max component initial, final = 0.121442 1.38607e-08 Final line search alpha, max atom move = 1 1.38607e-08 Iterations, force evaluations = 1176 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.863 | 33.863 | 33.863 | 0.0 | 97.72 Neigh | 0.12355 | 0.12355 | 0.12355 | 0.0 | 0.36 Comm | 0.17357 | 0.17357 | 0.17357 | 0.0 | 0.50 Output | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.00 Modify | 0.0024462 | 0.0024462 | 0.0024462 | 0.0 | 0.01 Other | | 0.4895 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136959 ave 136959 max 136959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136959 Ave neighs/atom = 1180.68 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062687 -13.770867 -13.770867 -13.497758 0.66200174 0.18639973 -41.341675 -13.770867 0 1062700 -13.771705 -13.771705 2.4557056 0.95639935 3.4165682 2.9941491 -13.771705 0 1062800 -13.771907 -13.771907 0.081365185 -0.0099852145 0.55347671 -0.29939594 -13.771907 0 1062900 -13.771909 -13.771909 -0.51939609 -0.35146498 -0.24874596 -0.95797732 -13.771909 0 1063000 -13.771909 -13.771909 -0.10747843 -0.24436611 0.084906784 -0.16297596 -13.771909 0 1063100 -13.77191 -13.77191 0.026796611 0.039138995 -0.0036353526 0.044886189 -13.77191 0 1063200 -13.77191 -13.77191 0.037480515 0.0036107428 0.055464359 0.053366442 -13.77191 0 1063300 -13.77191 -13.77191 0.01421571 0.012780523 0.016440305 0.013426302 -13.77191 0 1063400 -13.77191 -13.77191 -0.0084385076 -0.0056287579 -0.012128325 -0.0075584402 -13.77191 0 1063500 -13.77191 -13.77191 -5.6447104e-05 -0.00033311039 0.00090490943 -0.00074114035 -13.77191 0 1063600 -13.77191 -13.77191 -0.00010882228 -0.00034549315 -5.2095567e-05 7.1121888e-05 -13.77191 0 1063700 -13.77191 -13.77191 2.4817881e-05 3.0744737e-05 5.7652931e-05 -1.3944023e-05 -13.77191 0 1063744 -13.77191 -13.77191 3.8505105e-09 2.9706747e-07 -2.4519477e-07 -4.0321166e-08 -13.77191 0 Loop time of 31.8392 on 1 procs for 1057 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7708665598 -13.7719097362 -13.7719097362 Force two-norm initial, final = 0.136561 1.85853e-08 Force max component initial, final = 0.13403 4.68771e-09 Final line search alpha, max atom move = 0.5 2.34385e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.148 | 31.148 | 31.148 | 0.0 | 97.83 Neigh | 0.11527 | 0.11527 | 0.11527 | 0.0 | 0.36 Comm | 0.17756 | 0.17756 | 0.17756 | 0.0 | 0.56 Output | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.00 Modify | 0.002212 | 0.002212 | 0.002212 | 0.0 | 0.01 Other | | 0.3958 | | | 1.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137028 ave 137028 max 137028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137028 Ave neighs/atom = 1181.28 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063744 -13.781078 -13.781078 -14.755019 -0.33951688 0.5535654 -44.479104 -13.781078 0 1063800 -13.782284 -13.782284 0.5146995 2.4148829 -1.127258 0.25647358 -13.782284 0 1063900 -13.782316 -13.782316 0.024369132 0.071746196 -0.073587622 0.074948821 -13.782316 0 1064000 -13.782317 -13.782317 0.0047750306 0.060757735 -0.1225168 0.076084157 -13.782317 0 1064100 -13.782317 -13.782317 0.021844798 0.022659625 0.022882012 0.019992756 -13.782317 0 1064200 -13.782317 -13.782317 0.010685479 0.0053917378 0.01253162 0.01413308 -13.782317 0 1064300 -13.782317 -13.782317 0.0027145463 0.0051829722 0.004109201 -0.0011485343 -13.782317 0 1064400 -13.782317 -13.782317 -2.4991014e-05 0.00014410331 -6.0453075e-05 -0.00015862328 -13.782317 0 1064500 -13.782317 -13.782317 1.8160997e-06 8.6648842e-07 2.3490306e-06 2.2327799e-06 -13.782317 0 1064600 -13.782317 -13.782317 -1.9594324e-08 2.4932458e-08 -8.0224666e-08 -3.490764e-09 -13.782317 0 1064700 -13.782317 -13.782317 -9.1812059e-08 -1.1530673e-07 -7.1098938e-08 -8.9030508e-08 -13.782317 0 1064800 -13.782317 -13.782317 -3.1009094e-10 -3.2406115e-10 -2.1908881e-10 -3.8712286e-10 -13.782317 0 1064900 -13.782317 -13.782317 9.4526898e-11 1.7901123e-10 -6.9351686e-11 1.7392115e-10 -13.782317 0 1064990 -13.782317 -13.782317 -1.9772267e-11 -1.2908888e-10 -1.2980315e-11 8.275239e-11 -13.782317 0 Loop time of 38.1062 on 1 procs for 1246 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 = -13.7810778884 -13.782316732 -13.782316732 Force two-norm initial, final = 0.146919 5.39076e-13 Force max component initial, final = 0.144118 4.17962e-13 Final line search alpha, max atom move = 1 4.17962e-13 Iterations, force evaluations = 1246 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.068 | 37.068 | 37.068 | 0.0 | 97.27 Neigh | 0.12054 | 0.12054 | 0.12054 | 0.0 | 0.32 Comm | 0.25845 | 0.25845 | 0.25845 | 0.0 | 0.68 Output | 0.013931 | 0.013931 | 0.013931 | 0.0 | 0.04 Modify | 0.0025809 | 0.0025809 | 0.0025809 | 0.0 | 0.01 Other | | 0.6429 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137124 ave 137124 max 137124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137124 Ave neighs/atom = 1182.1 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 : 1064990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064990 -13.792145 -13.792145 -15.611192 -1.7873187 1.1599833 -46.206242 -13.792145 0 1065000 -13.793203 -13.793203 -22.871484 -29.435563 -31.195315 -7.9835751 -13.793203 0 1065100 -13.793509 -13.793509 -0.37350357 0.56375049 0.18359971 -1.8678609 -13.793509 0 1065200 -13.793512 -13.793512 -0.12786266 -0.13247611 0.039308249 -0.29042013 -13.793512 0 1065300 -13.793512 -13.793512 0.052145937 0.071687789 0.10179728 -0.017047251 -13.793512 0 1065400 -13.793512 -13.793512 0.050690653 0.087861992 0.075927216 -0.011717249 -13.793512 0 1065500 -13.793512 -13.793512 0.00024599471 -0.0063180249 0.0009746887 0.0060813204 -13.793512 0 1065600 -13.793512 -13.793512 -0.0057180163 -0.0055290735 -0.002839277 -0.0087856982 -13.793512 0 1065700 -13.793512 -13.793512 0.00032398444 0.00054939173 0.00083720019 -0.0004146386 -13.793512 0 1065800 -13.793512 -13.793512 0.0014933927 0.0014926162 0.0020612612 0.00092630065 -13.793512 0 1065900 -13.793512 -13.793512 -0.0012944447 -0.0016244261 -0.0011014252 -0.0011574828 -13.793512 0 1066000 -13.793512 -13.793512 -0.0014360501 -0.0007990308 -0.00096196921 -0.0025471503 -13.793512 0 1066100 -13.793512 -13.793512 0.0014792299 0.0021085101 0.00091537511 0.0014138045 -13.793512 0 1066200 -13.793512 -13.793512 -0.000198888 -0.00018138131 -0.00021340424 -0.00020187844 -13.793512 0 1066300 -13.793512 -13.793512 2.3246444e-05 5.7110341e-05 -1.1877256e-06 1.3816717e-05 -13.793512 0 1066400 -13.793512 -13.793512 -0.00012474588 -0.00013821579 -0.0001065403 -0.00012948156 -13.793512 0 1066442 -13.793512 -13.793512 -3.7702065e-05 -8.5909855e-05 -3.1762354e-05 4.5660124e-06 -13.793512 0 Loop time of 43.9972 on 1 procs for 1452 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7921450259 -13.7935123071 -13.7935123071 Force two-norm initial, final = 0.152765 3.11176e-07 Force max component initial, final = 0.149622 2.7798e-07 Final line search alpha, max atom move = 1 2.7798e-07 Iterations, force evaluations = 1452 2899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.933 | 42.933 | 42.933 | 0.0 | 97.58 Neigh | 0.12759 | 0.12759 | 0.12759 | 0.0 | 0.29 Comm | 0.28252 | 0.28252 | 0.28252 | 0.0 | 0.64 Output | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.00 Modify | 0.0035272 | 0.0035272 | 0.0035272 | 0.0 | 0.01 Other | | 0.6496 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137196 ave 137196 max 137196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137196 Ave neighs/atom = 1182.72 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 : 1066442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066442 -13.803534 -13.803534 -15.757912 -3.7886705 2.1539043 -45.638971 -13.803534 0 1066500 -13.804826 -13.804826 -3.1852449 -1.774729 -6.1541578 -1.6268479 -13.804826 0 1066600 -13.804891 -13.804891 0.21393746 0.2509901 0.27864513 0.11217714 -13.804891 0 1066700 -13.804892 -13.804892 0.062072578 0.064221962 0.07484014 0.047155632 -13.804892 0 1066800 -13.804892 -13.804892 0.024998327 0.040303353 -0.0043449152 0.039036544 -13.804892 0 1066900 -13.804892 -13.804892 -0.00061358342 0.022143127 -0.016695716 -0.0072881613 -13.804892 0 1067000 -13.804892 -13.804892 -0.0013039122 0.0030928854 -0.001748541 -0.0052560808 -13.804892 0 1067100 -13.804892 -13.804892 0.0007525762 0.0013302043 0.0011634369 -0.00023591262 -13.804892 0 1067200 -13.804892 -13.804892 0.00034230661 0.00010734223 0.00037965881 0.00053991879 -13.804892 0 1067300 -13.804892 -13.804892 -9.2588467e-07 1.1140626e-07 -5.9776009e-07 -2.2913002e-06 -13.804892 0 1067400 -13.804892 -13.804892 5.5141179e-09 -3.5138702e-11 -1.4967326e-08 3.1544819e-08 -13.804892 0 1067445 -13.804892 -13.804892 4.865682e-09 1.7609469e-08 3.5724209e-09 -6.5848438e-09 -13.804892 0 Loop time of 31.918 on 1 procs for 1003 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 = -13.8035336479 -13.804892092 -13.804892092 Force two-norm initial, final = 0.151397 6.19558e-11 Force max component initial, final = 0.147693 5.69456e-11 Final line search alpha, max atom move = 1 5.69456e-11 Iterations, force evaluations = 1003 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.879 | 30.879 | 30.879 | 0.0 | 96.75 Neigh | 0.29315 | 0.29315 | 0.29315 | 0.0 | 0.92 Comm | 0.22846 | 0.22846 | 0.22846 | 0.0 | 0.72 Output | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.00 Modify | 0.0024898 | 0.0024898 | 0.0024898 | 0.0 | 0.01 Other | | 0.5141 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137350 ave 137350 max 137350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137350 Ave neighs/atom = 1184.05 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067445 -13.814326 -13.814326 -14.634964 -6.0193194 3.6683706 -41.553944 -13.814326 0 1067500 -13.81543 -13.81543 -1.0599368 -2.1658984 -0.27457076 -0.73934123 -13.81543 0 1067600 -13.815463 -13.815463 0.02688698 -0.16987176 0.27224385 -0.021711152 -13.815463 0 1067700 -13.815464 -13.815464 0.12416585 0.16811339 -0.11528585 0.31967001 -13.815464 0 1067800 -13.815465 -13.815465 0.018581004 0.021903572 -0.026625454 0.060464893 -13.815465 0 1067900 -13.815467 -13.815467 -0.00025210157 0.00081930226 0.00092597779 -0.0025015848 -13.815467 0 1068000 -13.815467 -13.815467 0.0013749063 -0.0050465079 0.0034553298 0.005715897 -13.815467 0 1068100 -13.815467 -13.815467 -1.8040692e-05 2.216914e-05 -1.5582619e-05 -6.0708596e-05 -13.815467 0 1068151 -13.815467 -13.815467 -1.4887388e-08 2.2547133e-10 -5.7192674e-08 1.2305039e-08 -13.815467 0 Loop time of 20.4863 on 1 procs for 706 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8143262814 -13.8154667668 -13.8154667668 Force two-norm initial, final = 0.139145 2.17279e-08 Force max component initial, final = 0.134392 4.36537e-09 Final line search alpha, max atom move = 0.5 2.18268e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.906 | 19.906 | 19.906 | 0.0 | 97.17 Neigh | 0.13908 | 0.13908 | 0.13908 | 0.0 | 0.68 Comm | 0.15658 | 0.15658 | 0.15658 | 0.0 | 0.76 Output | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.00 Modify | 0.0017529 | 0.0017529 | 0.0017529 | 0.0 | 0.01 Other | | 0.2829 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137598 ave 137598 max 137598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137598 Ave neighs/atom = 1186.19 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 : 1068151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068151 -13.82322 -13.82322 -11.915817 -8.3220472 5.7261615 -33.151565 -13.82322 0 1068200 -13.823896 -13.823896 -0.49102509 -0.52707435 -1.1076471 0.16164615 -13.823896 0 1068300 -13.823941 -13.823941 -0.10127953 -0.0873204 -0.079937328 -0.13658087 -13.823941 0 1068400 -13.823944 -13.823944 -0.039770842 -0.033779572 -0.034637272 -0.050895682 -13.823944 0 1068500 -13.823944 -13.823944 -0.024762166 -0.020086467 -0.02184994 -0.032350089 -13.823944 0 1068600 -13.823944 -13.823944 0.0073693843 -0.0040687447 0.045161989 -0.018985091 -13.823944 0 1068700 -13.823944 -13.823944 -0.00070920137 0.0021474498 -0.0015525342 -0.0027225198 -13.823944 0 1068800 -13.823944 -13.823944 -0.001688996 -0.0024412571 -0.0013126798 -0.0013130512 -13.823944 0 1068884 -13.823944 -13.823944 -6.5580944e-07 -5.2951511e-06 -5.315582e-06 8.6433048e-06 -13.823944 0 Loop time of 19.5525 on 1 procs for 733 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8232200186 -13.8239443243 -13.8239443243 Force two-norm initial, final = 0.114287 9.11809e-08 Force max component initial, final = 0.107161 2.79422e-08 Final line search alpha, max atom move = 0.5 1.39711e-08 Iterations, force evaluations = 733 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.001 | 19.001 | 19.001 | 0.0 | 97.18 Neigh | 0.096988 | 0.096988 | 0.096988 | 0.0 | 0.50 Comm | 0.14263 | 0.14263 | 0.14263 | 0.0 | 0.73 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.0017512 | 0.0017512 | 0.0017512 | 0.0 | 0.01 Other | | 0.3095 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137646 ave 137646 max 137646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137646 Ave neighs/atom = 1186.6 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068884 -13.828866 -13.828866 -7.5106559 -10.18962 8.1001674 -20.442515 -13.828866 0 1068900 -13.829092 -13.829092 -0.41001381 -0.88856533 -0.68701749 0.34554139 -13.829092 0 1069000 -13.829141 -13.829141 0.016250752 0.021282807 0.014368634 0.013100816 -13.829141 0 1069100 -13.829141 -13.829141 -0.01239267 -0.026579669 -0.057288483 0.046690142 -13.829141 0 1069200 -13.829141 -13.829141 -0.00066084981 -0.0024124359 -0.0010444466 0.0014743331 -13.829141 0 1069300 -13.829141 -13.829141 -0.00045001678 0.00089806367 -0.00073161653 -0.0015164975 -13.829141 0 1069400 -13.829141 -13.829141 -0.0011339252 0.00055015359 -0.0021326432 -0.0018192861 -13.829141 0 1069500 -13.829141 -13.829141 0.00018136852 8.6617852e-05 0.00010194444 0.00035554327 -13.829141 0 1069590 -13.829141 -13.829141 -1.8436975e-08 -1.9342875e-07 3.0344732e-08 1.0777309e-07 -13.829141 0 Loop time of 21.6051 on 1 procs for 706 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8288658675 -13.8291414361 -13.8291414361 Force two-norm initial, final = 0.0795776 5.48676e-08 Force max component initial, final = 0.0660528 1.10723e-08 Final line search alpha, max atom move = 0.5 5.53616e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.071 | 21.071 | 21.071 | 0.0 | 97.53 Neigh | 0.077524 | 0.077524 | 0.077524 | 0.0 | 0.36 Comm | 0.15465 | 0.15465 | 0.15465 | 0.0 | 0.72 Output | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.00 Modify | 0.0017142 | 0.0017142 | 0.0017142 | 0.0 | 0.01 Other | | 0.2989 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137673 ave 137673 max 137673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137673 Ave neighs/atom = 1186.84 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 : 1069590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069590 -13.830562 -13.830562 -2.1781272 -11.134047 10.299653 -5.6999875 -13.830562 0 1069600 -13.830585 -13.830585 0.17118824 -0.79498958 2.043045 -0.73449067 -13.830585 0 1069700 -13.830591 -13.830591 -0.15081443 -0.13238895 -0.022131972 -0.29792238 -13.830591 0 1069800 -13.830591 -13.830591 -0.068772107 -0.16910185 0.065006186 -0.10222066 -13.830591 0 1069900 -13.830591 -13.830591 -0.061919736 -0.11796926 0.014690337 -0.082480285 -13.830591 0 1070000 -13.830591 -13.830591 0.0052279436 0.0022321987 0.014310353 -0.00085872131 -13.830591 0 1070100 -13.830591 -13.830591 -8.3567185e-05 -5.3503434e-06 -0.00038881672 0.00014346551 -13.830591 0 1070200 -13.830591 -13.830591 4.3902341e-05 -5.8011162e-06 0.00051192228 -0.00037441414 -13.830591 0 1070300 -13.830591 -13.830591 5.679571e-08 -4.7822843e-07 1.0334992e-07 5.4526564e-07 -13.830591 0 1070305 -13.830591 -13.830591 5.5219138e-07 -2.0491385e-06 5.4577052e-06 -1.7519925e-06 -13.830591 0 Loop time of 22.2007 on 1 procs for 715 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8305619981 -13.8305908732 -13.8305908732 Force two-norm initial, final = 0.0524945 3.2825e-08 Force max component initial, final = 0.0359672 1.76248e-08 Final line search alpha, max atom move = 0.5 8.81241e-09 Iterations, force evaluations = 715 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.535 | 21.535 | 21.535 | 0.0 | 97.00 Neigh | 0.01274 | 0.01274 | 0.01274 | 0.0 | 0.06 Comm | 0.17233 | 0.17233 | 0.17233 | 0.0 | 0.78 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.0018866 | 0.0018866 | 0.0018866 | 0.0 | 0.01 Other | | 0.4787 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137742 ave 137742 max 137742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137742 Ave neighs/atom = 1187.43 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 : 1070305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070305 -13.828761 -13.828761 2.7446084 -10.96018 11.619699 7.5743055 -13.828761 0 1070400 -13.828802 -13.828802 -0.0064605601 0.11926978 0.22100985 -0.35966131 -13.828802 0 1070500 -13.828803 -13.828803 0.022888084 0.13074363 0.11124336 -0.17332274 -13.828803 0 1070600 -13.828804 -13.828804 0.030686117 0.12401222 0.0606842 -0.092638064 -13.828804 0 1070700 -13.828804 -13.828804 -0.025285256 0.022022047 -0.10057336 0.002695544 -13.828804 0 1070800 -13.828804 -13.828804 -0.0086241346 -0.0043277692 -0.0078482024 -0.013696432 -13.828804 0 1070900 -13.828804 -13.828804 -0.005013119 -0.0047226717 -0.0036935173 -0.0066231682 -13.828804 0 1071000 -13.828804 -13.828804 5.4815234e-05 0.00030890105 -0.0006879807 0.00054352535 -13.828804 0 1071068 -13.828804 -13.828804 1.5823023e-06 -0.00016723917 -6.8164889e-06 0.00017880256 -13.828804 0 Loop time of 24.456 on 1 procs for 763 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 = -13.828760819 -13.8288042135 -13.8288042135 Force two-norm initial, final = 0.057348 8.01185e-07 Force max component initial, final = 0.0375335 5.77544e-07 Final line search alpha, max atom move = 1 5.77544e-07 Iterations, force evaluations = 763 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.833 | 23.833 | 23.833 | 0.0 | 97.45 Neigh | 0.031578 | 0.031578 | 0.031578 | 0.0 | 0.13 Comm | 0.18015 | 0.18015 | 0.18015 | 0.0 | 0.74 Output | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.00 Modify | 0.0020456 | 0.0020456 | 0.0020456 | 0.0 | 0.01 Other | | 0.4085 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137734 ave 137734 max 137734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137734 Ave neighs/atom = 1187.36 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071068 -13.824747 -13.824747 6.1669236 -9.9123391 11.753758 16.659352 -13.824747 0 1071100 -13.8249 -13.8249 0.025936402 -0.31313038 0.16463845 0.22630113 -13.8249 0 1071200 -13.824913 -13.824913 0.29578542 0.1448023 0.58029393 0.16226002 -13.824913 0 1071300 -13.824914 -13.824914 0.081670786 0.15980926 0.18951735 -0.10431426 -13.824914 0 1071400 -13.824914 -13.824914 -0.03810858 0.040545007 0.045564575 -0.20043532 -13.824914 0 1071500 -13.824915 -13.824915 0.00074178904 -0.011453094 0.0043660307 0.0093124301 -13.824915 0 1071600 -13.824915 -13.824915 3.192998e-05 -4.1387379e-05 4.6556935e-05 9.0620382e-05 -13.824915 0 1071700 -13.824915 -13.824915 1.5854876e-05 -7.8420016e-07 -0.00020718363 0.00025553246 -13.824915 0 1071784 -13.824915 -13.824915 -7.9417554e-09 1.7511815e-07 -1.6748952e-07 -3.1453905e-08 -13.824915 0 Loop time of 21.1757 on 1 procs for 716 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8247469473 -13.8249148064 -13.8249148064 Force two-norm initial, final = 0.0741516 4.43089e-09 Force max component initial, final = 0.0538167 8.21154e-10 Final line search alpha, max atom move = 0.5 4.10577e-10 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.591 | 20.591 | 20.591 | 0.0 | 97.24 Neigh | 0.057632 | 0.057632 | 0.057632 | 0.0 | 0.27 Comm | 0.20415 | 0.20415 | 0.20415 | 0.0 | 0.96 Output | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.00 Modify | 0.0019042 | 0.0019042 | 0.0019042 | 0.0 | 0.01 Other | | 0.3206 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137694 ave 137694 max 137694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137694 Ave neighs/atom = 1187.02 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 : 1071784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071784 -13.819855 -13.819855 7.7618737 -8.4234476 10.828707 20.880361 -13.819855 0 1071800 -13.820061 -13.820061 -4.1681262 -0.23966839 -2.7258761 -9.5388342 -13.820061 0 1071900 -13.820106 -13.820106 -0.0085114977 0.0036809542 -0.018211427 -0.01100402 -13.820106 0 1072000 -13.820107 -13.820107 0.028072325 -0.032310683 0.15361044 -0.037082782 -13.820107 0 1072100 -13.820107 -13.820107 -0.0076980365 0.046801926 -0.052317137 -0.017578899 -13.820107 0 1072200 -13.820107 -13.820107 0.0014961015 0.00039868737 0.0027197176 0.0013698996 -13.820107 0 1072300 -13.820107 -13.820107 0.0001789092 0.00010841379 0.00023049338 0.00019782043 -13.820107 0 1072375 -13.820107 -13.820107 -7.6908626e-05 -4.7986933e-05 -0.00011503551 -6.770343e-05 -13.820107 0 Loop time of 17.0257 on 1 procs for 591 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8198554852 -13.8201066318 -13.8201066318 Force two-norm initial, final = 0.0820133 5.943e-07 Force max component initial, final = 0.0674644 3.71715e-07 Final line search alpha, max atom move = 1 3.71715e-07 Iterations, force evaluations = 591 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.522 | 16.522 | 16.522 | 0.0 | 97.04 Neigh | 0.054338 | 0.054338 | 0.054338 | 0.0 | 0.32 Comm | 0.17587 | 0.17587 | 0.17587 | 0.0 | 1.03 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.0015433 | 0.0015433 | 0.0015433 | 0.0 | 0.01 Other | | 0.2721 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137662 ave 137662 max 137662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137662 Ave neighs/atom = 1186.74 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 : 1072375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072375 -13.815037 -13.815037 7.829993 -6.8631322 9.2637444 21.089367 -13.815037 0 1072400 -13.815258 -13.815258 0.74434364 -0.71860663 2.5815059 0.37013164 -13.815258 0 1072500 -13.815288 -13.815288 0.003304919 -0.02533223 -0.047504567 0.082751554 -13.815288 0 1072600 -13.815288 -13.815288 -0.077428282 -0.087473039 -0.079047475 -0.065764332 -13.815288 0 1072700 -13.815288 -13.815288 0.017647106 -0.035615156 0.030181773 0.058374699 -13.815288 0 1072800 -13.815288 -13.815288 -0.019508386 -0.018165515 -0.026273235 -0.014086409 -13.815288 0 1072900 -13.815288 -13.815288 -3.7559987e-05 -0.00022100718 -0.00024023232 0.00034855954 -13.815288 0 1073000 -13.815288 -13.815288 3.7209014e-07 8.6676328e-07 5.2155844e-07 -2.720513e-07 -13.815288 0 1073081 -13.815288 -13.815288 -3.5484179e-10 -8.131002e-13 -9.2563572e-10 -1.3807655e-10 -13.815288 0 Loop time of 23.0411 on 1 procs for 706 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8150373514 -13.8152883282 -13.8152883282 Force two-norm initial, final = 0.0790243 1.04034e-10 Force max component initial, final = 0.0681552 2.35276e-11 Final line search alpha, max atom move = 0.5 1.17638e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.172 | 22.172 | 22.172 | 0.0 | 96.23 Neigh | 0.091992 | 0.091992 | 0.091992 | 0.0 | 0.40 Comm | 0.1998 | 0.1998 | 0.1998 | 0.0 | 0.87 Output | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.00 Modify | 0.016784 | 0.016784 | 0.016784 | 0.0 | 0.07 Other | | 0.56 | | | 2.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137511 ave 137511 max 137511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137511 Ave neighs/atom = 1185.44 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 : 1073081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073081 -13.810852 -13.810852 6.9651839 -5.2338702 7.4034575 18.725964 -13.810852 0 1073100 -13.811018 -13.811018 0.89315283 -0.096671721 1.683298 1.0928322 -13.811018 0 1073200 -13.811044 -13.811044 0.16210724 0.58000771 -0.24550459 0.15181861 -13.811044 0 1073300 -13.811046 -13.811046 -0.0094880612 -0.018857557 0.12429779 -0.13390441 -13.811046 0 1073400 -13.811046 -13.811046 0.087461731 -0.021815506 -0.03223659 0.31643729 -13.811046 0 1073500 -13.811047 -13.811047 -0.00032622578 -0.0012706885 -0.00070280529 0.0009948164 -13.811047 0 1073600 -13.811047 -13.811047 -0.00044142522 -0.00046083389 -0.00043927649 -0.0004241653 -13.811047 0 1073662 -13.811047 -13.811047 -4.7759912e-05 -4.7177884e-05 -9.6815022e-05 7.1316851e-07 -13.811047 0 Loop time of 16.4205 on 1 procs for 581 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8108519671 -13.8110469078 -13.8110469078 Force two-norm initial, final = 0.0684543 4.84626e-07 Force max component initial, final = 0.0605314 3.13003e-07 Final line search alpha, max atom move = 1 3.13003e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.955 | 15.955 | 15.955 | 0.0 | 97.16 Neigh | 0.09861 | 0.09861 | 0.09861 | 0.0 | 0.60 Comm | 0.107 | 0.107 | 0.107 | 0.0 | 0.65 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.0012326 | 0.0012326 | 0.0012326 | 0.0 | 0.01 Other | | 0.2585 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137335 ave 137335 max 137335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137335 Ave neighs/atom = 1183.92 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 : 1073662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073662 -13.807604 -13.807604 5.471792 -3.7043744 5.4562184 14.663532 -13.807604 0 1073700 -13.807717 -13.807717 -0.17708436 -0.71805174 -0.26101384 0.4478125 -13.807717 0 1073800 -13.807722 -13.807722 -0.38616587 -0.33400373 -0.42059484 -0.40389903 -13.807722 0 1073900 -13.807724 -13.807724 -0.11660685 -0.28646823 -0.11335758 0.050005267 -13.807724 0 1074000 -13.807724 -13.807724 -0.0637914 -0.080777136 -0.09349391 -0.017103154 -13.807724 0 1074100 -13.807724 -13.807724 -0.0041536555 -0.011321676 0.0027769075 -0.0039161984 -13.807724 0 1074200 -13.807724 -13.807724 -0.00024874177 -0.00051910771 -0.00041690528 0.00018978767 -13.807724 0 1074300 -13.807724 -13.807724 -5.4978761e-05 8.0440615e-07 -4.0184741e-05 -0.00012555595 -13.807724 0 1074400 -13.807724 -13.807724 -1.0223946e-06 -5.3738693e-06 2.9216679e-06 -6.1498236e-07 -13.807724 0 1074500 -13.807724 -13.807724 -1.0955845e-07 -3.0530904e-07 3.4377302e-09 -2.6804048e-08 -13.807724 0 1074600 -13.807724 -13.807724 -4.190088e-09 -2.698302e-09 -5.479406e-09 -4.3925561e-09 -13.807724 0 1074632 -13.807724 -13.807724 -3.138349e-09 -7.92923e-09 4.1695936e-09 -5.6554105e-09 -13.807724 0 Loop time of 29.5659 on 1 procs for 970 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8076041864 -13.807723996 -13.807723996 Force two-norm initial, final = 0.0529265 3.4321e-11 Force max component initial, final = 0.0474098 2.56425e-11 Final line search alpha, max atom move = 1 2.56425e-11 Iterations, force evaluations = 970 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.915 | 28.915 | 28.915 | 0.0 | 97.80 Neigh | 0.025075 | 0.025075 | 0.025075 | 0.0 | 0.08 Comm | 0.18074 | 0.18074 | 0.18074 | 0.0 | 0.61 Output | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.00 Modify | 0.0021634 | 0.0021634 | 0.0021634 | 0.0 | 0.01 Other | | 0.4424 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137279 ave 137279 max 137279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137279 Ave neighs/atom = 1183.44 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 : 1074632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074632 -13.805446 -13.805446 3.602059 -2.4163869 3.4766008 9.745963 -13.805446 0 1074700 -13.805496 -13.805496 -0.063357718 0.39363985 0.11537902 -0.69909203 -13.805496 0 1074800 -13.805499 -13.805499 -0.021432278 -0.1395571 0.21735766 -0.1420974 -13.805499 0 1074900 -13.805499 -13.805499 0.028481104 -0.082842848 0.10017586 0.068110295 -13.805499 0 1075000 -13.8055 -13.8055 -0.0063369727 0.0020423133 -0.03743739 0.016384159 -13.8055 0 1075100 -13.8055 -13.8055 -0.003167534 0.00041582576 -0.0021311786 -0.007787249 -13.8055 0 1075200 -13.8055 -13.8055 -0.00081854402 -0.0041062092 0.0020212951 -0.00037071792 -13.8055 0 1075300 -13.8055 -13.8055 -0.00054906063 -0.0022493594 -0.0030397069 0.0036418844 -13.8055 0 1075400 -13.8055 -13.8055 -1.2003662e-05 -0.00016161879 0.00020066565 -7.505785e-05 -13.8055 0 1075500 -13.8055 -13.8055 -6.2031146e-05 1.3229013e-05 -9.1578e-05 -0.00010774445 -13.8055 0 1075600 -13.8055 -13.8055 -4.0380815e-06 -1.6250667e-06 -5.8851883e-06 -4.6039895e-06 -13.8055 0 1075700 -13.8055 -13.8055 -6.5217426e-07 -3.2498648e-07 -9.5505992e-07 -6.7647638e-07 -13.8055 0 1075800 -13.8055 -13.8055 -2.0355746e-08 -2.0618618e-07 1.1100819e-07 3.4110748e-08 -13.8055 0 1075900 -13.8055 -13.8055 -8.9338672e-11 -1.5066948e-10 1.2926366e-10 -2.466102e-10 -13.8055 0 1075974 -13.8055 -13.8055 1.3044344e-11 -4.7515788e-12 1.3587407e-10 -9.1989458e-11 -13.8055 0 Loop time of 36.5583 on 1 procs for 1342 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8054459755 -13.805499599 -13.805499599 Force two-norm initial, final = 0.034989 5.77204e-13 Force max component initial, final = 0.0315158 4.39423e-13 Final line search alpha, max atom move = 1 4.39423e-13 Iterations, force evaluations = 1342 2680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.729 | 35.729 | 35.729 | 0.0 | 97.73 Neigh | 0.031261 | 0.031261 | 0.031261 | 0.0 | 0.09 Comm | 0.16696 | 0.16696 | 0.16696 | 0.0 | 0.46 Output | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.00 Modify | 0.0028789 | 0.0028789 | 0.0028789 | 0.0 | 0.01 Other | | 0.6277 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137303 ave 137303 max 137303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137303 Ave neighs/atom = 1183.65 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 : 1075974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075974 -13.804451 -13.804451 1.708903 -1.0388971 1.6092573 4.5563488 -13.804451 0 1076000 -13.804462 -13.804462 0.3460937 0.54446487 0.80674409 -0.31292785 -13.804462 0 1076100 -13.804463 -13.804463 -0.027006104 -0.20881659 0.10547658 0.022321701 -13.804463 0 1076200 -13.804463 -13.804463 0.013986437 0.044542107 0.043189731 -0.045772526 -13.804463 0 1076300 -13.804463 -13.804463 -0.0065045658 0.0049956041 -0.024905463 0.00039616176 -13.804463 0 1076400 -13.804463 -13.804463 -0.00081900861 -0.00011636297 -0.001070321 -0.0012703419 -13.804463 0 1076500 -13.804463 -13.804463 0.0010189087 0.0034317084 0.00013648581 -0.00051146799 -13.804463 0 1076600 -13.804463 -13.804463 5.3052408e-05 5.0704997e-05 2.3931166e-05 8.4521061e-05 -13.804463 0 1076700 -13.804463 -13.804463 -2.3626646e-07 -1.6919357e-06 5.5285851e-07 4.3027785e-07 -13.804463 0 1076791 -13.804463 -13.804463 4.1827257e-09 1.1912953e-08 2.5414596e-09 -1.9062361e-09 -13.804463 0 Loop time of 21.8536 on 1 procs for 817 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8044510546 -13.8044627373 -13.8044627373 Force two-norm initial, final = 0.0162736 5.73803e-11 Force max component initial, final = 0.0147357 3.85304e-11 Final line search alpha, max atom move = 0.5 1.92652e-11 Iterations, force evaluations = 817 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.271 | 21.271 | 21.271 | 0.0 | 97.33 Neigh | 0.042107 | 0.042107 | 0.042107 | 0.0 | 0.19 Comm | 0.16278 | 0.16278 | 0.16278 | 0.0 | 0.74 Output | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.00 Modify | 0.0017419 | 0.0017419 | 0.0017419 | 0.0 | 0.01 Other | | 0.3759 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137375 ave 137375 max 137375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137375 Ave neighs/atom = 1184.27 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076791 -13.804645 -13.804645 -0.28775348 0.18770924 -0.25971783 -0.79125184 -13.804645 0 1076800 -13.804646 -13.804646 0.0069809823 -0.0089285656 -0.056815624 0.086687137 -13.804646 0 1076900 -13.804646 -13.804646 -0.0011842792 -0.01225008 -0.0038195809 0.012516823 -13.804646 0 1077000 -13.804646 -13.804646 0.00013335267 0.0056634776 -0.00068768408 -0.0045757356 -13.804646 0 1077100 -13.804646 -13.804646 0.0021226739 -0.0010188569 0.0011649789 0.0062218998 -13.804646 0 1077200 -13.804646 -13.804646 -0.00077389384 0.0030420836 -0.001817902 -0.0035458632 -13.804646 0 1077300 -13.804646 -13.804646 -1.3577219e-06 -1.1169317e-05 3.597918e-07 6.7363597e-06 -13.804646 0 1077400 -13.804646 -13.804646 1.2010573e-08 1.8015683e-07 -1.1721837e-07 -2.6906741e-08 -13.804646 0 1077500 -13.804646 -13.804646 4.6425878e-10 8.9152995e-09 5.0950535e-10 -8.0320285e-09 -13.804646 0 1077507 -13.804646 -13.804646 3.5364912e-10 9.1975953e-10 6.7097969e-10 -5.2979186e-10 -13.804646 0 Loop time of 19.3345 on 1 procs for 716 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8046452292 -13.8046455792 -13.8046455792 Force two-norm initial, final = 0.00280937 1.76284e-11 Force max component initial, final = 0.00255913 3.94946e-12 Final line search alpha, max atom move = 0.5 1.97473e-12 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.95 | 18.95 | 18.95 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13403 | 0.13403 | 0.13403 | 0.0 | 0.69 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.00 Modify | 0.001601 | 0.001601 | 0.001601 | 0.0 | 0.01 Other | | 0.2485 | | | 1.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137349 ave 137349 max 137349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137349 Ave neighs/atom = 1184.04 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077507 -13.806022 -13.806022 -2.1791634 1.4169863 -2.0483464 -5.90613 -13.806022 0 1077600 -13.806043 -13.806043 0.021532836 -0.056606449 0.14828714 -0.02708218 -13.806043 0 1077700 -13.806043 -13.806043 0.0017984637 -0.0044901711 0.0066557429 0.0032298195 -13.806043 0 1077800 -13.806043 -13.806043 0.0022752541 0.0054586659 -0.003344827 0.0047119236 -13.806043 0 1077860 -13.806043 -13.806043 -1.4735721e-05 -4.8313727e-05 2.1912081e-05 -1.7805518e-05 -13.806043 0 Loop time of 9.87762 on 1 procs for 353 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.806022386 -13.8060429652 -13.8060429652 Force two-norm initial, final = 0.0211099 3.05268e-07 Force max component initial, final = 0.0191019 1.56244e-07 Final line search alpha, max atom move = 0.5 7.81221e-08 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6967 | 9.6967 | 9.6967 | 0.0 | 98.17 Neigh | 0.017853 | 0.017853 | 0.017853 | 0.0 | 0.18 Comm | 0.049614 | 0.049614 | 0.049614 | 0.0 | 0.50 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.01 Other | | 0.1125 | | | 1.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137301 ave 137301 max 137301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137301 Ave neighs/atom = 1183.63 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077860 -13.808541 -13.808541 -3.8753735 2.7716012 -3.7710813 -10.626641 -13.808541 0 1077900 -13.808606 -13.808606 0.44090663 0.53798362 0.50165812 0.28307816 -13.808606 0 1078000 -13.808609 -13.808609 0.077707581 0.057187478 0.15283719 0.02309807 -13.808609 0 1078100 -13.808609 -13.808609 0.014721939 0.010532615 0.0043541556 0.029279046 -13.808609 0 1078200 -13.808609 -13.808609 0.0051158138 -0.0070286696 -0.019254394 0.041630505 -13.808609 0 1078285 -13.808609 -13.808609 0.00075860209 -8.2878249e-05 0.0010318261 0.0013268584 -13.808609 0 Loop time of 11.3965 on 1 procs for 425 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 = -13.8085409302 -13.8086093226 -13.8086093226 Force two-norm initial, final = 0.038239 6.63923e-06 Force max component initial, final = 0.0343667 4.29117e-06 Final line search alpha, max atom move = 1 4.29117e-06 Iterations, force evaluations = 425 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.127 | 11.127 | 11.127 | 0.0 | 97.64 Neigh | 0.022327 | 0.022327 | 0.022327 | 0.0 | 0.20 Comm | 0.054237 | 0.054237 | 0.054237 | 0.0 | 0.48 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.01 Other | | 0.1918 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137325 ave 137325 max 137325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137325 Ave neighs/atom = 1183.84 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 : 1078285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078285 -13.8121 -13.8121 -5.492046 3.9058395 -5.5190071 -14.86297 -13.8121 0 1078300 -13.812211 -13.812211 0.19960816 1.3044979 -0.94699558 0.2413222 -13.812211 0 1078400 -13.812235 -13.812235 0.047936271 0.03116515 0.18900956 -0.076365893 -13.812235 0 1078500 -13.812235 -13.812235 -0.0011736134 0.004692043 0.0069845798 -0.015197463 -13.812235 0 1078600 -13.812235 -13.812235 -0.039324334 -0.0040185375 -0.064267575 -0.049686891 -13.812235 0 1078700 -13.812235 -13.812235 -0.0005543546 -0.00039336524 -0.0011602543 -0.0001094443 -13.812235 0 1078800 -13.812235 -13.812235 -0.00040855516 -0.00010764085 0.00065664996 -0.0017746746 -13.812235 0 1078900 -13.812235 -13.812235 3.9115021e-06 5.2225375e-06 4.607499e-06 1.9044697e-06 -13.812235 0 1079000 -13.812235 -13.812235 -2.7140495e-07 -9.0970237e-08 -2.0028863e-08 -7.0321574e-07 -13.812235 0 1079100 -13.812235 -13.812235 -7.1474495e-07 -6.0953408e-07 -6.4708569e-07 -8.8761508e-07 -13.812235 0 1079200 -13.812235 -13.812235 2.296338e-07 2.5405052e-07 2.6251291e-07 1.7233797e-07 -13.812235 0 1079300 -13.812235 -13.812235 -3.7093492e-08 -5.1968215e-08 -5.2531487e-08 -6.7807744e-09 -13.812235 0 1079340 -13.812235 -13.812235 1.2348587e-09 -5.5913536e-09 -4.5121841e-09 1.3808114e-08 -13.812235 0 Loop time of 29.2067 on 1 procs for 1055 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8121002157 -13.8122353946 -13.8122353946 Force two-norm initial, final = 0.0537514 6.11936e-11 Force max component initial, final = 0.0480608 4.46512e-11 Final line search alpha, max atom move = 0.5 2.23256e-11 Iterations, force evaluations = 1055 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.468 | 28.468 | 28.468 | 0.0 | 97.47 Neigh | 0.045325 | 0.045325 | 0.045325 | 0.0 | 0.16 Comm | 0.17049 | 0.17049 | 0.17049 | 0.0 | 0.58 Output | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.00 Modify | 0.0023358 | 0.0023358 | 0.0023358 | 0.0 | 0.01 Other | | 0.5202 | | | 1.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137341 ave 137341 max 137341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137341 Ave neighs/atom = 1183.97 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079340 -13.816497 -13.816497 -6.6912898 5.1769066 -7.1971506 -18.053625 -13.816497 0 1079400 -13.816694 -13.816694 0.036162645 1.1384897 -0.82827855 -0.20172317 -13.816694 0 1079500 -13.816699 -13.816699 0.045307576 0.19680652 -0.013204376 -0.047679416 -13.816699 0 1079600 -13.8167 -13.8167 -0.045276615 -0.070039904 -0.031850647 -0.033939294 -13.8167 0 1079700 -13.8167 -13.8167 0.047769689 0.049770209 0.048362799 0.045176059 -13.8167 0 1079800 -13.8167 -13.8167 7.6542788e-05 0.0011344196 -0.00018954629 -0.00071524496 -13.8167 0 1079900 -13.8167 -13.8167 -0.0003301777 -0.00026381484 -0.00062049646 -0.00010622179 -13.8167 0 1080000 -13.8167 -13.8167 9.6798006e-06 1.5005057e-05 1.0418087e-06 1.2992536e-05 -13.8167 0 1080100 -13.8167 -13.8167 3.7880521e-08 4.9936581e-07 -6.1428574e-07 2.285615e-07 -13.8167 0 1080200 -13.8167 -13.8167 -1.6809527e-07 3.5351953e-07 -5.5239765e-07 -3.054077e-07 -13.8167 0 1080300 -13.8167 -13.8167 -4.2425965e-08 -6.415676e-08 -1.5735921e-08 -4.7385213e-08 -13.8167 0 1080392 -13.8167 -13.8167 -5.7184489e-10 -2.6282166e-09 -2.0371148e-10 1.1163935e-09 -13.8167 0 Loop time of 26.8521 on 1 procs for 1052 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 = -13.8164969724 -13.8166996214 -13.8166996214 Force two-norm initial, final = 0.0661719 1.1247e-11 Force max component initial, final = 0.0583675 8.49427e-12 Final line search alpha, max atom move = 1 8.49427e-12 Iterations, force evaluations = 1052 2099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.169 | 26.169 | 26.169 | 0.0 | 97.46 Neigh | 0.082071 | 0.082071 | 0.082071 | 0.0 | 0.31 Comm | 0.16646 | 0.16646 | 0.16646 | 0.0 | 0.62 Output | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.00 Modify | 0.0023539 | 0.0023539 | 0.0023539 | 0.0 | 0.01 Other | | 0.4317 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137389 ave 137389 max 137389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137389 Ave neighs/atom = 1184.39 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 : 1080392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080392 -13.821356 -13.821356 -7.2163724 6.6371732 -8.7540048 -19.532286 -13.821356 0 1080400 -13.821517 -13.821517 1.1577243 0.39298129 1.087118 1.9930737 -13.821517 0 1080500 -13.821599 -13.821599 -0.39121211 -0.47385188 -0.64979858 -0.049985875 -13.821599 0 1080600 -13.821599 -13.821599 0.0024327409 -0.0035282736 -0.0022011179 0.013027614 -13.821599 0 1080700 -13.821599 -13.821599 0.0039279326 0.0039673888 0.006173378 0.0016430311 -13.821599 0 1080745 -13.821599 -13.821599 -7.2774683e-05 -0.00012009669 -0.00015199407 5.376671e-05 -13.821599 0 Loop time of 7.66751 on 1 procs for 353 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8213562216 -13.8215988479 -13.8215988479 Force two-norm initial, final = 0.0736583 2.17015e-06 Force max component initial, final = 0.063134 5.28657e-07 Final line search alpha, max atom move = 0.5 2.64329e-07 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4536 | 7.4536 | 7.4536 | 0.0 | 97.21 Neigh | 0.065078 | 0.065078 | 0.065078 | 0.0 | 0.85 Comm | 0.045693 | 0.045693 | 0.045693 | 0.0 | 0.60 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.01 Other | | 0.1022 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137512 ave 137512 max 137512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137512 Ave neighs/atom = 1185.45 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 : 1080745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080745 -13.826035 -13.826035 -6.8306382 8.0452534 -10.108741 -18.428427 -13.826035 0 1080800 -13.826251 -13.826251 1.4917358 3.163919 0.76959927 0.54168905 -13.826251 0 1080900 -13.826256 -13.826256 0.024893159 0.044766119 -0.011180899 0.041094258 -13.826256 0 1081000 -13.826256 -13.826256 -0.019514211 0.0067410931 -0.047503756 -0.01777997 -13.826256 0 1081100 -13.826256 -13.826256 0.034211635 0.020554335 0.050315741 0.031764829 -13.826256 0 1081200 -13.826256 -13.826256 -0.00037836988 -0.0011729384 -0.0018498694 0.0018876982 -13.826256 0 1081300 -13.826256 -13.826256 0.0038878679 0.0061681234 0.0082182212 -0.0027227407 -13.826256 0 1081400 -13.826256 -13.826256 -0.00025653821 -0.00024985527 -0.00022288073 -0.00029687863 -13.826256 0 1081451 -13.826256 -13.826256 -1.5170917e-08 -5.6894509e-06 5.9622089e-06 -3.1827073e-07 -13.826256 0 Loop time of 18.5048 on 1 procs for 706 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8260350049 -13.8262563598 -13.8262563598 Force two-norm initial, final = 0.0738334 7.30606e-08 Force max component initial, final = 0.059552 1.92656e-08 Final line search alpha, max atom move = 0.5 9.63282e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.129 | 18.129 | 18.129 | 0.0 | 97.97 Neigh | 0.022224 | 0.022224 | 0.022224 | 0.0 | 0.12 Comm | 0.090602 | 0.090602 | 0.090602 | 0.0 | 0.49 Output | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.00 Modify | 0.0017273 | 0.0017273 | 0.0017273 | 0.0 | 0.01 Other | | 0.2605 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137496 ave 137496 max 137496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137496 Ave neighs/atom = 1185.31 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 : 1081451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081451 -13.829543 -13.829543 -5.0469361 9.5550668 -11.005044 -13.690832 -13.829543 0 1081500 -13.829665 -13.829665 -0.085802349 0.26778118 0.37490461 -0.90009284 -13.829665 0 1081600 -13.829669 -13.829669 0.075669927 -0.0061081595 0.088416827 0.14470111 -13.829669 0 1081700 -13.829669 -13.829669 -0.011086608 -0.037821516 -0.0097930043 0.014354695 -13.829669 0 1081800 -13.829669 -13.829669 0.0080601942 -0.0027328565 0.016258448 0.010654991 -13.829669 0 1081900 -13.829669 -13.829669 -0.00072664354 -0.0010453853 -0.00099598748 -0.00013855784 -13.829669 0 1082000 -13.829669 -13.829669 -0.00051594256 -0.0016608501 -0.0016260794 0.0017391019 -13.829669 0 1082100 -13.829669 -13.829669 1.8053802e-05 -0.00050510484 -0.00057401934 0.0011332856 -13.829669 0 1082159 -13.829669 -13.829669 3.5319364e-05 3.5263515e-05 3.5570577e-05 3.5124e-05 -13.829669 0 Loop time of 19.2889 on 1 procs for 708 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8295434255 -13.8296685595 -13.8296685595 Force two-norm initial, final = 0.0652909 2.70837e-07 Force max component initial, final = 0.0442326 1.14927e-07 Final line search alpha, max atom move = 0.5 5.74637e-08 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.84 | 18.84 | 18.84 | 0.0 | 97.67 Neigh | 0.044226 | 0.044226 | 0.044226 | 0.0 | 0.23 Comm | 0.11765 | 0.11765 | 0.11765 | 0.0 | 0.61 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.0015621 | 0.0015621 | 0.0015621 | 0.0 | 0.01 Other | | 0.2849 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137616 ave 137616 max 137616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137616 Ave neighs/atom = 1186.34 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 : 1082159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082159 -13.830597 -13.830597 -1.3619004 10.905423 -11.095706 -3.8954181 -13.830597 0 1082200 -13.830615 -13.830615 -0.098811639 -0.17354609 -0.178868 0.055979169 -13.830615 0 1082300 -13.830615 -13.830615 -6.0463845e-05 0.0041251622 -0.0056285185 0.0013219647 -13.830615 0 1082400 -13.830615 -13.830615 -5.4502293e-05 -7.056389e-06 -3.6721391e-05 -0.0001197291 -13.830615 0 1082500 -13.830615 -13.830615 -1.9309696e-05 -4.0965008e-06 -8.2477323e-06 -4.5584855e-05 -13.830615 0 1082524 -13.830615 -13.830615 -1.4647681e-08 -3.0863783e-07 -8.5609986e-08 3.5030478e-07 -13.830615 0 Loop time of 8.42886 on 1 procs for 365 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8305965894 -13.830615209 -13.830615209 Force two-norm initial, final = 0.0518793 1.89979e-08 Force max component initial, final = 0.0358426 4.12075e-09 Final line search alpha, max atom move = 0.5 2.06038e-09 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2205 | 8.2205 | 8.2205 | 0.0 | 97.53 Neigh | 0.020873 | 0.020873 | 0.020873 | 0.0 | 0.25 Comm | 0.040476 | 0.040476 | 0.040476 | 0.0 | 0.48 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.01 Other | | 0.1463 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137569 ave 137569 max 137569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137569 Ave neighs/atom = 1185.94 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 : 1082524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082524 -13.828006 -13.828006 4.0344212 11.595952 -10.211315 10.718627 -13.828006 0 1082600 -13.82808 -13.82808 -0.21618635 -0.31116726 0.026876008 -0.36426778 -13.82808 0 1082700 -13.828081 -13.828081 0.21231958 0.29444527 0.15623737 0.1862761 -13.828081 0 1082800 -13.828081 -13.828081 -0.031497688 -0.072221186 -0.068708649 0.04643677 -13.828081 0 1082900 -13.828081 -13.828081 -0.0033102844 0.0055756383 -0.0014526018 -0.01405389 -13.828081 0 1083000 -13.828081 -13.828081 0.012097769 0.018297572 0.012403585 0.0055921509 -13.828081 0 1083100 -13.828081 -13.828081 0.00035064385 -0.001415813 -0.00065775183 0.0031254964 -13.828081 0 1083200 -13.828081 -13.828081 -9.5025526e-05 -0.0001116547 -6.9819726e-05 -0.00010360215 -13.828081 0 1083300 -13.828081 -13.828081 -5.3565466e-07 -9.2844927e-06 -2.0184351e-05 2.786188e-05 -13.828081 0 1083400 -13.828081 -13.828081 1.2935444e-06 1.6763902e-06 9.9241694e-07 1.2118262e-06 -13.828081 0 1083500 -13.828081 -13.828081 2.5351649e-08 6.6094066e-08 3.9437329e-08 -2.9476448e-08 -13.828081 0 1083586 -13.828081 -13.828081 -7.7773682e-10 -2.6151441e-10 -1.0499653e-09 -1.0217308e-09 -13.828081 0 Loop time of 23.7917 on 1 procs for 1062 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8280061898 -13.8280808493 -13.8280808493 Force two-norm initial, final = 0.0611934 5.91436e-12 Force max component initial, final = 0.037457 3.39282e-12 Final line search alpha, max atom move = 0.5 1.69641e-12 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.311 | 23.311 | 23.311 | 0.0 | 97.98 Neigh | 0.01075 | 0.01075 | 0.01075 | 0.0 | 0.05 Comm | 0.13619 | 0.13619 | 0.13619 | 0.0 | 0.57 Output | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.00 Modify | 0.0019305 | 0.0019305 | 0.0019305 | 0.0 | 0.01 Other | | 0.331 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137537 ave 137537 max 137537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137537 Ave neighs/atom = 1185.66 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083586 -13.821397 -13.821397 10.155196 11.173347 -8.3998549 27.692097 -13.821397 0 1083600 -13.821744 -13.821744 -0.76223811 -0.63712615 -1.0843367 -0.56525154 -13.821744 0 1083700 -13.821827 -13.821827 0.1414238 -0.09432024 0.55896124 -0.040369596 -13.821827 0 1083800 -13.821829 -13.821829 0.017964688 0.040258723 0.067394547 -0.053759205 -13.821829 0 1083900 -13.821829 -13.821829 0.020852962 0.072157992 0.020481271 -0.030080376 -13.821829 0 1084000 -13.821829 -13.821829 4.7801676e-05 0.00041357857 -0.00019548529 -7.4688251e-05 -13.821829 0 1084100 -13.821829 -13.821829 -1.7095113e-05 7.8109314e-06 -1.5341017e-05 -4.3755254e-05 -13.821829 0 1084200 -13.821829 -13.821829 7.204183e-07 6.8960183e-07 -2.2705715e-07 1.6987102e-06 -13.821829 0 1084292 -13.821829 -13.821829 -3.733273e-09 -6.8298204e-09 -1.4932555e-09 -2.876743e-09 -13.821829 0 Loop time of 18.9413 on 1 procs for 706 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8213968452 -13.8218286963 -13.8218286963 Force two-norm initial, final = 0.102044 4.64536e-10 Force max component initial, final = 0.0894609 1.12863e-10 Final line search alpha, max atom move = 0.5 5.64315e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.408 | 18.408 | 18.408 | 0.0 | 97.18 Neigh | 0.091424 | 0.091424 | 0.091424 | 0.0 | 0.48 Comm | 0.14033 | 0.14033 | 0.14033 | 0.0 | 0.74 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0013237 | 0.0013237 | 0.0013237 | 0.0 | 0.01 Other | | 0.3002 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137518 ave 137518 max 137518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137518 Ave neighs/atom = 1185.5 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 : 1084292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084292 -13.811613 -13.811613 15.501549 9.4410155 -6.1892768 43.252908 -13.811613 0 1084300 -13.812286 -13.812286 -1.7794031 -1.3268926 -1.0300855 -2.9812312 -13.812286 0 1084400 -13.812572 -13.812572 0.10776321 0.84061383 -1.3549721 0.8376479 -13.812572 0 1084500 -13.812592 -13.812592 -0.06544475 -0.24675492 0.074499363 -0.02407869 -13.812592 0 1084600 -13.812592 -13.812592 -0.030418689 -0.023153975 0.008613591 -0.076715682 -13.812592 0 1084700 -13.812593 -13.812593 0.0037378405 0.006881231 0.0072836019 -0.0029513114 -13.812593 0 1084800 -13.812593 -13.812593 0.0017676947 0.0063825798 0.0044931816 -0.0055726772 -13.812593 0 1084900 -13.812593 -13.812593 -0.001976793 -0.0020493845 -0.0017627782 -0.0021182163 -13.812593 0 1085000 -13.812593 -13.812593 -0.00036236605 -0.00035287954 -0.00035774216 -0.00037647645 -13.812593 0 1085018 -13.812593 -13.812593 -7.8629658e-06 -5.6012479e-05 2.4505898e-05 7.9176841e-06 -13.812593 0 Loop time of 18.6759 on 1 procs for 726 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.811612524 -13.8125925516 -13.8125925516 Force two-norm initial, final = 0.147494 3.22689e-07 Force max component initial, final = 0.139771 1.81086e-07 Final line search alpha, max atom move = 0.5 9.05428e-08 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.156 | 18.156 | 18.156 | 0.0 | 97.22 Neigh | 0.10483 | 0.10483 | 0.10483 | 0.0 | 0.56 Comm | 0.12114 | 0.12114 | 0.12114 | 0.0 | 0.65 Output | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.00 Modify | 0.0013602 | 0.0013602 | 0.0013602 | 0.0 | 0.01 Other | | 0.292 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137366 ave 137366 max 137366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137366 Ave neighs/atom = 1184.19 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 : 1085018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085018 -13.800212 -13.800212 18.895557 6.9002287 -4.0664935 53.852935 -13.800212 0 1085100 -13.801622 -13.801622 -0.60609848 -1.5279763 -0.094953514 -0.19536567 -13.801622 0 1085200 -13.801646 -13.801646 0.027018861 0.011583026 0.041375093 0.028098464 -13.801646 0 1085300 -13.80165 -13.80165 0.020710976 0.0055687673 0.026425341 0.030138819 -13.80165 0 1085400 -13.80165 -13.80165 0.009145217 0.0046425144 0.012579318 0.010213819 -13.80165 0 1085469 -13.80165 -13.80165 -1.7682884e-06 1.3438701e-05 -1.8562622e-07 -1.855794e-05 -13.80165 0 Loop time of 10.559 on 1 procs for 451 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8002124826 -13.801650409 -13.801650409 Force two-norm initial, final = 0.179787 4.70748e-07 Force max component initial, final = 0.174103 9.97641e-08 Final line search alpha, max atom move = 0.5 4.9882e-08 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.247 | 10.247 | 10.247 | 0.0 | 97.04 Neigh | 0.11935 | 0.11935 | 0.11935 | 0.0 | 1.13 Comm | 0.05392 | 0.05392 | 0.05392 | 0.0 | 0.51 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.00 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.01 Other | | 0.1382 | | | 1.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137148 ave 137148 max 137148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137148 Ave neighs/atom = 1182.31 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 : 1085469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085469 -13.788597 -13.788597 20.120703 4.1558437 -2.3983818 58.604646 -13.788597 0 1085500 -13.790079 -13.790079 -3.0806772 -5.7323514 -1.0095348 -2.5001455 -13.790079 0 1085600 -13.790218 -13.790218 -0.037861174 0.14801285 -1.5721022 1.3105059 -13.790218 0 1085700 -13.790227 -13.790227 0.16114132 0.29527628 -0.31459754 0.50274523 -13.790227 0 1085800 -13.790229 -13.790229 0.046171418 -0.019189167 0.34071097 -0.18300755 -13.790229 0 1085900 -13.790231 -13.790231 -0.037452265 -0.059476791 -0.089880519 0.037000516 -13.790231 0 1086000 -13.790231 -13.790231 -0.01432165 0.00015462612 -0.018848562 -0.024271015 -13.790231 0 1086100 -13.790231 -13.790231 -0.00079834618 0.0013211188 -0.0028457145 -0.00087044285 -13.790231 0 1086200 -13.790231 -13.790231 -1.1328634e-05 -0.0011493402 0.0014250338 -0.00030967947 -13.790231 0 1086300 -13.790231 -13.790231 0.00043833061 0.00082645017 0.00052035576 -3.1814094e-05 -13.790231 0 1086379 -13.790231 -13.790231 2.9350008e-08 1.3634825e-05 -1.1732502e-05 -1.8142729e-06 -13.790231 0 Loop time of 22.3721 on 1 procs for 910 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.78859684 -13.7902312659 -13.7902312659 Force two-norm initial, final = 0.194202 6.80613e-08 Force max component initial, final = 0.18957 4.41371e-08 Final line search alpha, max atom move = 1 4.41371e-08 Iterations, force evaluations = 910 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.797 | 21.797 | 21.797 | 0.0 | 97.43 Neigh | 0.088295 | 0.088295 | 0.088295 | 0.0 | 0.39 Comm | 0.13447 | 0.13447 | 0.13447 | 0.0 | 0.60 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.00 Modify | 0.0016825 | 0.0016825 | 0.0016825 | 0.0 | 0.01 Other | | 0.3499 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137072 ave 137072 max 137072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137072 Ave neighs/atom = 1181.66 Neighbor list builds = 37 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086379 -13.777623 -13.777623 19.651345 1.7586412 -1.2813266 58.476721 -13.777623 0 1086400 -13.779049 -13.779049 -3.5141574 -0.78996252 -1.8333974 -7.9191122 -13.779049 0 1086500 -13.779202 -13.779202 -0.24519215 -0.12994929 0.11045723 -0.71608439 -13.779202 0 1086600 -13.779209 -13.779209 -0.0027620038 0.080698912 -0.16614788 0.077162954 -13.779209 0 1086700 -13.77921 -13.77921 -0.036732766 -0.0185141 -0.039046847 -0.05263735 -13.77921 0 1086800 -13.77921 -13.77921 0.026211539 0.022397893 0.0082739573 0.047962768 -13.77921 0 1086900 -13.77921 -13.77921 0.00031809111 -0.00022306885 -0.002776545 0.0039538872 -13.77921 0 1087000 -13.77921 -13.77921 -0.0010700895 -0.0025928461 -0.0024577443 0.001840322 -13.77921 0 1087100 -13.77921 -13.77921 2.1780163e-05 1.9734835e-05 5.02097e-05 -4.6040459e-06 -13.77921 0 1087200 -13.77921 -13.77921 9.7711214e-07 -8.6066154e-07 1.2080233e-06 2.5839746e-06 -13.77921 0 1087235 -13.77921 -13.77921 -9.5196213e-12 -2.8300193e-10 2.6916677e-10 -1.4723701e-11 -13.77921 0 Loop time of 20.7789 on 1 procs for 856 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.777622787 -13.7792100312 -13.7792100312 Force two-norm initial, final = 0.193269 1.62746e-11 Force max component initial, final = 0.189272 3.68062e-12 Final line search alpha, max atom move = 0.5 1.84031e-12 Iterations, force evaluations = 856 1709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.258 | 20.258 | 20.258 | 0.0 | 97.49 Neigh | 0.11552 | 0.11552 | 0.11552 | 0.0 | 0.56 Comm | 0.12747 | 0.12747 | 0.12747 | 0.0 | 0.61 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.0017426 | 0.0017426 | 0.0017426 | 0.0 | 0.01 Other | | 0.276 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137016 ave 137016 max 137016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137016 Ave neighs/atom = 1181.17 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 : 1087235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087235 -13.767702 -13.767702 18.164824 -0.01395673 -0.59918067 55.10761 -13.767702 0 1087300 -13.769053 -13.769053 0.12948733 -0.22676379 -0.22151009 0.83673586 -13.769053 0 1087400 -13.769093 -13.769093 -0.012134269 -0.020276145 -0.0031364404 -0.01299022 -13.769093 0 1087500 -13.769094 -13.769094 -0.040232315 -0.021787203 -0.1278642 0.028954459 -13.769094 0 1087600 -13.769094 -13.769094 -0.018681248 -0.025496512 -0.017342092 -0.01320514 -13.769094 0 1087700 -13.769094 -13.769094 -0.0045239321 0.0041349585 -0.0077028115 -0.010003943 -13.769094 0 1087800 -13.769094 -13.769094 0.00012625778 0.00030162506 5.1850823e-05 2.5297444e-05 -13.769094 0 1087900 -13.769094 -13.769094 1.8712894e-05 -2.278454e-05 2.0049932e-05 5.887329e-05 -13.769094 0 1087940 -13.769094 -13.769094 -4.9008596e-07 4.3338842e-07 -7.7389298e-06 5.8352835e-06 -13.769094 0 Loop time of 18.0778 on 1 procs for 705 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.76770175 -13.7690937795 -13.7690937795 Force two-norm initial, final = 0.182015 4.77859e-08 Force max component initial, final = 0.178479 2.50779e-08 Final line search alpha, max atom move = 0.5 1.2539e-08 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.587 | 17.587 | 17.587 | 0.0 | 97.29 Neigh | 0.14721 | 0.14721 | 0.14721 | 0.0 | 0.81 Comm | 0.10681 | 0.10681 | 0.10681 | 0.0 | 0.59 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.0013204 | 0.0013204 | 0.0013204 | 0.0 | 0.01 Other | | 0.235 | | | 1.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137008 ave 137008 max 137008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137008 Ave neighs/atom = 1181.1 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 : 1087940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087940 -13.758983 -13.758983 16.16258 -1.1990133 -0.21386271 49.900615 -13.758983 0 1088000 -13.760089 -13.760089 -2.3074283 -4.2743937 -3.0931729 0.44528185 -13.760089 0 1088100 -13.760115 -13.760115 0.35846015 0.3705404 0.13856882 0.56627122 -13.760115 0 1088200 -13.760117 -13.760117 -0.10911057 0.29332927 -0.27640168 -0.34425929 -13.760117 0 1088300 -13.76012 -13.76012 0.10602191 -0.10765275 0.39881986 0.026898618 -13.76012 0 1088400 -13.760121 -13.760121 -0.0050474909 -0.042305621 -0.053745023 0.08090817 -13.760121 0 1088500 -13.760121 -13.760121 -0.00067421416 0.0051170886 0.0058226212 -0.012962352 -13.760121 0 1088600 -13.760121 -13.760121 -0.0039149889 -0.0066761523 -0.0066440094 0.001575195 -13.760121 0 1088700 -13.760121 -13.760121 -0.0013556882 -0.0020735935 -0.00065476349 -0.0013387076 -13.760121 0 1088800 -13.760121 -13.760121 -6.6794987e-06 -6.7852535e-06 1.3218004e-05 -2.6471246e-05 -13.760121 0 1088900 -13.760121 -13.760121 8.9408936e-06 4.4464025e-05 -1.4281952e-05 -3.3593925e-06 -13.760121 0 1088997 -13.760121 -13.760121 -6.0421268e-10 1.7646481e-10 -7.1682217e-10 -1.2722807e-09 -13.760121 0 Loop time of 24.895 on 1 procs for 1057 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7589834031 -13.7601208463 -13.7601208463 Force two-norm initial, final = 0.164855 1.38194e-10 Force max component initial, final = 0.161713 2.68314e-11 Final line search alpha, max atom move = 0.5 1.34157e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.38 | 24.38 | 24.38 | 0.0 | 97.93 Neigh | 0.058827 | 0.058827 | 0.058827 | 0.0 | 0.24 Comm | 0.14029 | 0.14029 | 0.14029 | 0.0 | 0.56 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.00 Modify | 0.0019236 | 0.0019236 | 0.0019236 | 0.0 | 0.01 Other | | 0.3132 | | | 1.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136903 ave 136903 max 136903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136903 Ave neighs/atom = 1180.2 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 : 1088997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088997 -13.761146 -13.761146 -1.6613875 -0.38948948 0.60965229 -5.2043253 -13.761146 0 1089000 -13.761147 -13.761147 0.92855791 0.45796238 -0.95389634 3.2816077 -13.761147 0 1089100 -13.76116 -13.76116 -0.0061877553 -0.077668372 0.31245231 -0.2533472 -13.76116 0 1089200 -13.76116 -13.76116 0.058526436 0.057762184 0.15694034 -0.039123216 -13.76116 0 1089300 -13.76116 -13.76116 -0.0013376966 0.022840571 0.011494574 -0.038348235 -13.76116 0 1089400 -13.76116 -13.76116 0.005777055 0.0012760829 0.013891609 0.0021634735 -13.76116 0 1089500 -13.76116 -13.76116 0.0017048302 0.0037521333 -0.0028555412 0.0042178984 -13.76116 0 1089600 -13.76116 -13.76116 0.0024515575 0.0027323082 0.0041939908 0.00042837343 -13.76116 0 1089700 -13.76116 -13.76116 0.0009096608 0.00064134055 -0.0020973283 0.0041849701 -13.76116 0 1089770 -13.76116 -13.76116 5.3517127e-05 0.00010037693 -7.4311305e-05 0.00013448575 -13.76116 0 Loop time of 18.144 on 1 procs for 773 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7611456006 -13.7611599915 -13.7611599915 Force two-norm initial, final = 0.017347 1.06717e-06 Force max component initial, final = 0.0168751 4.36074e-07 Final line search alpha, max atom move = 0.5 2.18037e-07 Iterations, force evaluations = 773 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.763 | 17.763 | 17.763 | 0.0 | 97.90 Neigh | 0.0046351 | 0.0046351 | 0.0046351 | 0.0 | 0.03 Comm | 0.12051 | 0.12051 | 0.12051 | 0.0 | 0.66 Output | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.00 Modify | 0.0015478 | 0.0015478 | 0.0015478 | 0.0 | 0.01 Other | | 0.2543 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136887 ave 136887 max 136887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136887 Ave neighs/atom = 1180.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089770 -13.752526 -13.752526 13.946325 -1.9408751 0.12640358 43.653447 -13.752526 0 1089800 -13.753333 -13.753333 -1.0037966 -1.4554326 -1.476773 -0.079184291 -13.753333 0 1089900 -13.753379 -13.753379 0.30309744 1.7684553 -0.48726752 -0.37189546 -13.753379 0 1090000 -13.753397 -13.753397 0.2947416 0.44093726 0.30258534 0.1407022 -13.753397 0 1090100 -13.7534 -13.7534 -0.041358902 0.023473343 -0.20918998 0.06163993 -13.7534 0 1090200 -13.753402 -13.753402 0.033286058 0.01851553 0.034382595 0.04696005 -13.753402 0 1090300 -13.753402 -13.753402 -0.0025530159 -0.018649268 0.0032458915 0.0077443285 -13.753402 0 1090400 -13.753402 -13.753402 0.00015988005 -0.016708345 0.018292465 -0.00110448 -13.753402 0 1090500 -13.753402 -13.753402 0.0008325752 0.0011357609 0.00043374932 0.00092821537 -13.753402 0 1090600 -13.753402 -13.753402 9.7384987e-05 0.0009815334 -0.00011847048 -0.00057090795 -13.753402 0 1090700 -13.753402 -13.753402 -4.3480131e-06 -4.49389e-06 -3.9787563e-06 -4.5713929e-06 -13.753402 0 1090800 -13.753402 -13.753402 1.6129101e-07 -2.921192e-06 1.2677435e-06 2.1373215e-06 -13.753402 0 1090827 -13.753402 -13.753402 5.0354861e-10 2.2029481e-09 -1.5114712e-09 8.1916884e-10 -13.753402 0 Loop time of 27.0791 on 1 procs for 1057 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7525262542 -13.7534018588 -13.7534018588 Force two-norm initial, final = 0.14432 4.78578e-10 Force max component initial, final = 0.141538 1.11533e-10 Final line search alpha, max atom move = 0.5 5.57663e-11 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.465 | 26.465 | 26.465 | 0.0 | 97.73 Neigh | 0.054249 | 0.054249 | 0.054249 | 0.0 | 0.20 Comm | 0.15378 | 0.15378 | 0.15378 | 0.0 | 0.57 Output | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.00 Modify | 0.0023217 | 0.0023217 | 0.0023217 | 0.0 | 0.01 Other | | 0.4036 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136791 ave 136791 max 136791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136791 Ave neighs/atom = 1179.23 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 : 1090827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090827 -13.746202 -13.746202 11.814593 -2.1560766 0.20833073 37.391526 -13.746202 0 1090900 -13.74684 -13.74684 0.17740088 0.085093866 0.2771686 0.16994017 -13.74684 0 1091000 -13.746847 -13.746847 0.032162469 -0.036687824 -0.079725382 0.21290061 -13.746847 0 1091100 -13.746847 -13.746847 0.017105196 0.012641183 0.017769566 0.020904839 -13.746847 0 1091200 -13.746847 -13.746847 0.0004029067 -0.0036347169 0.00089674225 0.0039466948 -13.746847 0 1091300 -13.746847 -13.746847 -1.9299058e-05 -0.00074590494 0.00024596455 0.00044204322 -13.746847 0 1091400 -13.746847 -13.746847 -2.0297415e-06 0.00082091838 -0.00016185644 -0.00066515116 -13.746847 0 1091500 -13.746847 -13.746847 0.00014686727 -2.6281723e-05 -0.0006564313 0.0011233148 -13.746847 0 1091533 -13.746847 -13.746847 -2.7310958e-08 -1.974155e-06 2.4749538e-06 -5.8273174e-07 -13.746847 0 Loop time of 17.7834 on 1 procs for 706 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7462017597 -13.7468472926 -13.7468472926 Force two-norm initial, final = 0.123699 2.04465e-07 Force max component initial, final = 0.121296 4.28192e-08 Final line search alpha, max atom move = 0.5 2.14096e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.341 | 17.341 | 17.341 | 0.0 | 97.51 Neigh | 0.083652 | 0.083652 | 0.083652 | 0.0 | 0.47 Comm | 0.11379 | 0.11379 | 0.11379 | 0.0 | 0.64 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.0015743 | 0.0015743 | 0.0015743 | 0.0 | 0.01 Other | | 0.2433 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136911 ave 136911 max 136911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136911 Ave neighs/atom = 1180.27 Neighbor list builds = 31 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 : 1091533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091533 -13.741007 -13.741007 9.7030634 -2.1376662 0.23775343 31.009103 -13.741007 0 1091600 -13.741448 -13.741448 0.53090519 0.79962508 0.2135055 0.579585 -13.741448 0 1091700 -13.741454 -13.741454 -0.21776556 -0.38432941 -0.2674065 -0.0015607661 -13.741454 0 1091800 -13.741454 -13.741454 -0.043462394 0.21278176 -0.16328802 -0.17988093 -13.741454 0 1091900 -13.741455 -13.741455 0.096974208 0.10696418 0.084353357 0.09960509 -13.741455 0 1092000 -13.741455 -13.741455 -0.00039164775 -0.0053887288 0.0046884663 -0.00047468072 -13.741455 0 1092100 -13.741455 -13.741455 -0.00015279216 0.0013865689 -0.001094893 -0.00075005241 -13.741455 0 1092200 -13.741455 -13.741455 -6.0599813e-05 -0.00016186697 -4.939095e-05 2.9458477e-05 -13.741455 0 1092244 -13.741455 -13.741455 1.0453146e-07 -2.8686092e-06 2.5734016e-06 6.0880195e-07 -13.741455 0 Loop time of 17.617 on 1 procs for 711 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7410069246 -13.7414551372 -13.7414551372 Force two-norm initial, final = 0.102662 2.22667e-08 Force max component initial, final = 0.100637 9.31362e-09 Final line search alpha, max atom move = 0.5 4.65681e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.164 | 17.164 | 17.164 | 0.0 | 97.43 Neigh | 0.084928 | 0.084928 | 0.084928 | 0.0 | 0.48 Comm | 0.090111 | 0.090111 | 0.090111 | 0.0 | 0.51 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.00 Modify | 0.017834 | 0.017834 | 0.017834 | 0.0 | 0.10 Other | | 0.2593 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136721 ave 136721 max 136721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136721 Ave neighs/atom = 1178.63 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 : 1092244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092244 -13.736878 -13.736878 7.6720395 -1.9363295 0.21568092 24.736767 -13.736878 0 1092300 -13.737157 -13.737157 -0.62568235 -1.8812247 -1.3124421 1.3166198 -13.737157 0 1092400 -13.737167 -13.737167 0.28848916 0.25770531 0.65237493 -0.044612759 -13.737167 0 1092500 -13.737167 -13.737167 -0.042434621 -0.035916245 -0.028377176 -0.063010442 -13.737167 0 1092600 -13.737167 -13.737167 -0.0021734673 0.00081509752 0.002337058 -0.0096725574 -13.737167 0 1092700 -13.737167 -13.737167 -0.013027077 -0.0056223749 0.0005757983 -0.034034655 -13.737167 0 1092800 -13.737167 -13.737167 0.0026748774 0.0020161824 0.0014885704 0.0045198793 -13.737167 0 1092900 -13.737167 -13.737167 -0.0034455991 -0.0034565722 -0.0040205333 -0.0028596918 -13.737167 0 1093000 -13.737167 -13.737167 -3.3603517e-05 -2.0067384e-05 0.00012910187 -0.00020984504 -13.737167 0 1093100 -13.737167 -13.737167 9.6222492e-05 4.1142339e-05 0.00022347548 2.4049661e-05 -13.737167 0 1093200 -13.737167 -13.737167 3.0443364e-07 2.6375649e-07 3.4712835e-07 3.024161e-07 -13.737167 0 1093300 -13.737167 -13.737167 -1.7243184e-10 -9.0842486e-10 6.1970752e-10 -2.2857819e-10 -13.737167 0 1093400 -13.737167 -13.737167 -2.8164394e-09 -1.9813087e-09 -2.7260121e-09 -3.7419974e-09 -13.737167 0 1093500 -13.737167 -13.737167 -3.0246033e-10 -2.0650331e-10 -2.759755e-10 -4.2490219e-10 -13.737167 0 1093524 -13.737167 -13.737167 -1.9756769e-10 6.8182784e-10 1.9306844e-11 -1.2938378e-09 -13.737167 0 Loop time of 29.3257 on 1 procs for 1280 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 = -13.7368781651 -13.7371673357 -13.7371673357 Force two-norm initial, final = 0.0819587 4.75764e-12 Force max component initial, final = 0.0803107 4.20061e-12 Final line search alpha, max atom move = 1 4.20061e-12 Iterations, force evaluations = 1280 2555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.484 | 28.484 | 28.484 | 0.0 | 97.13 Neigh | 0.086275 | 0.086275 | 0.086275 | 0.0 | 0.29 Comm | 0.2809 | 0.2809 | 0.2809 | 0.0 | 0.96 Output | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.00 Modify | 0.0030944 | 0.0030944 | 0.0030944 | 0.0 | 0.01 Other | | 0.4707 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136789 ave 136789 max 136789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136789 Ave neighs/atom = 1179.22 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 : 1093524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093524 -13.73376 -13.73376 5.750156 -1.5758669 0.14569778 18.680637 -13.73376 0 1093600 -13.733925 -13.733925 -0.16492763 -0.22900717 -0.063892257 -0.20188347 -13.733925 0 1093700 -13.733926 -13.733926 -0.10801387 -0.11152053 -0.081830614 -0.13069045 -13.733926 0 1093800 -13.733927 -13.733927 -0.070801301 -0.004099094 -0.080189575 -0.12811523 -13.733927 0 1093900 -13.733927 -13.733927 0.017260371 0.070522948 0.044474883 -0.063216719 -13.733927 0 1094000 -13.733928 -13.733928 0.020409512 0.011289399 -0.0017111793 0.051650315 -13.733928 0 1094100 -13.733928 -13.733928 -0.00091203756 -0.001306395 -0.0014054138 -2.430384e-05 -13.733928 0 1094200 -13.733928 -13.733928 -0.00040079789 -8.5696914e-06 -4.9831051e-06 -0.0011888409 -13.733928 0 1094300 -13.733928 -13.733928 4.147671e-06 -2.7701176e-05 8.7280692e-05 -4.7136504e-05 -13.733928 0 1094400 -13.733928 -13.733928 2.0468317e-05 3.8253976e-05 -4.4543495e-06 2.7605325e-05 -13.733928 0 1094500 -13.733928 -13.733928 4.0397768e-07 -2.89975e-06 1.2735903e-06 2.8380927e-06 -13.733928 0 1094600 -13.733928 -13.733928 -2.4340828e-07 -9.0787601e-07 -6.8801678e-07 8.6566794e-07 -13.733928 0 1094700 -13.733928 -13.733928 5.7910051e-07 2.749079e-07 8.6613198e-07 5.9626165e-07 -13.733928 0 1094800 -13.733928 -13.733928 7.5505468e-09 -2.3736558e-07 7.2660854e-07 -4.6659132e-07 -13.733928 0 1094900 -13.733928 -13.733928 -5.1900008e-07 -6.9347346e-07 -4.7819957e-07 -3.853272e-07 -13.733928 0 1095000 -13.733928 -13.733928 -1.1879875e-08 6.4541348e-09 4.5023804e-09 -4.659614e-08 -13.733928 0 1095100 -13.733928 -13.733928 -2.2640531e-09 -2.4875673e-09 -2.5251656e-09 -1.7794265e-09 -13.733928 0 1095185 -13.733928 -13.733928 -1.2380104e-09 -2.5069158e-09 -2.9522698e-09 1.7451545e-09 -13.733928 0 Loop time of 40.7849 on 1 procs for 1661 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 = -13.7337600802 -13.7339275543 -13.7339275543 Force two-norm initial, final = 0.0619274 1.39646e-11 Force max component initial, final = 0.0606674 9.58986e-12 Final line search alpha, max atom move = 1 9.58986e-12 Iterations, force evaluations = 1661 3316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.74 | 39.74 | 39.74 | 0.0 | 97.44 Neigh | 0.13587 | 0.13587 | 0.13587 | 0.0 | 0.33 Comm | 0.23528 | 0.23528 | 0.23528 | 0.0 | 0.58 Output | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.00 Modify | 0.0039845 | 0.0039845 | 0.0039845 | 0.0 | 0.01 Other | | 0.6684 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136693 ave 136693 max 136693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136693 Ave neighs/atom = 1178.39 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 : 1095185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095185 -13.731608 -13.731608 3.936995 -1.1460132 0.094260793 12.862737 -13.731608 0 1095200 -13.731673 -13.731673 -2.7584442 -4.6262275 0.63707989 -4.2861851 -13.731673 0 1095300 -13.731686 -13.731686 0.085571422 -0.36514228 0.38694219 0.23491436 -13.731686 0 1095400 -13.731688 -13.731688 0.057498346 0.29785953 0.055911478 -0.18127597 -13.731688 0 1095500 -13.731688 -13.731688 0.06682155 -0.080118139 0.064493876 0.21608891 -13.731688 0 1095600 -13.731689 -13.731689 0.0048830945 -0.038700891 0.033933564 0.01941661 -13.731689 0 1095700 -13.731689 -13.731689 -0.0031381172 -0.0029084261 -0.0030117259 -0.0034941995 -13.731689 0 1095800 -13.731689 -13.731689 0.0045276485 0.0075374479 0.0014777558 0.0045677418 -13.731689 0 1095894 -13.731689 -13.731689 2.8506928e-07 -1.355152e-05 -1.557318e-05 2.9979908e-05 -13.731689 0 Loop time of 16.0595 on 1 procs for 709 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7316080446 -13.7316886916 -13.7316886916 Force two-norm initial, final = 0.0426599 3.26136e-07 Force max component initial, final = 0.041783 9.73864e-08 Final line search alpha, max atom move = 0.5 4.86932e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.64 | 15.64 | 15.64 | 0.0 | 97.39 Neigh | 0.054673 | 0.054673 | 0.054673 | 0.0 | 0.34 Comm | 0.10216 | 0.10216 | 0.10216 | 0.0 | 0.64 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.00 Modify | 0.0017452 | 0.0017452 | 0.0017452 | 0.0 | 0.01 Other | | 0.2606 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136653 ave 136653 max 136653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136653 Ave neighs/atom = 1178.04 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 : 1095894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095894 -13.73039 -13.73039 2.2428848 -0.62026857 0.067629309 7.2812938 -13.73039 0 1095900 -13.730407 -13.730407 -0.68242713 0.26788502 0.55520234 -2.8703687 -13.730407 0 1096000 -13.730415 -13.730415 -0.068206798 -0.042073421 -0.073341492 -0.089205482 -13.730415 0 1096100 -13.730416 -13.730416 -0.029809271 -0.20932535 -0.033263301 0.15316084 -13.730416 0 1096200 -13.730416 -13.730416 -0.020792687 -0.019500857 -0.031508862 -0.011368341 -13.730416 0 1096300 -13.730416 -13.730416 -0.0008503239 -0.0026318 0.0058872934 -0.0058064651 -13.730416 0 1096400 -13.730416 -13.730416 -0.00038294172 -1.2714608e-05 -0.00057579256 -0.000560318 -13.730416 0 1096500 -13.730416 -13.730416 -0.00026581899 -0.00017946308 -0.00055192853 -6.6065355e-05 -13.730416 0 1096600 -13.730416 -13.730416 -7.7821092e-10 -1.2914267e-07 5.5268547e-08 7.1539492e-08 -13.730416 0 Loop time of 14.0004 on 1 procs for 706 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.730389867 -13.7304160511 -13.7304160511 Force two-norm initial, final = 0.0241404 7.35694e-08 Force max component initial, final = 0.0236563 1.76347e-08 Final line search alpha, max atom move = 0.5 8.81734e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.669 | 13.669 | 13.669 | 0.0 | 97.63 Neigh | 0.014675 | 0.014675 | 0.014675 | 0.0 | 0.10 Comm | 0.095417 | 0.095417 | 0.095417 | 0.0 | 0.68 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.00 Modify | 0.0016723 | 0.0016723 | 0.0016723 | 0.0 | 0.01 Other | | 0.2193 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136645 ave 136645 max 136645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136645 Ave neighs/atom = 1177.97 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096600 -13.730087 -13.730087 0.53904609 -0.17834115 -0.015483162 1.8109626 -13.730087 0 1096700 -13.730089 -13.730089 0.0082737767 0.017452142 0.010600237 -0.0032310482 -13.730089 0 1096800 -13.730089 -13.730089 0.0033595107 0.002538619 0.0060467968 0.0014931164 -13.730089 0 1096900 -13.730089 -13.730089 5.3366053e-05 2.0547968e-05 4.8654911e-05 9.0895279e-05 -13.730089 0 1097000 -13.730089 -13.730089 1.7049102e-06 4.8582212e-06 4.1582925e-06 -3.9017831e-06 -13.730089 0 1097100 -13.730089 -13.730089 1.6826097e-07 3.2459624e-07 1.7328856e-07 6.8980982e-09 -13.730089 0 1097141 -13.730089 -13.730089 -1.4771227e-08 -2.8763341e-08 -2.6156851e-08 1.0606512e-08 -13.730089 0 Loop time of 12.7879 on 1 procs for 541 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7300868691 -13.7300885741 -13.7300885741 Force two-norm initial, final = 0.00601551 1.76813e-10 Force max component initial, final = 0.00588423 9.3461e-11 Final line search alpha, max atom move = 0.5 4.67305e-11 Iterations, force evaluations = 541 1079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.536 | 12.536 | 12.536 | 0.0 | 98.03 Neigh | 0.0046151 | 0.0046151 | 0.0046151 | 0.0 | 0.04 Comm | 0.07255 | 0.07255 | 0.07255 | 0.0 | 0.57 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.0013371 | 0.0013371 | 0.0013371 | 0.0 | 0.01 Other | | 0.1734 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136687 ave 136687 max 136687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136687 Ave neighs/atom = 1178.34 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097141 -13.730695 -13.730695 -1.0739956 0.28989015 -0.062713618 -3.4491634 -13.730695 0 1097200 -13.7307 -13.7307 0.16602931 0.28813191 0.16727883 0.042677176 -13.7307 0 1097300 -13.730701 -13.730701 0.0019597915 -0.035329095 0.10680763 -0.065599162 -13.730701 0 1097400 -13.730701 -13.730701 -0.035586228 -0.085083013 -0.00059823158 -0.02107744 -13.730701 0 1097500 -13.730701 -13.730701 0.012724904 0.0027546407 0.00980248 0.025617592 -13.730701 0 1097600 -13.730701 -13.730701 -0.0090013974 -0.011006678 -0.012184773 -0.0038127407 -13.730701 0 1097700 -13.730701 -13.730701 0.0032202835 0.0086727198 0.0060387145 -0.0050505837 -13.730701 0 1097800 -13.730701 -13.730701 0.0010377721 -0.000191925 -0.0011480042 0.0044532455 -13.730701 0 1097900 -13.730701 -13.730701 0.00029198642 -0.00011221947 0.00072952814 0.0002586506 -13.730701 0 1098000 -13.730701 -13.730701 0.00020172306 0.00095218921 -0.0005809405 0.00023392045 -13.730701 0 1098100 -13.730701 -13.730701 -0.00011776576 3.0428019e-05 4.3288098e-05 -0.00042701339 -13.730701 0 1098114 -13.730701 -13.730701 -1.2527722e-05 -3.5459908e-05 1.532995e-05 -1.7453207e-05 -13.730701 0 Loop time of 21.8079 on 1 procs for 973 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 = -13.7306948566 -13.7307008701 -13.7307008701 Force two-norm initial, final = 0.0114328 1.80652e-07 Force max component initial, final = 0.0112074 1.15214e-07 Final line search alpha, max atom move = 1 1.15214e-07 Iterations, force evaluations = 973 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.332 | 21.332 | 21.332 | 0.0 | 97.82 Neigh | 0.0045221 | 0.0045221 | 0.0045221 | 0.0 | 0.02 Comm | 0.15039 | 0.15039 | 0.15039 | 0.0 | 0.69 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Modify | 0.00229 | 0.00229 | 0.00229 | 0.0 | 0.01 Other | | 0.3184 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136679 ave 136679 max 136679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136679 Ave neighs/atom = 1178.27 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098114 -13.732225 -13.732225 -2.5865401 0.83478507 -0.10946621 -8.4849392 -13.732225 0 1098200 -13.732263 -13.732263 0.41788673 0.60663928 0.053374114 0.59364678 -13.732263 0 1098300 -13.732263 -13.732263 0.017466118 0.010511811 0.042358053 -0.00047151072 -13.732263 0 1098400 -13.732264 -13.732264 0.020929886 0.01438002 0.042285472 0.0061241655 -13.732264 0 1098500 -13.732264 -13.732264 0.00046666725 0.0020875539 0.0046208395 -0.0053083916 -13.732264 0 1098600 -13.732264 -13.732264 0.0022662839 0.0046518871 -0.001795795 0.0039427596 -13.732264 0 1098700 -13.732264 -13.732264 -0.0036642719 -0.0038750628 -0.004544442 -0.0025733109 -13.732264 0 1098800 -13.732264 -13.732264 0.00078296854 -0.001322469 0.0036444515 2.6923137e-05 -13.732264 0 1098900 -13.732264 -13.732264 0.0018405105 0.0026899767 0.002580467 0.00025108765 -13.732264 0 1099000 -13.732264 -13.732264 0.00021042952 0.00029235816 0.00023421824 0.00010471217 -13.732264 0 1099006 -13.732264 -13.732264 -0.00023510892 -0.00051964938 -0.00026744622 8.176885e-05 -13.732264 0 Loop time of 18.6134 on 1 procs for 892 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 = -13.7322254271 -13.7322635096 -13.7322635096 Force two-norm initial, final = 0.0281735 1.95977e-06 Force max component initial, final = 0.0275689 1.68821e-06 Final line search alpha, max atom move = 1 1.68821e-06 Iterations, force evaluations = 892 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.257 | 17.257 | 17.257 | 0.0 | 92.71 Neigh | 0.017809 | 0.017809 | 0.017809 | 0.0 | 0.10 Comm | 0.32344 | 0.32344 | 0.32344 | 0.0 | 1.74 Output | 0.023899 | 0.023899 | 0.023899 | 0.0 | 0.13 Modify | 0.088504 | 0.088504 | 0.088504 | 0.0 | 0.48 Other | | 0.9025 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136655 ave 136655 max 136655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136655 Ave neighs/atom = 1178.06 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 : 1099006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099006 -13.734703 -13.734703 -4.1741188 1.1996006 -0.14001256 -13.581945 -13.734703 0 1099100 -13.7348 -13.7348 -0.11911384 -0.21647524 0.24462837 -0.38549463 -13.7348 0 1099200 -13.7348 -13.7348 -0.12725417 -0.080872369 -0.15621048 -0.14467966 -13.7348 0 1099300 -13.734801 -13.734801 -0.042227036 -0.026943372 -0.040143227 -0.059594509 -13.734801 0 1099400 -13.734801 -13.734801 0.0063010806 0.014201331 0.0072696428 -0.0025677324 -13.734801 0 1099486 -13.734801 -13.734801 0.001160578 0.0021418465 0.0009996464 0.00034024124 -13.734801 0 Loop time of 8.83106 on 1 procs for 480 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7347026989 -13.7348011605 -13.7348011605 Force two-norm initial, final = 0.0450448 8.1727e-06 Force max component initial, final = 0.0441247 6.95698e-06 Final line search alpha, max atom move = 1 6.95698e-06 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6325 | 8.6325 | 8.6325 | 0.0 | 97.75 Neigh | 0.017725 | 0.017725 | 0.017725 | 0.0 | 0.20 Comm | 0.050196 | 0.050196 | 0.050196 | 0.0 | 0.57 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.01 Other | | 0.1297 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136703 ave 136703 max 136703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136703 Ave neighs/atom = 1178.47 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 : 1099486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099486 -13.738165 -13.738165 -5.7509313 1.501081 -0.18571127 -18.568164 -13.738165 0 1099500 -13.738318 -13.738318 -5.7765159 -2.5356769 -5.8507795 -8.9430913 -13.738318 0 1099600 -13.738352 -13.738352 -0.0019361416 0.0034022293 0.0012659394 -0.010476594 -13.738352 0 1099700 -13.738352 -13.738352 -0.07262233 -0.072180578 0.0065303631 -0.15221678 -13.738352 0 1099800 -13.738352 -13.738352 -0.0030540977 -0.015989696 -0.010248535 0.017075938 -13.738352 0 1099900 -13.738352 -13.738352 -0.00055241075 -0.00070121892 -0.00013932408 -0.00081668924 -13.738352 0 1100000 -13.738352 -13.738352 -2.6752763e-06 -6.823481e-07 3.0925924e-07 -7.6527401e-06 -13.738352 0 1100100 -13.738352 -13.738352 -8.1548073e-08 1.5421304e-08 -6.373496e-08 -1.9633056e-07 -13.738352 0 1100200 -13.738352 -13.738352 1.0001024e-09 -1.7879046e-08 4.8388629e-09 1.604049e-08 -13.738352 0 1100300 -13.738352 -13.738352 1.8223934e-08 2.7196429e-08 -7.9411828e-09 3.5416555e-08 -13.738352 0 1100400 -13.738352 -13.738352 4.1609697e-09 3.8955599e-09 5.6110412e-09 2.9763079e-09 -13.738352 0 1100500 -13.738352 -13.738352 7.3425979e-10 -6.4314297e-11 2.9681784e-09 -7.0108474e-10 -13.738352 0 1100540 -13.738352 -13.738352 -4.7615453e-11 -7.5599471e-11 -5.8145593e-11 -9.1012944e-12 -13.738352 0 Loop time of 19.0584 on 1 procs for 1054 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7381649377 -13.7383524794 -13.7383524794 Force two-norm initial, final = 0.0615391 3.91234e-13 Force max component initial, final = 0.0603125 2.45491e-13 Final line search alpha, max atom move = 1 2.45491e-13 Iterations, force evaluations = 1054 2103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.626 | 18.626 | 18.626 | 0.0 | 97.73 Neigh | 0.036251 | 0.036251 | 0.036251 | 0.0 | 0.19 Comm | 0.11086 | 0.11086 | 0.11086 | 0.0 | 0.58 Output | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.00 Modify | 0.0017495 | 0.0017495 | 0.0017495 | 0.0 | 0.01 Other | | 0.2828 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136775 ave 136775 max 136775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136775 Ave neighs/atom = 1179.09 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 : 1100540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100540 -13.742662 -13.742662 -7.3269764 1.7074341 -0.22298845 -23.465375 -13.742662 0 1100600 -13.742961 -13.742961 0.046019256 0.020443447 0.23530632 -0.117692 -13.742961 0 1100700 -13.742968 -13.742968 -0.050033814 -0.083443669 -0.013188575 -0.053469197 -13.742968 0 1100800 -13.742968 -13.742968 0.0073441481 -0.00094341317 0.013037583 0.0099382741 -13.742968 0 1100900 -13.742968 -13.742968 -0.0017920258 -0.0074499904 -0.013668945 0.015742858 -13.742968 0 1101000 -13.742968 -13.742968 0.00014007772 0.00029167362 0.002278706 -0.0021501465 -13.742968 0 1101100 -13.742968 -13.742968 0.00041376422 0.00053830654 -0.00025197641 0.00095496252 -13.742968 0 1101200 -13.742968 -13.742968 -6.3511302e-05 -7.5910532e-05 -5.9666468e-05 -5.4956908e-05 -13.742968 0 1101243 -13.742968 -13.742968 2.6890108e-08 -3.5308578e-07 -3.1990539e-07 7.5366149e-07 -13.742968 0 Loop time of 12.9197 on 1 procs for 703 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7426619957 -13.7429679727 -13.7429679727 Force two-norm initial, final = 0.0777192 7.44551e-09 Force max component initial, final = 0.0761998 2.44738e-09 Final line search alpha, max atom move = 0.5 1.22369e-09 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.595 | 12.595 | 12.595 | 0.0 | 97.49 Neigh | 0.056908 | 0.056908 | 0.056908 | 0.0 | 0.44 Comm | 0.076006 | 0.076006 | 0.076006 | 0.0 | 0.59 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0011485 | 0.0011485 | 0.0011485 | 0.0 | 0.01 Other | | 0.1903 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136811 ave 136811 max 136811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136811 Ave neighs/atom = 1179.41 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 : 1101243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101243 -13.748251 -13.748251 -8.9208414 1.7730608 -0.23190357 -28.303681 -13.748251 0 1101300 -13.748688 -13.748688 1.6878879 2.0057113 2.2517612 0.80619116 -13.748688 0 1101400 -13.748705 -13.748705 -0.01898424 0.018648453 -0.11473334 0.039132172 -13.748705 0 1101500 -13.748705 -13.748705 -0.020327617 0.051445544 -0.16586505 0.053436659 -13.748705 0 1101600 -13.748705 -13.748705 -0.0070945962 0.063883193 -0.052909728 -0.032257253 -13.748705 0 1101700 -13.748705 -13.748705 0.0023642465 0.0098100118 0.0062687376 -0.00898601 -13.748705 0 1101800 -13.748705 -13.748705 0.0033219925 0.012795352 0.0038406338 -0.0066700086 -13.748705 0 1101900 -13.748705 -13.748705 -0.00011652453 0.0010629348 -0.00036811294 -0.0010443955 -13.748705 0 1101949 -13.748705 -13.748705 8.7293981e-07 -3.011624e-07 5.0967093e-06 -2.1767275e-06 -13.748705 0 Loop time of 12.9408 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7482506529 -13.7487051325 -13.7487051325 Force two-norm initial, final = 0.0936724 1.2029e-06 Force max component initial, final = 0.0918813 3.05371e-07 Final line search alpha, max atom move = 0.5 1.52685e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.627 | 12.627 | 12.627 | 0.0 | 97.57 Neigh | 0.041355 | 0.041355 | 0.041355 | 0.0 | 0.32 Comm | 0.078074 | 0.078074 | 0.078074 | 0.0 | 0.60 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 0.01 Other | | 0.193 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136897 ave 136897 max 136897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136897 Ave neighs/atom = 1180.15 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 : 1101949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101949 -13.754988 -13.754988 -10.52333 1.6048507 -0.20357172 -32.971268 -13.754988 0 1102000 -13.755581 -13.755581 0.24295903 1.5562928 -0.51812525 -0.30929049 -13.755581 0 1102100 -13.755618 -13.755618 0.044142134 0.14220732 -0.051464529 0.041683611 -13.755618 0 1102200 -13.755618 -13.755618 -0.00055799973 0.035981972 -0.12042583 0.082769859 -13.755618 0 1102300 -13.755619 -13.755619 -0.020261701 -0.0025493777 -0.050530765 -0.0077049595 -13.755619 0 1102400 -13.755619 -13.755619 0.00059698644 -0.0016114641 0.00046289241 0.002939531 -13.755619 0 1102500 -13.755619 -13.755619 -0.00069550149 -0.00072074982 -0.00071706658 -0.00064868806 -13.755619 0 1102600 -13.755619 -13.755619 -5.8026249e-06 1.2186313e-06 1.6162618e-05 -3.4789125e-05 -13.755619 0 1102647 -13.755619 -13.755619 2.8724865e-07 -5.7405304e-06 2.0050594e-06 4.597217e-06 -13.755619 0 Loop time of 12.6096 on 1 procs for 698 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7549875869 -13.7556188106 -13.7556188106 Force two-norm initial, final = 0.109029 2.48705e-08 Force max component initial, final = 0.106991 1.86182e-08 Final line search alpha, max atom move = 1 1.86182e-08 Iterations, force evaluations = 698 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.265 | 12.265 | 12.265 | 0.0 | 97.27 Neigh | 0.076872 | 0.076872 | 0.076872 | 0.0 | 0.61 Comm | 0.078084 | 0.078084 | 0.078084 | 0.0 | 0.62 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0012383 | 0.0012383 | 0.0012383 | 0.0 | 0.01 Other | | 0.1883 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136945 ave 136945 max 136945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136945 Ave neighs/atom = 1180.56 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 : 1102647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102647 -13.762909 -13.762909 -12.022886 1.3662636 -0.11245945 -37.322462 -13.762909 0 1102700 -13.763679 -13.763679 1.2281608 0.55879829 2.3787725 0.74691165 -13.763679 0 1102800 -13.76373 -13.76373 0.17278686 0.91725352 -0.42899081 0.030097857 -13.76373 0 1102900 -13.763738 -13.763738 0.0023773789 0.061316038 0.010215806 -0.064399706 -13.763738 0 1103000 -13.763739 -13.763739 0.00086368152 0.23214007 -0.32106603 0.091517004 -13.763739 0 1103100 -13.763739 -13.763739 0.0013223786 -0.00097241295 0.0012296547 0.0037098941 -13.763739 0 1103200 -13.763739 -13.763739 0.0032018425 0.003593811 0.0020771416 0.0039345749 -13.763739 0 1103300 -13.763739 -13.763739 0.0012235668 0.0028085474 0.0002284322 0.00063372081 -13.763739 0 1103378 -13.763739 -13.763739 -5.1242057e-05 -9.597212e-05 -0.00012668639 6.8932339e-05 -13.763739 0 Loop time of 12.5653 on 1 procs for 731 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7629094153 -13.7637389317 -13.7637389317 Force two-norm initial, final = 0.123351 8.24659e-07 Force max component initial, final = 0.121054 4.10713e-07 Final line search alpha, max atom move = 0.5 2.05356e-07 Iterations, force evaluations = 731 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.229 | 12.229 | 12.229 | 0.0 | 97.32 Neigh | 0.069573 | 0.069573 | 0.069573 | 0.0 | 0.55 Comm | 0.077852 | 0.077852 | 0.077852 | 0.0 | 0.62 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.00 Modify | 0.0011895 | 0.0011895 | 0.0011895 | 0.0 | 0.01 Other | | 0.1873 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136895 ave 136895 max 136895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136895 Ave neighs/atom = 1180.13 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 : 1103378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103378 -13.772002 -13.772002 -13.461184 0.70913875 0.058827953 -41.15152 -13.772002 0 1103400 -13.772906 -13.772906 -0.82678626 -1.4947261 -1.1719942 0.18636154 -13.772906 0 1103500 -13.773034 -13.773034 0.13398086 0.098472333 0.14305484 0.16041541 -13.773034 0 1103600 -13.773036 -13.773036 0.015168059 0.0066671777 0.035623853 0.0032131464 -13.773036 0 1103700 -13.773036 -13.773036 0.0043665236 -0.0072902574 0.0030128559 0.017376972 -13.773036 0 1103800 -13.773036 -13.773036 0.00028441344 0.001247364 -0.0001897828 -0.00020434094 -13.773036 0 1103900 -13.773036 -13.773036 0.00046374382 0.00038691849 0.00099800943 6.3035414e-06 -13.773036 0 1104000 -13.773036 -13.773036 6.9647843e-05 7.3379374e-05 -6.7526652e-05 0.00020309081 -13.773036 0 1104084 -13.773036 -13.773036 -5.4134245e-10 2.8238495e-07 4.5810887e-08 -3.2981986e-07 -13.773036 0 Loop time of 12.1631 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7720016728 -13.77303634 -13.77303634 Force two-norm initial, final = 0.135935 1.2816e-07 Force max component initial, final = 0.133404 3.2636e-08 Final line search alpha, max atom move = 0.5 1.6318e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.833 | 11.833 | 11.833 | 0.0 | 97.28 Neigh | 0.070374 | 0.070374 | 0.070374 | 0.0 | 0.58 Comm | 0.076811 | 0.076811 | 0.076811 | 0.0 | 0.63 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0011864 | 0.0011864 | 0.0011864 | 0.0 | 0.01 Other | | 0.1818 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137036 ave 137036 max 137036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137036 Ave neighs/atom = 1181.34 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104084 -13.78215 -13.78215 -14.656198 -0.28955445 0.42377105 -44.10281 -13.78215 0 1104100 -13.783182 -13.783182 -3.4465543 -4.2081764 -2.6538924 -3.4775939 -13.783182 0 1104200 -13.783363 -13.783363 -0.21104687 -1.1067497 -0.7991693 1.2727784 -13.783363 0 1104300 -13.783367 -13.783367 0.016360175 0.063352129 -0.011436969 -0.0028346345 -13.783367 0 1104400 -13.783367 -13.783367 -0.0098835016 -0.016518535 -0.013617058 0.000485088 -13.783367 0 1104449 -13.783367 -13.783367 4.0330323e-07 -3.4283156e-06 -9.8222029e-06 1.4460428e-05 -13.783367 0 Loop time of 6.31693 on 1 procs for 365 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7821500955 -13.7833667162 -13.7833667162 Force two-norm initial, final = 0.145666 5.13782e-07 Force max component initial, final = 0.142889 1.11282e-07 Final line search alpha, max atom move = 0.5 5.56412e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0702 | 6.0702 | 6.0702 | 0.0 | 96.09 Neigh | 0.10994 | 0.10994 | 0.10994 | 0.0 | 1.74 Comm | 0.042587 | 0.042587 | 0.042587 | 0.0 | 0.67 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.00 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.01 Other | | 0.09348 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137100 ave 137100 max 137100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137100 Ave neighs/atom = 1181.9 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 : 1104449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104449 -13.793055 -13.793055 -15.362855 -1.7123254 1.0587413 -45.43498 -13.793055 0 1104500 -13.794304 -13.794304 -2.6283589 -0.92851839 -4.2829235 -2.6736347 -13.794304 0 1104600 -13.794376 -13.794376 -0.098110846 -0.07525478 -0.17526494 -0.043812813 -13.794376 0 1104700 -13.794376 -13.794376 -0.0046676715 -0.029640253 0.008553619 0.0070836193 -13.794376 0 1104800 -13.794376 -13.794376 0.00301594 0.00073899522 0.0064598828 0.001848942 -13.794376 0 1104900 -13.794376 -13.794376 -0.0026230464 -0.00086742682 -4.186366e-05 -0.0069598486 -13.794376 0 1105000 -13.794376 -13.794376 -0.00014960435 -0.00016136364 -0.00014862063 -0.00013882877 -13.794376 0 1105100 -13.794376 -13.794376 -2.1004964e-06 -4.202331e-06 -4.2719452e-06 2.1727869e-06 -13.794376 0 1105155 -13.794376 -13.794376 2.4861106e-10 8.5958099e-08 -7.9461681e-08 -5.7505842e-09 -13.794376 0 Loop time of 12.1216 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7930550024 -13.7943759655 -13.7943759655 Force two-norm initial, final = 0.150202 1.04364e-09 Force max component initial, final = 0.147116 2.78124e-10 Final line search alpha, max atom move = 0.5 1.39062e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.775 | 11.775 | 11.775 | 0.0 | 97.14 Neigh | 0.090963 | 0.090963 | 0.090963 | 0.0 | 0.75 Comm | 0.07519 | 0.07519 | 0.07519 | 0.0 | 0.62 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 0.01 Other | | 0.1791 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137196 ave 137196 max 137196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137196 Ave neighs/atom = 1182.72 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105155 -13.80412 -13.80412 -15.286248 -3.6403713 2.0583262 -44.2767 -13.80412 0 1105200 -13.805286 -13.805286 1.2334104 0.78365056 1.8141239 1.1024568 -13.805286 0 1105300 -13.805395 -13.805395 0.0026531416 -0.25457927 0.14054598 0.12199272 -13.805395 0 1105400 -13.805395 -13.805395 -0.011644547 -0.018453797 -0.0089569292 -0.0075229167 -13.805395 0 1105500 -13.805395 -13.805395 -0.0012317301 -0.0097840631 0.00046495509 0.0056239178 -13.805395 0 1105600 -13.805395 -13.805395 0.00043203507 0.0003524309 0.0008193619 0.0001243124 -13.805395 0 1105700 -13.805395 -13.805395 -9.2576628e-05 -0.00010232951 -9.4526539e-05 -8.0873837e-05 -13.805395 0 1105800 -13.805395 -13.805395 5.522965e-05 8.9232304e-05 4.0468482e-05 3.5988163e-05 -13.805395 0 1105860 -13.805395 -13.805395 7.7966156e-08 -1.9636425e-06 3.5782937e-06 -1.3807527e-06 -13.805395 0 Loop time of 12.1285 on 1 procs for 705 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8041198118 -13.8053951671 -13.8053951671 Force two-norm initial, final = 0.146865 1.66635e-08 Force max component initial, final = 0.143278 1.15726e-08 Final line search alpha, max atom move = 0.5 5.7863e-09 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.77 | 11.77 | 11.77 | 0.0 | 97.05 Neigh | 0.10029 | 0.10029 | 0.10029 | 0.0 | 0.83 Comm | 0.076511 | 0.076511 | 0.076511 | 0.0 | 0.63 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 0.01 Other | | 0.1798 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137350 ave 137350 max 137350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137350 Ave neighs/atom = 1184.05 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 : 1105860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105860 -13.814351 -13.814351 -13.905312 -5.8476531 3.5371714 -39.405456 -13.814351 0 1105900 -13.815307 -13.815307 5.9843567 6.8164798 1.103574 10.033016 -13.815307 0 1106000 -13.815369 -13.815369 -0.15679138 -0.22406899 -0.22723939 -0.019065754 -13.815369 0 1106100 -13.815371 -13.815371 0.0059062881 -0.072344118 -0.045748684 0.13581167 -13.815371 0 1106200 -13.815371 -13.815371 -0.004190842 -0.096687858 -0.068065392 0.15218072 -13.815371 0 1106300 -13.815371 -13.815371 0.012561243 0.013664231 0.012872172 0.011147326 -13.815371 0 1106400 -13.815371 -13.815371 -0.00065347422 -0.0031042306 -0.013201451 0.014345259 -13.815371 0 1106500 -13.815371 -13.815371 -0.0010828564 -0.0012166567 -0.00095419219 -0.0010777205 -13.815371 0 1106539 -13.815371 -13.815371 -0.00072182768 -0.00045230655 8.7619709e-05 -0.0018007962 -13.815371 0 Loop time of 11.5827 on 1 procs for 679 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 = -13.8143510688 -13.8153710863 -13.8153710863 Force two-norm initial, final = 0.132031 6.70218e-06 Force max component initial, final = 0.127441 5.82457e-06 Final line search alpha, max atom move = 1 5.82457e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.253 | 11.253 | 11.253 | 0.0 | 97.16 Neigh | 0.084069 | 0.084069 | 0.084069 | 0.0 | 0.73 Comm | 0.072224 | 0.072224 | 0.072224 | 0.0 | 0.62 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0010755 | 0.0010755 | 0.0010755 | 0.0 | 0.01 Other | | 0.1718 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137478 ave 137478 max 137478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137478 Ave neighs/atom = 1185.16 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 : 1106539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106539 -13.822409 -13.822409 -10.805243 -7.9684491 5.5860347 -30.033313 -13.822409 0 1106600 -13.822956 -13.822956 0.32224562 0.83153794 -1.2063941 1.341593 -13.822956 0 1106700 -13.822983 -13.822983 -0.49834004 -0.52057963 -0.94697755 -0.027462952 -13.822983 0 1106800 -13.822993 -13.822993 0.045891812 -0.514586 0.51314588 0.13911555 -13.822993 0 1106900 -13.822998 -13.822998 -0.13759917 -0.19390939 -1.3934913 1.1746032 -13.822998 0 1107000 -13.822999 -13.822999 0.0046198826 0.025900668 -0.012573959 0.0005329385 -13.822999 0 1107100 -13.822999 -13.822999 -0.0019797405 0.0055036876 -0.0061852681 -0.0052576411 -13.822999 0 1107200 -13.822999 -13.822999 -0.00019310199 -0.00012719138 -0.00028957848 -0.00016253612 -13.822999 0 1107264 -13.822999 -13.822999 -1.8373444e-07 3.2698047e-05 -7.8039299e-06 -2.544532e-05 -13.822999 0 Loop time of 12.5877 on 1 procs for 725 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8224086124 -13.8229990407 -13.8229990407 Force two-norm initial, final = 0.104094 2.35226e-07 Force max component initial, final = 0.0970818 1.05661e-07 Final line search alpha, max atom move = 0.5 5.28303e-08 Iterations, force evaluations = 725 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.238 | 12.238 | 12.238 | 0.0 | 97.22 Neigh | 0.082552 | 0.082552 | 0.082552 | 0.0 | 0.66 Comm | 0.07869 | 0.07869 | 0.07869 | 0.0 | 0.63 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.01 Other | | 0.1871 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137646 ave 137646 max 137646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137646 Ave neighs/atom = 1186.6 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 : 1107264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107264 -13.827015 -13.827015 -6.15896 -9.6706059 7.8753242 -16.681598 -13.827015 0 1107300 -13.82718 -13.82718 0.014456524 0.53857551 -0.057192614 -0.43801332 -13.82718 0 1107400 -13.827197 -13.827197 -0.18890828 -0.18421324 -0.070474651 -0.31203694 -13.827197 0 1107500 -13.827197 -13.827197 -0.014969197 -0.010699497 0.011678346 -0.04588644 -13.827197 0 1107600 -13.827197 -13.827197 -0.00073298147 0.00099320658 -0.0024183613 -0.00077378972 -13.827197 0 1107700 -13.827197 -13.827197 -0.00025057858 0.00013824781 -0.0016789926 0.00078900902 -13.827197 0 1107800 -13.827197 -13.827197 -0.00018493685 -0.00036996089 -7.5867134e-05 -0.00010898254 -13.827197 0 1107807 -13.827197 -13.827197 -5.7207843e-07 -7.5356313e-05 -1.4817029e-05 8.8457107e-05 -13.827197 0 Loop time of 9.42028 on 1 procs for 543 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8270154119 -13.8271972321 -13.8271972321 Force two-norm initial, final = 0.0682836 4.52778e-07 Force max component initial, final = 0.0539032 2.85847e-07 Final line search alpha, max atom move = 1 2.85847e-07 Iterations, force evaluations = 543 1083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1947 | 9.1947 | 9.1947 | 0.0 | 97.61 Neigh | 0.024189 | 0.024189 | 0.024189 | 0.0 | 0.26 Comm | 0.058365 | 0.058365 | 0.058365 | 0.0 | 0.62 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.01 Other | | 0.1419 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137609 ave 137609 max 137609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137609 Ave neighs/atom = 1186.28 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 : 1107807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107807 -13.827685 -13.827685 -0.80603912 -10.443537 9.8500163 -1.8245967 -13.827685 0 1107900 -13.827695 -13.827695 -0.010045453 -0.099826985 0.022287022 0.047403603 -13.827695 0 1108000 -13.827695 -13.827695 0.038550935 0.05371598 0.019486813 0.042450013 -13.827695 0 1108100 -13.827695 -13.827695 0.00020510964 -0.0015617855 0.018096923 -0.015919809 -13.827695 0 1108200 -13.827695 -13.827695 0.0012341783 0.0019001301 0.00024165489 0.0015607499 -13.827695 0 1108300 -13.827695 -13.827695 0.0016560254 0.0026018286 -0.0018361664 0.0042024141 -13.827695 0 1108400 -13.827695 -13.827695 6.2245629e-05 -0.00018167088 0.00021732535 0.00015108241 -13.827695 0 1108500 -13.827695 -13.827695 2.3883329e-07 -5.1870961e-05 1.5417956e-05 3.7169505e-05 -13.827695 0 1108513 -13.827695 -13.827695 -1.9752973e-07 -1.7437187e-07 -1.286348e-07 -2.8958251e-07 -13.827695 0 Loop time of 12.149 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.827685066 -13.8276947145 -13.8276947145 Force two-norm initial, final = 0.0467696 5.7905e-08 Force max component initial, final = 0.0337396 1.36779e-08 Final line search alpha, max atom move = 0.5 6.83893e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.892 | 11.892 | 11.892 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072289 | 0.072289 | 0.072289 | 0.0 | 0.60 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.0011396 | 0.0011396 | 0.0011396 | 0.0 | 0.01 Other | | 0.1829 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137702 ave 137702 max 137702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137702 Ave neighs/atom = 1187.09 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108513 -13.825094 -13.825094 3.8780079 -10.186473 10.934596 10.8859 -13.825094 0 1108600 -13.825167 -13.825167 0.21824333 0.38020182 0.077474728 0.19705343 -13.825167 0 1108700 -13.825171 -13.825171 0.097857303 0.053016914 0.16188705 0.078667941 -13.825171 0 1108800 -13.825171 -13.825171 -0.002488435 -0.0085157492 -0.0019143361 0.0029647803 -13.825171 0 1108900 -13.825171 -13.825171 0.0024178841 0.0024223734 0.0052731006 -0.0004418217 -13.825171 0 1109000 -13.825171 -13.825171 -0.00053121302 -8.9026401e-06 -0.0010131202 -0.00057161617 -13.825171 0 1109100 -13.825171 -13.825171 -3.9321084e-06 1.2797937e-07 -3.6647998e-08 -1.1887657e-05 -13.825171 0 1109113 -13.825171 -13.825171 5.7684198e-07 -5.3824945e-05 -3.551812e-06 5.9107283e-05 -13.825171 0 Loop time of 10.1918 on 1 procs for 600 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8250936179 -13.8251711551 -13.8251711551 Force two-norm initial, final = 0.0602094 2.58977e-07 Force max component initial, final = 0.0353252 1.90943e-07 Final line search alpha, max atom move = 1 1.90943e-07 Iterations, force evaluations = 600 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9621 | 9.9621 | 9.9621 | 0.0 | 97.75 Neigh | 0.016998 | 0.016998 | 0.016998 | 0.0 | 0.17 Comm | 0.061392 | 0.061392 | 0.061392 | 0.0 | 0.60 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.01 Other | | 0.15 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137702 ave 137702 max 137702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137702 Ave neighs/atom = 1187.09 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 : 1109113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109113 -13.820595 -13.820595 6.9561588 -9.1809533 10.940818 19.108612 -13.820595 0 1109200 -13.820807 -13.820807 -0.32154021 -0.76644776 0.043539109 -0.24171197 -13.820807 0 1109300 -13.820808 -13.820808 -0.035323288 -0.050629859 -0.017380879 -0.037959125 -13.820808 0 1109400 -13.820808 -13.820808 0.025226005 -0.05562983 0.074344926 0.056962919 -13.820808 0 1109500 -13.820808 -13.820808 -0.00081073435 -0.0018473015 -0.0053535301 0.0047686286 -13.820808 0 1109600 -13.820808 -13.820808 0.0014028683 0.0006275478 0.0026488527 0.00093220432 -13.820808 0 1109700 -13.820808 -13.820808 -0.0022532907 0.00020449954 -0.0037378112 -0.0032265604 -13.820808 0 1109770 -13.820808 -13.820808 -0.00072595763 -0.00033730748 -0.0028945336 0.0010539681 -13.820808 0 Loop time of 11.4262 on 1 procs for 657 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8205948587 -13.8208077639 -13.8208077639 Force two-norm initial, final = 0.0782082 1.01473e-05 Force max component initial, final = 0.0617391 9.35248e-06 Final line search alpha, max atom move = 1 9.35248e-06 Iterations, force evaluations = 657 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.162 | 11.162 | 11.162 | 0.0 | 97.69 Neigh | 0.025478 | 0.025478 | 0.025478 | 0.0 | 0.22 Comm | 0.067756 | 0.067756 | 0.067756 | 0.0 | 0.59 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.01 Other | | 0.1692 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137766 ave 137766 max 137766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137766 Ave neighs/atom = 1187.64 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 : 1109770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109770 -13.815459 -13.815459 8.2396871 -7.7807615 9.978349 22.521474 -13.815459 0 1109800 -13.815716 -13.815716 -1.2452233 1.0895764 -2.0020672 -2.8231791 -13.815716 0 1109900 -13.815739 -13.815739 -0.25325311 -0.4768229 -0.068676259 -0.21426017 -13.815739 0 1110000 -13.815742 -13.815742 0.082415785 -0.038874293 0.13062402 0.15549762 -13.815742 0 1110100 -13.815743 -13.815743 -0.057248986 0.029933101 -0.19377674 -0.0079033149 -13.815743 0 1110200 -13.815743 -13.815743 -0.0084738824 0.0015353299 -0.059525251 0.032568273 -13.815743 0 1110300 -13.815743 -13.815743 -0.00071383805 0.005769613 0.0032788793 -0.011190006 -13.815743 0 1110400 -13.815743 -13.815743 -0.00025817721 0.0012579312 -0.0023665512 0.00033408834 -13.815743 0 1110500 -13.815743 -13.815743 -8.7351541e-06 -0.00051249724 -0.00034194631 0.00082823809 -13.815743 0 1110600 -13.815743 -13.815743 6.055388e-05 5.4462026e-05 7.8861842e-05 4.8337772e-05 -13.815743 0 1110700 -13.815743 -13.815743 -1.047356e-08 -9.6708861e-09 -5.4837892e-09 -1.6266006e-08 -13.815743 0 1110800 -13.815743 -13.815743 1.4887953e-11 2.5278947e-11 -6.4667477e-11 8.4052389e-11 -13.815743 0 1110839 -13.815743 -13.815743 -7.8107037e-11 -1.0174452e-10 -5.0422259e-11 -8.2154329e-11 -13.815743 0 Loop time of 18.4244 on 1 procs for 1069 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8154592099 -13.8157428043 -13.8157428043 Force two-norm initial, final = 0.0849025 4.81937e-13 Force max component initial, final = 0.0727807 3.28937e-13 Final line search alpha, max atom move = 1 3.28937e-13 Iterations, force evaluations = 1069 2137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.007 | 18.007 | 18.007 | 0.0 | 97.74 Neigh | 0.032056 | 0.032056 | 0.032056 | 0.0 | 0.17 Comm | 0.10948 | 0.10948 | 0.10948 | 0.0 | 0.59 Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.00 Modify | 0.0017798 | 0.0017798 | 0.0017798 | 0.0 | 0.01 Other | | 0.2732 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137654 ave 137654 max 137654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137654 Ave neighs/atom = 1186.67 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 : 1110839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110839 -13.810543 -13.810543 8.0393553 -6.378565 8.492933 22.003698 -13.810543 0 1110900 -13.810804 -13.810804 -0.3568344 0.017044255 -0.19550465 -0.89204279 -13.810804 0 1111000 -13.810811 -13.810811 -0.16650817 -0.031908306 -0.2237392 -0.243877 -13.810811 0 1111100 -13.810811 -13.810811 0.015698132 -0.0281442 0.1380571 -0.062818506 -13.810811 0 1111200 -13.810811 -13.810811 0.0094575422 0.13111437 0.014095919 -0.11683766 -13.810811 0 1111300 -13.810811 -13.810811 0.010207875 0.010904251 0.020531699 -0.00081232653 -13.810811 0 1111400 -13.810811 -13.810811 -0.0055291867 0.0037423668 -0.0018181578 -0.018511769 -13.810811 0 1111500 -13.810811 -13.810811 -0.0070250907 -0.0059770814 -0.011278398 -0.0038197928 -13.810811 0 1111600 -13.810811 -13.810811 -0.0020670933 -0.0019558626 0.00074093325 -0.0049863505 -13.810811 0 1111666 -13.810811 -13.810811 -0.00036990902 -0.00070665299 -0.00033354125 -6.9532821e-05 -13.810811 0 Loop time of 14.2065 on 1 procs for 827 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 = -13.8105433355 -13.8108114611 -13.8108114611 Force two-norm initial, final = 0.0804026 2.55235e-06 Force max component initial, final = 0.0711249 2.28503e-06 Final line search alpha, max atom move = 1 2.28503e-06 Iterations, force evaluations = 827 1651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.859 | 13.859 | 13.859 | 0.0 | 97.55 Neigh | 0.049348 | 0.049348 | 0.049348 | 0.0 | 0.35 Comm | 0.085442 | 0.085442 | 0.085442 | 0.0 | 0.60 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.0014086 | 0.0014086 | 0.0014086 | 0.0 | 0.01 Other | | 0.2109 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137407 ave 137407 max 137407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137407 Ave neighs/atom = 1184.54 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 : 1111666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111666 -13.806338 -13.806338 7.0512606 -4.8483787 6.7792775 19.222883 -13.806338 0 1111700 -13.806526 -13.806526 -0.32221242 0.89559148 -2.1463867 0.28415799 -13.806526 0 1111800 -13.80654 -13.80654 -0.058869157 -0.19199094 0.10643041 -0.091046942 -13.80654 0 1111900 -13.80654 -13.80654 -0.036807272 -0.016129865 -0.076454067 -0.017837883 -13.80654 0 1112000 -13.80654 -13.80654 0.00043220308 -0.002300635 0.0052667504 -0.0016695062 -13.80654 0 1112100 -13.80654 -13.80654 0.00070136704 5.5050893e-05 0.00030086119 0.001748189 -13.80654 0 1112200 -13.80654 -13.80654 -0.0042497692 -0.0022246513 -0.0053698929 -0.0051547635 -13.80654 0 1112300 -13.80654 -13.80654 9.9157095e-05 0.00013078039 6.9574035e-05 9.7116858e-05 -13.80654 0 1112372 -13.80654 -13.80654 -4.0193154e-07 -5.9118774e-07 -4.2656062e-07 -1.8804626e-07 -13.80654 0 Loop time of 12.0599 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8063378566 -13.8065398928 -13.8065398928 Force two-norm initial, final = 0.0689801 1.20792e-07 Force max component initial, final = 0.0621514 2.44222e-08 Final line search alpha, max atom move = 0.5 1.22111e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.78 | 11.78 | 11.78 | 0.0 | 97.68 Neigh | 0.025973 | 0.025973 | 0.025973 | 0.0 | 0.22 Comm | 0.073116 | 0.073116 | 0.073116 | 0.0 | 0.61 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.001164 | 0.001164 | 0.001164 | 0.0 | 0.01 Other | | 0.1798 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137319 ave 137319 max 137319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137319 Ave neighs/atom = 1183.78 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 : 1112372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112372 -13.803104 -13.803104 5.451335 -3.4761988 4.9483875 14.881816 -13.803104 0 1112400 -13.803218 -13.803218 -0.70417095 -0.39747499 -0.62609172 -1.0889462 -13.803218 0 1112500 -13.803225 -13.803225 -0.033539247 -0.019121353 -0.039987555 -0.041508832 -13.803225 0 1112600 -13.803225 -13.803225 0.016493057 0.082109993 0.053159414 -0.085790236 -13.803225 0 1112700 -13.803225 -13.803225 -0.0011648754 0.0021804984 -0.0021397958 -0.0035353288 -13.803225 0 1112800 -13.803225 -13.803225 0.00011733277 0.00016968006 0.00011551097 6.6807285e-05 -13.803225 0 1112879 -13.803225 -13.803225 2.4089774e-07 2.1443464e-06 1.6651259e-06 -3.0867792e-06 -13.803225 0 Loop time of 8.68161 on 1 procs for 507 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8031035473 -13.8032252865 -13.8032252865 Force two-norm initial, final = 0.0529079 3.52614e-08 Force max component initial, final = 0.0481264 9.98211e-09 Final line search alpha, max atom move = 1 9.98211e-09 Iterations, force evaluations = 507 1011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4656 | 8.4656 | 8.4656 | 0.0 | 97.51 Neigh | 0.030217 | 0.030217 | 0.030217 | 0.0 | 0.35 Comm | 0.0534 | 0.0534 | 0.0534 | 0.0 | 0.62 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.01 Other | | 0.1314 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137263 ave 137263 max 137263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137263 Ave neighs/atom = 1183.3 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 : 1112879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112879 -13.800969 -13.800969 3.5886816 -2.2511856 3.1561853 9.861045 -13.800969 0 1112900 -13.801016 -13.801016 0.21812932 0.056531793 0.27510056 0.32275562 -13.801016 0 1113000 -13.801022 -13.801022 0.0063681557 -0.045710455 -0.0051547731 0.069969695 -13.801022 0 1113100 -13.801022 -13.801022 0.0078288039 0.037763583 0.00088632226 -0.015163494 -13.801022 0 1113200 -13.801022 -13.801022 0.0048403802 -0.0035697751 -0.025507812 0.043598728 -13.801022 0 1113300 -13.801022 -13.801022 0.016225201 0.045619218 0.0096399569 -0.0065835709 -13.801022 0 1113400 -13.801022 -13.801022 0.00020743743 -0.00031700867 0.00028264101 0.00065667996 -13.801022 0 1113500 -13.801022 -13.801022 -0.0010329688 -0.00094072628 -0.0013984721 -0.00075970805 -13.801022 0 1113585 -13.801022 -13.801022 -1.0242444e-07 -2.1268245e-07 1.7993306e-07 -2.7452393e-07 -13.801022 0 Loop time of 12.1325 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8009685327 -13.8010223071 -13.8010223071 Force two-norm initial, final = 0.034903 8.482e-08 Force max component initial, final = 0.0318952 1.8903e-08 Final line search alpha, max atom move = 0.5 9.4515e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.854 | 11.854 | 11.854 | 0.0 | 97.70 Neigh | 0.021191 | 0.021191 | 0.021191 | 0.0 | 0.17 Comm | 0.073956 | 0.073956 | 0.073956 | 0.0 | 0.61 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.00 Modify | 0.001178 | 0.001178 | 0.001178 | 0.0 | 0.01 Other | | 0.1824 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137271 ave 137271 max 137271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137271 Ave neighs/atom = 1183.37 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 : 1113585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113585 -13.799994 -13.799994 1.6604352 -0.97220528 1.4345668 4.5189442 -13.799994 0 1113600 -13.800003 -13.800003 -0.27348335 -0.78155067 0.14725319 -0.18615259 -13.800003 0 1113700 -13.800005 -13.800005 -0.19667881 -0.071724048 -0.28146971 -0.23684266 -13.800005 0 1113800 -13.800005 -13.800005 -0.00066225763 0.0018069562 -0.0054593865 0.0016656574 -13.800005 0 1113900 -13.800005 -13.800005 0.0024396518 0.0036491115 -0.0071441393 0.010813983 -13.800005 0 1114000 -13.800005 -13.800005 0.00036512899 0.00032994913 0.00026174109 0.00050369674 -13.800005 0 1114100 -13.800005 -13.800005 -7.7712265e-05 -0.00010016996 -0.00011228793 -2.0678905e-05 -13.800005 0 1114101 -13.800005 -13.800005 -3.2386259e-06 3.6928042e-07 3.2319318e-06 -1.331709e-05 -13.800005 0 Loop time of 8.8744 on 1 procs for 516 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7999936636 -13.8000051175 -13.8000051175 Force two-norm initial, final = 0.0159456 5.83583e-08 Force max component initial, final = 0.0146181 4.30785e-08 Final line search alpha, max atom move = 1 4.30785e-08 Iterations, force evaluations = 516 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.676 | 8.676 | 8.676 | 0.0 | 97.76 Neigh | 0.007859 | 0.007859 | 0.007859 | 0.0 | 0.09 Comm | 0.05502 | 0.05502 | 0.05502 | 0.0 | 0.62 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.01 Other | | 0.1344 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137343 ave 137343 max 137343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137343 Ave neighs/atom = 1183.99 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114101 -13.8002 -13.8002 -0.2738541 0.20745269 -0.23532418 -0.7936908 -13.8002 0 1114200 -13.800201 -13.800201 -0.0094305467 -0.013024123 0.006221801 -0.021489318 -13.800201 0 1114300 -13.800201 -13.800201 0.00025815624 0.00052996924 0.0014858745 -0.001241375 -13.800201 0 1114400 -13.800201 -13.800201 0.0011438737 0.0023964317 0.0011859411 -0.00015075166 -13.800201 0 1114500 -13.800201 -13.800201 -0.00016707486 0.00019632445 0.00010229644 -0.00079984547 -13.800201 0 1114600 -13.800201 -13.800201 -0.00059969515 -0.00024584081 -0.0002939819 -0.0012592627 -13.800201 0 1114700 -13.800201 -13.800201 2.4998261e-06 2.6693704e-06 -4.8528936e-06 9.6830015e-06 -13.800201 0 1114800 -13.800201 -13.800201 7.8391051e-08 4.8630443e-08 9.2100416e-08 9.4442294e-08 -13.800201 0 1114900 -13.800201 -13.800201 3.0833758e-09 -7.2771731e-09 -5.2678106e-09 2.1795111e-08 -13.800201 0 1115000 -13.800201 -13.800201 -1.2807906e-09 -1.5586823e-09 -1.5513693e-09 -7.3232023e-10 -13.800201 0 1115052 -13.800201 -13.800201 3.9972091e-09 5.0750365e-09 5.1064323e-09 1.8101584e-09 -13.800201 0 Loop time of 16.2126 on 1 procs for 951 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8002003291 -13.8002007277 -13.8002007277 Force two-norm initial, final = 0.00281751 2.40538e-11 Force max component initial, final = 0.00256761 1.65193e-11 Final line search alpha, max atom move = 1 1.65193e-11 Iterations, force evaluations = 951 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.868 | 15.868 | 15.868 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097984 | 0.097984 | 0.097984 | 0.0 | 0.60 Output | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.00 Modify | 0.001677 | 0.001677 | 0.001677 | 0.0 | 0.01 Other | | 0.2441 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137309 ave 137309 max 137309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137309 Ave neighs/atom = 1183.7 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115052 -13.801584 -13.801584 -2.183924 1.3610728 -1.8926298 -6.0202149 -13.801584 0 1115100 -13.801604 -13.801604 -0.041669982 -0.082337621 -0.018446523 -0.024225804 -13.801604 0 1115200 -13.801605 -13.801605 -0.022237546 -0.037706254 -0.013700202 -0.015306183 -13.801605 0 1115300 -13.801605 -13.801605 0.039289784 -0.0062304225 0.071850167 0.052249608 -13.801605 0 1115400 -13.801605 -13.801605 0.018145009 0.037179028 0.013801097 0.0034549026 -13.801605 0 1115500 -13.801605 -13.801605 -0.00016923764 -0.00025050174 0.00018809169 -0.00044530287 -13.801605 0 1115589 -13.801605 -13.801605 0.00010247815 0.0003084839 0.00054953299 -0.00055058245 -13.801605 0 Loop time of 9.16768 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 = -13.8015835995 -13.8016048194 -13.8016048194 Force two-norm initial, final = 0.0212721 2.80454e-06 Force max component initial, final = 0.0194753 1.78115e-06 Final line search alpha, max atom move = 1 1.78115e-06 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9596 | 8.9596 | 8.9596 | 0.0 | 97.73 Neigh | 0.011349 | 0.011349 | 0.011349 | 0.0 | 0.12 Comm | 0.057295 | 0.057295 | 0.057295 | 0.0 | 0.62 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.01 Other | | 0.1383 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137349 ave 137349 max 137349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137349 Ave neighs/atom = 1184.04 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 : 1115589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115589 -13.804108 -13.804108 -3.9015228 2.6108323 -3.4449717 -10.870429 -13.804108 0 1115600 -13.804162 -13.804162 -5.3581218 -7.9084938 -0.42938635 -7.7364852 -13.804162 0 1115700 -13.804179 -13.804179 -0.0023175091 -0.00991036 0.0284352 -0.025477368 -13.804179 0 1115800 -13.804179 -13.804179 -0.00086590222 -0.0036122795 -0.00055516228 0.0015697351 -13.804179 0 1115900 -13.804179 -13.804179 -0.0020749378 -0.0015721032 -0.0045870826 -6.5627644e-05 -13.804179 0 1115944 -13.804179 -13.804179 -4.1680632e-07 2.469096e-06 -1.8873817e-06 -1.8321332e-06 -13.804179 0 Loop time of 6.05875 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.804108472 -13.8041787737 -13.8041787737 Force two-norm initial, final = 0.0385408 3.70655e-07 Force max component initial, final = 0.0351631 7.22893e-08 Final line search alpha, max atom move = 0.5 3.61446e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9047 | 5.9047 | 5.9047 | 0.0 | 97.46 Neigh | 0.023738 | 0.023738 | 0.023738 | 0.0 | 0.39 Comm | 0.037912 | 0.037912 | 0.037912 | 0.0 | 0.63 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.01 Other | | 0.09157 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137253 ave 137253 max 137253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137253 Ave neighs/atom = 1183.22 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 : 1115944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115944 -13.807688 -13.807688 -5.5298761 3.6808924 -5.0506457 -15.219875 -13.807688 0 1116000 -13.807825 -13.807825 -0.1493223 -0.20774967 -0.11008039 -0.13013684 -13.807825 0 1116100 -13.807828 -13.807828 0.0056428472 -0.059888585 0.1137357 -0.036918576 -13.807828 0 1116200 -13.807828 -13.807828 0.0077094258 0.016274195 0.0048869835 0.0019670992 -13.807828 0 1116300 -13.807828 -13.807828 0.00015902432 0.009545852 -0.013678279 0.0046095001 -13.807828 0 1116400 -13.807828 -13.807828 0.00057895543 0.00086780746 0.00010010566 0.00076895317 -13.807828 0 1116500 -13.807828 -13.807828 -0.0018920095 -0.0026510733 -0.0012184855 -0.0018064697 -13.807828 0 1116600 -13.807828 -13.807828 0.00022625682 0.00018360244 0.00027715374 0.00021801427 -13.807828 0 1116650 -13.807828 -13.807828 -1.4864509e-08 -7.1669296e-07 -2.1854209e-07 8.9064152e-07 -13.807828 0 Loop time of 11.9676 on 1 procs for 706 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8076879306 -13.8078275796 -13.8078275796 Force two-norm initial, final = 0.0541888 5.5958e-08 Force max component initial, final = 0.049226 1.23913e-08 Final line search alpha, max atom move = 0.5 6.19564e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.676 | 11.676 | 11.676 | 0.0 | 97.56 Neigh | 0.037352 | 0.037352 | 0.037352 | 0.0 | 0.31 Comm | 0.073932 | 0.073932 | 0.073932 | 0.0 | 0.62 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.001189 | 0.001189 | 0.001189 | 0.0 | 0.01 Other | | 0.179 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137245 ave 137245 max 137245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137245 Ave neighs/atom = 1183.15 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116650 -13.812145 -13.812145 -6.780376 4.8524047 -6.5911959 -18.602337 -13.812145 0 1116700 -13.812341 -13.812341 1.6708791 4.4101347 1.1979656 -0.59546292 -13.812341 0 1116800 -13.812357 -13.812357 0.013467812 0.0034263049 -0.1349009 0.17187804 -13.812357 0 1116900 -13.812358 -13.812358 -0.0044439844 -0.02794364 0.015993222 -0.0013815345 -13.812358 0 1117000 -13.812358 -13.812358 -0.0017028374 -0.0014429579 -0.0044682523 0.00080269796 -13.812358 0 1117100 -13.812358 -13.812358 0.0011637222 0.0001165056 0.00066820431 0.0027064566 -13.812358 0 1117200 -13.812358 -13.812358 -6.9450115e-06 -3.2150956e-05 -0.00052542403 0.00053673995 -13.812358 0 1117300 -13.812358 -13.812358 -0.00019785435 -0.00050996843 -9.4314743e-05 1.0720123e-05 -13.812358 0 1117400 -13.812358 -13.812358 2.687444e-05 -3.4953813e-05 -5.9183037e-05 0.00017476017 -13.812358 0 1117500 -13.812358 -13.812358 -1.9656838e-06 -4.3303623e-06 -4.0449543e-06 2.4782653e-06 -13.812358 0 1117600 -13.812358 -13.812358 -2.1652581e-07 -2.3497305e-07 -2.3188355e-07 -1.8272082e-07 -13.812358 0 1117684 -13.812358 -13.812358 4.7710158e-11 1.4085127e-10 3.8527249e-11 -3.6248042e-11 -13.812358 0 Loop time of 17.569 on 1 procs for 1034 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 = -13.8121453651 -13.8123579764 -13.8123579764 Force two-norm initial, final = 0.0669085 6.66746e-13 Force max component initial, final = 0.0601546 4.55324e-13 Final line search alpha, max atom move = 1 4.55324e-13 Iterations, force evaluations = 1034 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.139 | 17.139 | 17.139 | 0.0 | 97.56 Neigh | 0.053403 | 0.053403 | 0.053403 | 0.0 | 0.30 Comm | 0.11025 | 0.11025 | 0.11025 | 0.0 | 0.63 Output | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.00 Modify | 0.0018072 | 0.0018072 | 0.0018072 | 0.0 | 0.01 Other | | 0.2637 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137373 ave 137373 max 137373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137373 Ave neighs/atom = 1184.25 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 : 1117684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117684 -13.817148 -13.817148 -7.4300246 6.1644328 -8.0178247 -20.436682 -13.817148 0 1117700 -13.817365 -13.817365 3.1966891 4.6856353 -0.75835076 5.6627827 -13.817365 0 1117800 -13.817407 -13.817407 -0.35192434 -0.066594514 -0.35532024 -0.63385827 -13.817407 0 1117900 -13.817409 -13.817409 -0.034818359 0.045711213 0.090621306 -0.2407876 -13.817409 0 1118000 -13.817409 -13.817409 0.056330068 0.10279629 -0.12449069 0.19068461 -13.817409 0 1118100 -13.81741 -13.81741 -0.0032387726 -0.0062402997 -0.0016530732 -0.0018229447 -13.81741 0 1118200 -13.81741 -13.81741 -0.0010840682 0.001301748 -0.0040181713 -0.00053578142 -13.81741 0 1118300 -13.81741 -13.81741 -8.8037592e-05 -2.251353e-05 -0.00012404335 -0.0001175559 -13.81741 0 1118390 -13.81741 -13.81741 -2.0496182e-07 -1.6084124e-07 -2.1615471e-07 -2.3788951e-07 -13.81741 0 Loop time of 12.1544 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8171478638 -13.8174099879 -13.8174099879 Force two-norm initial, final = 0.0750171 2.60042e-08 Force max component initial, final = 0.0660712 5.88093e-09 Final line search alpha, max atom move = 0.5 2.94046e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.832 | 11.832 | 11.832 | 0.0 | 97.35 Neigh | 0.059444 | 0.059444 | 0.059444 | 0.0 | 0.49 Comm | 0.077927 | 0.077927 | 0.077927 | 0.0 | 0.64 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.0012774 | 0.0012774 | 0.0012774 | 0.0 | 0.01 Other | | 0.1831 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137512 ave 137512 max 137512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137512 Ave neighs/atom = 1185.45 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 : 1118390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118390 -13.822114 -13.822114 -7.2733473 7.4236128 -9.3026627 -19.940992 -13.822114 0 1118400 -13.822282 -13.822282 0.43440716 4.3829223 -0.63231166 -2.4473891 -13.822282 0 1118500 -13.822367 -13.822367 0.0055718243 0.0014892454 0.0044725033 0.010753724 -13.822367 0 1118600 -13.822368 -13.822368 -0.013537909 -0.012032209 -0.038765537 0.010184021 -13.822368 0 1118700 -13.822368 -13.822368 -0.00030061955 6.2761048e-05 0.00092847212 -0.0018930918 -13.822368 0 1118800 -13.822368 -13.822368 -0.00043928173 -3.737457e-05 -0.00088425813 -0.0003962125 -13.822368 0 1118900 -13.822368 -13.822368 -8.5043537e-06 0.00019326482 -0.00027621087 5.7432994e-05 -13.822368 0 1119000 -13.822368 -13.822368 1.4954779e-06 -6.2028105e-06 3.6733815e-06 7.0158626e-06 -13.822368 0 1119096 -13.822368 -13.822368 -6.73724e-08 -3.8732971e-08 -8.3817864e-08 -7.9566363e-08 -13.822368 0 Loop time of 12.1264 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8221139103 -13.8223675275 -13.8223675275 Force two-norm initial, final = 0.076287 1.66855e-08 Force max component initial, final = 0.0644527 3.514e-09 Final line search alpha, max atom move = 0.5 1.757e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.825 | 11.825 | 11.825 | 0.0 | 97.51 Neigh | 0.041639 | 0.041639 | 0.041639 | 0.0 | 0.34 Comm | 0.076087 | 0.076087 | 0.076087 | 0.0 | 0.63 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.00 Modify | 0.0012965 | 0.0012965 | 0.0012965 | 0.0 | 0.01 Other | | 0.1823 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137552 ave 137552 max 137552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137552 Ave neighs/atom = 1185.79 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 : 1119096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119096 -13.826126 -13.826126 -5.6912874 8.7889722 -10.097302 -15.765532 -13.826126 0 1119100 -13.826167 -13.826167 1.1874613 15.092384 3.0756911 -14.605691 -13.826167 0 1119200 -13.826285 -13.826285 0.21789627 -0.13615696 1.0572586 -0.26741283 -13.826285 0 1119300 -13.82629 -13.82629 0.088706312 0.2835772 -0.025306265 0.007848005 -13.82629 0 1119400 -13.82629 -13.82629 0.008547247 0.051242161 -0.01104722 -0.0145532 -13.82629 0 1119500 -13.82629 -13.82629 0.018717748 0.01236727 0.066543052 -0.022757078 -13.82629 0 1119600 -13.82629 -13.82629 -0.00018930904 -0.00032991017 -0.00041511867 0.00017710173 -13.82629 0 1119700 -13.82629 -13.82629 0.00010558956 0.00042150317 -0.00025182253 0.00014708804 -13.82629 0 1119800 -13.82629 -13.82629 6.9102594e-06 -0.0003912891 0.00029798373 0.00011403614 -13.82629 0 1119810 -13.82629 -13.82629 2.3017494e-06 7.1434952e-06 -1.3330575e-07 -1.0494138e-07 -13.82629 0 Loop time of 12.424 on 1 procs for 714 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.826126254 -13.8262902908 -13.8262902908 Force two-norm initial, final = 0.0677159 2.71745e-07 Force max component initial, final = 0.0509448 5.89992e-08 Final line search alpha, max atom move = 0.5 2.94996e-08 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.072 | 12.072 | 12.072 | 0.0 | 97.16 Neigh | 0.084972 | 0.084972 | 0.084972 | 0.0 | 0.68 Comm | 0.080385 | 0.080385 | 0.080385 | 0.0 | 0.65 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.0012822 | 0.0012822 | 0.0012822 | 0.0 | 0.01 Other | | 0.1853 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137496 ave 137496 max 137496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137496 Ave neighs/atom = 1185.31 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 : 1119810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119810 -13.827942 -13.827942 -2.4185493 9.9802948 -10.303294 -6.9326485 -13.827942 0 1119900 -13.827979 -13.827979 -0.065988031 -0.22793695 -0.19185125 0.22182411 -13.827979 0 1120000 -13.82798 -13.82798 0.053098832 -0.046333611 0.23163144 -0.026001336 -13.82798 0 1120100 -13.82798 -13.82798 -0.016484513 -0.0035361635 -0.028881561 -0.017035816 -13.82798 0 1120200 -13.82798 -13.82798 -0.0011903274 -0.0055150661 -0.0010717923 0.0030158761 -13.82798 0 1120300 -13.82798 -13.82798 -0.0010957509 0.0078397254 -0.0060713673 -0.0050556107 -13.82798 0 1120400 -13.82798 -13.82798 0.001693313 -0.005136034 0.012656741 -0.0024407683 -13.82798 0 1120500 -13.82798 -13.82798 -0.00025312662 -0.00053817861 -0.0011516036 0.00093040239 -13.82798 0 1120600 -13.82798 -13.82798 -0.00052999857 1.2528283e-05 -0.0012449027 -0.0003576213 -13.82798 0 1120695 -13.82798 -13.82798 -0.00014622774 6.9935946e-05 -5.3361819e-05 -0.00045525736 -13.82798 0 Loop time of 15.119 on 1 procs for 885 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8279419748 -13.8279803687 -13.8279803687 Force two-norm initial, final = 0.0517024 1.53697e-06 Force max component initial, final = 0.033288 1.4709e-06 Final line search alpha, max atom move = 1 1.4709e-06 Iterations, force evaluations = 885 1767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.783 | 14.783 | 14.783 | 0.0 | 97.78 Neigh | 0.012862 | 0.012862 | 0.012862 | 0.0 | 0.09 Comm | 0.093346 | 0.093346 | 0.093346 | 0.0 | 0.62 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0015497 | 0.0015497 | 0.0015497 | 0.0 | 0.01 Other | | 0.2278 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137537 ave 137537 max 137537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137537 Ave neighs/atom = 1185.66 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120695 -13.826313 -13.826313 2.5993332 10.66823 -9.6038187 6.7335885 -13.826313 0 1120700 -13.826337 -13.826337 -3.5743073 -6.5769553 0.82026654 -4.9662331 -13.826337 0 1120800 -13.826347 -13.826347 0.0024294953 -0.0021108582 -0.026777844 0.036177188 -13.826347 0 1120900 -13.826347 -13.826347 0.0062219048 0.029968501 0.011040643 -0.02234343 -13.826347 0 1121000 -13.826347 -13.826347 -0.0014373269 -0.0013649203 -0.0032612164 0.00031415592 -13.826347 0 1121100 -13.826347 -13.826347 0.00032528225 -0.0004822462 3.6878313e-05 0.0014212146 -13.826347 0 1121151 -13.826347 -13.826347 -0.00028108363 -0.00039236924 -0.00027281478 -0.00017806686 -13.826347 0 Loop time of 7.95418 on 1 procs for 456 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 = -13.8263128493 -13.8263467226 -13.8263467226 Force two-norm initial, final = 0.0514342 1.69987e-06 Force max component initial, final = 0.0344645 1.26741e-06 Final line search alpha, max atom move = 1 1.26741e-06 Iterations, force evaluations = 456 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7618 | 7.7618 | 7.7618 | 0.0 | 97.58 Neigh | 0.021862 | 0.021862 | 0.021862 | 0.0 | 0.27 Comm | 0.049322 | 0.049322 | 0.049322 | 0.0 | 0.62 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.01 Other | | 0.1202 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137521 ave 137521 max 137521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137521 Ave neighs/atom = 1185.53 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 : 1121151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121151 -13.820667 -13.820667 8.6474225 10.370215 -7.9990054 23.571058 -13.820667 0 1121200 -13.820964 -13.820964 -0.58218882 -0.58436302 -2.3124359 1.1502325 -13.820964 0 1121300 -13.820982 -13.820982 0.0019010643 0.055833968 -0.03916082 -0.010969955 -13.820982 0 1121400 -13.820983 -13.820983 0.053906967 -0.006578061 0.13366801 0.03463095 -13.820983 0 1121500 -13.820983 -13.820983 0.051945608 0.081556379 0.02608491 0.048195534 -13.820983 0 1121600 -13.820983 -13.820983 0.0016050436 0.00086668811 0.0050599615 -0.0011115188 -13.820983 0 1121700 -13.820983 -13.820983 -0.0021750887 -0.00019436362 -0.0026066843 -0.0037242181 -13.820983 0 1121800 -13.820983 -13.820983 -8.6184288e-07 -9.8282806e-07 -2.4918095e-06 8.8910891e-07 -13.820983 0 1121857 -13.820983 -13.820983 -9.6360456e-10 -1.9147631e-08 5.1684827e-09 1.1088335e-08 -13.820983 0 Loop time of 11.9973 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8206666503 -13.8209830336 -13.8209830336 Force two-norm initial, final = 0.08864 4.47966e-09 Force max component initial, final = 0.0761539 8.1596e-10 Final line search alpha, max atom move = 0.5 4.0798e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.706 | 11.706 | 11.706 | 0.0 | 97.57 Neigh | 0.034853 | 0.034853 | 0.034853 | 0.0 | 0.29 Comm | 0.074834 | 0.074834 | 0.074834 | 0.0 | 0.62 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0012434 | 0.0012434 | 0.0012434 | 0.0 | 0.01 Other | | 0.1805 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137502 ave 137502 max 137502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137502 Ave neighs/atom = 1185.36 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 : 1121857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121857 -13.811636 -13.811636 14.209869 8.8652815 -5.8722002 39.636526 -13.811636 0 1121900 -13.812425 -13.812425 -0.090163454 -0.58121862 0.13048835 0.1802399 -13.812425 0 1122000 -13.812466 -13.812466 -0.0035120881 0.06164293 0.091536663 -0.16371586 -13.812466 0 1122100 -13.812466 -13.812466 -0.0032119905 0.00061511534 -0.012266682 0.0020155953 -13.812466 0 1122200 -13.812467 -13.812467 -0.00029169619 0.0011986308 0.00075405431 -0.0028277736 -13.812467 0 1122300 -13.812467 -13.812467 0.0010329024 -0.00031713541 0.0024463547 0.00096948794 -13.812467 0 1122400 -13.812467 -13.812467 -4.8012657e-05 -0.0002439871 0.00012730415 -2.7355024e-05 -13.812467 0 1122500 -13.812467 -13.812467 4.2649835e-07 -8.1901497e-07 1.4496029e-06 6.4890711e-07 -13.812467 0 1122563 -13.812467 -13.812467 6.8041692e-10 2.0066212e-09 1.3606494e-10 -1.0143537e-10 -13.812467 0 Loop time of 12.127 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8116361995 -13.8124665176 -13.8124665176 Force two-norm initial, final = 0.135394 8.7159e-10 Force max component initial, final = 0.12809 1.73514e-10 Final line search alpha, max atom move = 0.5 8.67571e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.809 | 11.809 | 11.809 | 0.0 | 97.38 Neigh | 0.057711 | 0.057711 | 0.057711 | 0.0 | 0.48 Comm | 0.077105 | 0.077105 | 0.077105 | 0.0 | 0.64 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.0013392 | 0.0013392 | 0.0013392 | 0.0 | 0.01 Other | | 0.1813 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137374 ave 137374 max 137374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137374 Ave neighs/atom = 1184.26 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 : 1122563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122563 -13.800711 -13.800711 17.979101 6.5648377 -3.7948627 51.167327 -13.800711 0 1122600 -13.801943 -13.801943 -1.8349204 -1.5164812 -3.0641116 -0.92416851 -13.801943 0 1122700 -13.802015 -13.802015 0.15349504 0.1096748 0.10192947 0.24888085 -13.802015 0 1122800 -13.802018 -13.802018 -0.046827933 -0.0088713672 -0.093281185 -0.038331245 -13.802018 0 1122900 -13.802019 -13.802019 0.016600654 0.0071235657 0.012397161 0.030281234 -13.802019 0 1123000 -13.802019 -13.802019 -0.0013694043 -0.001112957 -0.00028193972 -0.0027133162 -13.802019 0 1123100 -13.802019 -13.802019 -0.00051163229 -0.00050158694 -0.00057391569 -0.00045939424 -13.802019 0 1123200 -13.802019 -13.802019 -2.9087918e-05 -3.7984564e-05 -6.0934698e-05 1.1655506e-05 -13.802019 0 1123269 -13.802019 -13.802019 -4.1167264e-07 -4.8875157e-07 -3.0720413e-07 -4.3906223e-07 -13.802019 0 Loop time of 12.1304 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8007113696 -13.8020186237 -13.8020186237 Force two-norm initial, final = 0.170805 5.30524e-08 Force max component initial, final = 0.165422 1.15517e-08 Final line search alpha, max atom move = 0.5 5.77585e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.777 | 11.777 | 11.777 | 0.0 | 97.09 Neigh | 0.090942 | 0.090942 | 0.090942 | 0.0 | 0.75 Comm | 0.078257 | 0.078257 | 0.078257 | 0.0 | 0.65 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.00 Modify | 0.0012195 | 0.0012195 | 0.0012195 | 0.0 | 0.01 Other | | 0.1822 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137214 ave 137214 max 137214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137214 Ave neighs/atom = 1182.88 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 : 1123269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123269 -13.789353 -13.789353 19.475155 3.8851927 -2.2251978 56.76547 -13.789353 0 1123300 -13.790757 -13.790757 -0.56890375 -1.7909577 0.5510634 -0.46681697 -13.790757 0 1123400 -13.790877 -13.790877 -0.64841668 -0.98893336 0.07856612 -1.0348828 -13.790877 0 1123500 -13.790885 -13.790885 0.35019281 0.020386755 0.4375308 0.59266087 -13.790885 0 1123600 -13.790891 -13.790891 -0.3846224 -0.22964428 -0.86824882 -0.05597411 -13.790891 0 1123700 -13.790897 -13.790897 -0.076405967 -0.034615396 -0.13988512 -0.054717387 -13.790897 0 1123800 -13.790898 -13.790898 -0.035335597 -0.097547943 -0.030052945 0.021594099 -13.790898 0 1123900 -13.790898 -13.790898 0.0095873381 0.049475666 0.0019483929 -0.022662044 -13.790898 0 1124000 -13.790898 -13.790898 -0.063365585 -0.089019558 -0.088176035 -0.012901161 -13.790898 0 1124100 -13.790898 -13.790898 -0.0037938966 0.0011374163 -0.0097853157 -0.0027337906 -13.790898 0 1124200 -13.790898 -13.790898 -0.0001838072 0.00028511861 -0.00032626862 -0.0005102716 -13.790898 0 1124300 -13.790898 -13.790898 -0.00013737431 0.00015089035 -7.7043421e-05 -0.00048596987 -13.790898 0 1124362 -13.790898 -13.790898 2.4710929e-07 -2.6561512e-06 1.270682e-05 -9.3093411e-06 -13.790898 0 Loop time of 18.8842 on 1 procs for 1093 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7893529364 -13.7908982362 -13.7908982362 Force two-norm initial, final = 0.188071 1.57108e-07 Force max component initial, final = 0.183617 4.11259e-08 Final line search alpha, max atom move = 0.5 2.05629e-08 Iterations, force evaluations = 1093 2179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.417 | 18.417 | 18.417 | 0.0 | 97.52 Neigh | 0.062242 | 0.062242 | 0.062242 | 0.0 | 0.33 Comm | 0.11802 | 0.11802 | 0.11802 | 0.0 | 0.62 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.00 Modify | 0.0018909 | 0.0018909 | 0.0018909 | 0.0 | 0.01 Other | | 0.285 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137072 ave 137072 max 137072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137072 Ave neighs/atom = 1181.66 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 : 1124362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124362 -13.778505 -13.778505 19.287199 1.5954756 -1.1010273 57.367147 -13.778505 0 1124400 -13.779956 -13.779956 4.6371916 6.71258 8.0267828 -0.82778796 -13.779956 0 1124500 -13.780039 -13.780039 0.021392966 -0.16090477 0.36677915 -0.14169548 -13.780039 0 1124600 -13.78004 -13.78004 -0.0065676289 -0.095218381 0.062541659 0.012973835 -13.78004 0 1124700 -13.78004 -13.78004 0.17551724 0.18404588 0.1997435 0.14276235 -13.78004 0 1124800 -13.78004 -13.78004 -0.0018869942 -0.0039276054 0.0013556224 -0.0030889997 -13.78004 0 1124900 -13.78004 -13.78004 -0.00023114812 -0.000607508 0.00074773098 -0.00083366733 -13.78004 0 1125000 -13.78004 -13.78004 -0.00065459461 -0.0004828057 -0.00059928674 -0.00088169138 -13.78004 0 1125100 -13.78004 -13.78004 -2.7530434e-05 -2.054046e-05 -2.2010371e-05 -4.0040473e-05 -13.78004 0 1125200 -13.78004 -13.78004 2.7281377e-06 6.2798955e-06 3.0134286e-06 -1.1089111e-06 -13.78004 0 1125300 -13.78004 -13.78004 2.6811295e-09 2.0338588e-09 -1.2627327e-08 1.8636856e-08 -13.78004 0 1125393 -13.78004 -13.78004 -1.9293771e-08 -2.1399544e-08 -3.3123555e-09 -3.3169413e-08 -13.78004 0 Loop time of 17.7287 on 1 procs for 1031 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7785049654 -13.7800401782 -13.7800401782 Force two-norm initial, final = 0.189582 1.30247e-10 Force max component initial, final = 0.185674 1.07349e-10 Final line search alpha, max atom move = 1 1.07349e-10 Iterations, force evaluations = 1031 2061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.261 | 17.261 | 17.261 | 0.0 | 97.36 Neigh | 0.083901 | 0.083901 | 0.083901 | 0.0 | 0.47 Comm | 0.11449 | 0.11449 | 0.11449 | 0.0 | 0.65 Output | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.00 Modify | 0.0018196 | 0.0018196 | 0.0018196 | 0.0 | 0.01 Other | | 0.267 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137088 ave 137088 max 137088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137088 Ave neighs/atom = 1181.79 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 : 1125393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125393 -13.768638 -13.768638 17.960968 -0.12193305 -0.45986926 54.464707 -13.768638 0 1125400 -13.769573 -13.769573 1.7749914 -0.0170364 -0.30249163 5.6445021 -13.769573 0 1125500 -13.76998 -13.76998 0.26794513 0.56368236 0.02163326 0.21851976 -13.76998 0 1125600 -13.769986 -13.769986 0.33432416 0.53470784 0.4770195 -0.0087548622 -13.769986 0 1125700 -13.76999 -13.76999 0.13597629 -0.080473574 0.36431582 0.12408663 -13.76999 0 1125800 -13.770003 -13.770003 0.0098766874 0.04803999 0.0072958174 -0.025705745 -13.770003 0 1125900 -13.770003 -13.770003 0.011094178 0.032426866 0.011512557 -0.01065689 -13.770003 0 1126000 -13.770003 -13.770003 0.013702379 -0.0022945188 0.026116481 0.017285175 -13.770003 0 1126100 -13.770003 -13.770003 -0.00091927202 0.0040785453 0.0095293928 -0.016365754 -13.770003 0 1126200 -13.770003 -13.770003 -0.0009811217 -0.0028640768 -0.00080249886 0.00072321055 -13.770003 0 1126300 -13.770003 -13.770003 -0.00090928694 -0.0018490804 -0.0028393064 0.0019605259 -13.770003 0 1126400 -13.770003 -13.770003 -4.0918623e-06 -5.6858491e-06 -4.1932185e-05 3.5342447e-05 -13.770003 0 1126450 -13.770003 -13.770003 -1.3896456e-08 -9.6880796e-08 8.9562457e-08 -3.4371028e-08 -13.770003 0 Loop time of 17.9961 on 1 procs for 1057 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7686377738 -13.7700029837 -13.7700029837 Force two-norm initial, final = 0.17989 1.4484e-08 Force max component initial, final = 0.176388 3.04719e-09 Final line search alpha, max atom move = 0.5 1.5236e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.55 | 17.55 | 17.55 | 0.0 | 97.52 Neigh | 0.059662 | 0.059662 | 0.059662 | 0.0 | 0.33 Comm | 0.1127 | 0.1127 | 0.1127 | 0.0 | 0.63 Output | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.00 Modify | 0.0017385 | 0.0017385 | 0.0017385 | 0.0 | 0.01 Other | | 0.2719 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137064 ave 137064 max 137064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137064 Ave neighs/atom = 1181.59 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 : 1126450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126450 -13.759938 -13.759938 16.056421 -1.2700227 -0.071279439 49.510565 -13.759938 0 1126500 -13.761026 -13.761026 -0.2943667 -0.53950587 -0.19657497 -0.14701924 -13.761026 0 1126600 -13.761062 -13.761062 -0.0095206765 -0.13886916 0.10320748 0.0070996529 -13.761062 0 1126700 -13.761062 -13.761062 0.037094397 0.041798286 0.064949843 0.0045350613 -13.761062 0 1126800 -13.761062 -13.761062 0.0066943639 -0.028738008 0.022726897 0.026094202 -13.761062 0 1126900 -13.761062 -13.761062 -0.0015969978 -0.0010903765 -0.0030069269 -0.00069368981 -13.761062 0 1127000 -13.761062 -13.761062 -0.00017718833 0.0004270924 0.00019852931 -0.0011571867 -13.761062 0 1127100 -13.761062 -13.761062 2.4930084e-05 6.4270128e-05 3.0637968e-05 -2.0117844e-05 -13.761062 0 1127156 -13.761062 -13.761062 -9.0339663e-09 1.643325e-07 -7.6331018e-08 -1.1510338e-07 -13.761062 0 Loop time of 12.1267 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7599383184 -13.7610623791 -13.7610623791 Force two-norm initial, final = 0.163575 3.35961e-08 Force max component initial, final = 0.16044 7.18982e-09 Final line search alpha, max atom move = 0.5 3.59491e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.794 | 11.794 | 11.794 | 0.0 | 97.26 Neigh | 0.066943 | 0.066943 | 0.066943 | 0.0 | 0.55 Comm | 0.079077 | 0.079077 | 0.079077 | 0.0 | 0.65 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.00 Modify | 0.0012925 | 0.0012925 | 0.0012925 | 0.0 | 0.01 Other | | 0.1852 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136887 ave 136887 max 136887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136887 Ave neighs/atom = 1180.06 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 : 1127156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127156 -13.762425 -13.762425 -2.2394674 -0.53390264 0.73968006 -6.9241795 -13.762425 0 1127200 -13.762449 -13.762449 0.25398611 0.26856502 0.56384732 -0.070453996 -13.762449 0 1127300 -13.76245 -13.76245 0.12084105 0.48537593 0.12679721 -0.24964997 -13.76245 0 1127400 -13.762451 -13.762451 0.0060811479 0.016765143 -0.036099662 0.037577962 -13.762451 0 1127500 -13.762451 -13.762451 0.00098169099 0.0041191732 0.013666995 -0.014841096 -13.762451 0 1127600 -13.762451 -13.762451 -0.0011304397 -0.0023109199 0.0017773405 -0.0028577397 -13.762451 0 1127700 -13.762451 -13.762451 -4.1324345e-05 -4.0535147e-05 -0.0001556371 7.2199213e-05 -13.762451 0 1127800 -13.762451 -13.762451 5.2642211e-05 0.00010849127 3.3875895e-05 1.5559467e-05 -13.762451 0 1127871 -13.762451 -13.762451 -2.9476709e-09 1.1404483e-06 -2.1684565e-06 1.0191651e-06 -13.762451 0 Loop time of 12.2547 on 1 procs for 715 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7624254125 -13.7624509227 -13.7624509227 Force two-norm initial, final = 0.0230553 9.66024e-09 Force max component initial, final = 0.0224505 7.03017e-09 Final line search alpha, max atom move = 0.5 3.51508e-09 Iterations, force evaluations = 715 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.977 | 11.977 | 11.977 | 0.0 | 97.73 Neigh | 0.015095 | 0.015095 | 0.015095 | 0.0 | 0.12 Comm | 0.075914 | 0.075914 | 0.075914 | 0.0 | 0.62 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0013006 | 0.0013006 | 0.0013006 | 0.0 | 0.01 Other | | 0.185 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136943 ave 136943 max 136943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136943 Ave neighs/atom = 1180.54 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 : 1127871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127871 -13.753832 -13.753832 13.924379 -1.9913903 0.30910619 43.455421 -13.753832 0 1127900 -13.754631 -13.754631 -0.32681336 -2.2635421 0.42200638 0.86109568 -13.754631 0 1128000 -13.7547 -13.7547 0.017616889 0.51944814 -0.18098969 -0.28560778 -13.7547 0 1128100 -13.754701 -13.754701 0.067045183 -0.06056226 0.14143355 0.12026426 -13.754701 0 1128200 -13.754701 -13.754701 -0.00012487876 0.0034914972 -0.0086014191 0.0047352855 -13.754701 0 1128300 -13.754701 -13.754701 1.3986611e-05 0.00044453889 -0.0019396174 0.0015370383 -13.754701 0 1128400 -13.754701 -13.754701 -0.00062677969 -0.0012152169 -0.00065832116 -6.8010105e-06 -13.754701 0 1128500 -13.754701 -13.754701 -0.00036521031 -0.00011028111 -0.00050780703 -0.00047754279 -13.754701 0 1128600 -13.754701 -13.754701 -0.00037869313 -0.00034048719 -0.00029741671 -0.00049817549 -13.754701 0 1128700 -13.754701 -13.754701 2.2789542e-07 -5.5768545e-06 -3.9987315e-06 1.0259272e-05 -13.754701 0 1128800 -13.754701 -13.754701 9.764165e-09 1.055815e-08 2.2469918e-09 1.6487354e-08 -13.754701 0 1128900 -13.754701 -13.754701 -1.3959147e-10 -9.5741436e-11 1.2943283e-10 -4.524658e-10 -13.754701 0 1129000 -13.754701 -13.754701 -1.6748476e-11 -1.6773849e-10 7.3973738e-11 4.3519318e-11 -13.754701 0 1129002 -13.754701 -13.754701 -7.5583385e-11 6.6701706e-12 -1.3311346e-10 -1.0030687e-10 -13.754701 0 Loop time of 19.3447 on 1 procs for 1131 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 = -13.753832377 -13.7547006225 -13.7547006225 Force two-norm initial, final = 0.143669 6.17517e-13 Force max component initial, final = 0.140884 4.31751e-13 Final line search alpha, max atom move = 1 4.31751e-13 Iterations, force evaluations = 1131 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.856 | 18.856 | 18.856 | 0.0 | 97.47 Neigh | 0.069968 | 0.069968 | 0.069968 | 0.0 | 0.36 Comm | 0.1235 | 0.1235 | 0.1235 | 0.0 | 0.64 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.00 Modify | 0.0021195 | 0.0021195 | 0.0021195 | 0.0 | 0.01 Other | | 0.2931 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136863 ave 136863 max 136863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136863 Ave neighs/atom = 1179.85 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 : 1129002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129002 -13.747495 -13.747495 11.815765 -2.1984509 0.36682832 37.278917 -13.747495 0 1129100 -13.748133 -13.748133 -0.003945995 -0.24778475 -0.078555182 0.31450195 -13.748133 0 1129200 -13.748138 -13.748138 0.010032683 0.019117509 0.025234944 -0.014254405 -13.748138 0 1129300 -13.748138 -13.748138 -0.0033717099 0.0098657015 -0.029698581 0.0097177495 -13.748138 0 1129400 -13.748138 -13.748138 0.0019403568 0.00024253238 0.0035264178 0.0020521202 -13.748138 0 1129500 -13.748138 -13.748138 3.7000857e-06 6.4288451e-06 7.9729719e-07 3.8741149e-06 -13.748138 0 1129600 -13.748138 -13.748138 -6.8166342e-08 -7.29521e-08 1.2581695e-07 -2.5736387e-07 -13.748138 0 1129700 -13.748138 -13.748138 -7.7644305e-07 -5.2855186e-07 -6.7631923e-07 -1.1244581e-06 -13.748138 0 1129712 -13.748138 -13.748138 8.5950341e-10 1.2147131e-08 -4.4516623e-08 3.4948002e-08 -13.748138 0 Loop time of 12.2168 on 1 procs for 710 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7474953278 -13.7481377355 -13.7481377355 Force two-norm initial, final = 0.123336 2.93303e-10 Force max component initial, final = 0.12092 1.44454e-10 Final line search alpha, max atom move = 0.5 7.2227e-11 Iterations, force evaluations = 710 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.878 | 11.878 | 11.878 | 0.0 | 97.23 Neigh | 0.073392 | 0.073392 | 0.073392 | 0.0 | 0.60 Comm | 0.078575 | 0.078575 | 0.078575 | 0.0 | 0.64 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0012612 | 0.0012612 | 0.0012612 | 0.0 | 0.01 Other | | 0.1848 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136767 ave 136767 max 136767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136767 Ave neighs/atom = 1179.03 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 : 1129712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129712 -13.742285 -13.742285 9.710403 -2.1647531 0.34219786 30.953764 -13.742285 0 1129800 -13.742723 -13.742723 0.31573222 0.31022748 0.40344124 0.23352793 -13.742723 0 1129900 -13.742727 -13.742727 0.29128799 0.3861221 0.30788241 0.17985947 -13.742727 0 1130000 -13.742729 -13.742729 0.1506898 0.27072163 0.21467299 -0.033325214 -13.742729 0 1130100 -13.742732 -13.742732 -0.23179771 -0.092010738 -0.31146385 -0.29191854 -13.742732 0 1130200 -13.742732 -13.742732 0.0051995565 0.0058514015 0.0080094273 0.0017378407 -13.742732 0 1130300 -13.742732 -13.742732 -0.0018232051 -0.0020704935 -0.0019239668 -0.0014751551 -13.742732 0 1130400 -13.742732 -13.742732 0.0042852948 0.0030983053 0.0024130899 0.0073444891 -13.742732 0 1130444 -13.742732 -13.742732 3.5839598e-07 5.4400126e-05 2.5809638e-05 -7.9134577e-05 -13.742732 0 Loop time of 12.4451 on 1 procs for 732 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7422848366 -13.7427319448 -13.7427319448 Force two-norm initial, final = 0.102486 5.29375e-07 Force max component initial, final = 0.100448 2.568e-07 Final line search alpha, max atom move = 0.5 1.284e-07 Iterations, force evaluations = 732 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.146 | 12.146 | 12.146 | 0.0 | 97.60 Neigh | 0.031492 | 0.031492 | 0.031492 | 0.0 | 0.25 Comm | 0.078097 | 0.078097 | 0.078097 | 0.0 | 0.63 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.00 Modify | 0.0014317 | 0.0014317 | 0.0014317 | 0.0 | 0.01 Other | | 0.1878 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136759 ave 136759 max 136759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136759 Ave neighs/atom = 1178.96 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 : 1130444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130444 -13.738142 -13.738142 7.6669916 -1.9677777 0.28433418 24.684418 -13.738142 0 1130500 -13.738423 -13.738423 0.12392279 0.10231066 0.046114207 0.2233435 -13.738423 0 1130600 -13.738431 -13.738431 0.029816739 0.034864012 0.033489047 0.021097158 -13.738431 0 1130700 -13.738431 -13.738431 0.0027160418 -0.0024268562 0.0019492101 0.0086257715 -13.738431 0 1130800 -13.738431 -13.738431 -0.0020757957 -0.0022900886 -0.0025002667 -0.0014370318 -13.738431 0 1130900 -13.738431 -13.738431 0.00014721607 -0.0013085301 0.00016691459 0.0015832637 -13.738431 0 1131000 -13.738431 -13.738431 4.8271449e-05 6.3702338e-05 4.3486141e-05 3.7625868e-05 -13.738431 0 1131100 -13.738431 -13.738431 -1.6454471e-07 7.0944862e-08 1.9681321e-07 -7.6139219e-07 -13.738431 0 1131193 -13.738431 -13.738431 -2.7711311e-09 3.3532787e-09 -6.9003459e-09 -4.7663262e-09 -13.738431 0 Loop time of 12.8449 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.7381424419 -13.7384309593 -13.7384309593 Force two-norm initial, final = 0.0817959 4.77694e-11 Force max component initial, final = 0.0801335 2.24069e-11 Final line search alpha, max atom move = 0.5 1.12034e-11 Iterations, force evaluations = 749 1495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.534 | 12.534 | 12.534 | 0.0 | 97.58 Neigh | 0.034676 | 0.034676 | 0.034676 | 0.0 | 0.27 Comm | 0.080738 | 0.080738 | 0.080738 | 0.0 | 0.63 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0013497 | 0.0013497 | 0.0013497 | 0.0 | 0.01 Other | | 0.1942 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136797 ave 136797 max 136797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136797 Ave neighs/atom = 1179.28 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 : 1131193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131193 -13.735015 -13.735015 5.7791802 -1.5724395 0.24443615 18.665544 -13.735015 0 1131200 -13.735124 -13.735124 -0.086269291 -0.46817486 -0.40290939 0.61227638 -13.735124 0 1131300 -13.735182 -13.735182 0.0027914314 -0.0040007829 -0.010831942 0.023207019 -13.735182 0 1131400 -13.735182 -13.735182 0.00024464302 0.00092893038 -0.0028114189 0.0026164175 -13.735182 0 1131500 -13.735182 -13.735182 0.0012585959 -0.00019439802 0.0012285507 0.0027416351 -13.735182 0 1131600 -13.735182 -13.735182 -7.3762617e-05 -0.00012309632 -2.4542682e-05 -7.3648855e-05 -13.735182 0 1131700 -13.735182 -13.735182 -6.1642913e-07 -1.6322094e-05 2.3434013e-05 -8.9612071e-06 -13.735182 0 1131800 -13.735182 -13.735182 2.2324733e-05 3.5523723e-05 1.2638458e-05 1.8812019e-05 -13.735182 0 1131899 -13.735182 -13.735182 -1.1179431e-06 -4.0766141e-07 -1.3945753e-07 -2.8067102e-06 -13.735182 0 Loop time of 11.9554 on 1 procs for 706 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7350145485 -13.7351817147 -13.7351817147 Force two-norm initial, final = 0.0618768 3.30109e-08 Force max component initial, final = 0.0606128 9.11431e-09 Final line search alpha, max atom move = 0.5 4.55715e-09 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.67 | 11.67 | 11.67 | 0.0 | 97.61 Neigh | 0.023602 | 0.023602 | 0.023602 | 0.0 | 0.20 Comm | 0.068305 | 0.068305 | 0.068305 | 0.0 | 0.57 Output | 0.013358 | 0.013358 | 0.013358 | 0.0 | 0.11 Modify | 0.0010686 | 0.0010686 | 0.0010686 | 0.0 | 0.01 Other | | 0.179 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136733 ave 136733 max 136733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136733 Ave neighs/atom = 1178.73 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 : 1131899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131899 -13.732858 -13.732858 3.9303356 -1.1673558 0.13358216 12.824781 -13.732858 0 1131900 -13.732862 -13.732862 -2.439079 -3.0899743 -2.6937956 -1.533467 -13.732862 0 1132000 -13.732938 -13.732938 0.030750248 0.042971057 0.0022875379 0.046992148 -13.732938 0 1132100 -13.732938 -13.732938 0.04284459 0.059946402 0.023000207 0.04558716 -13.732938 0 1132200 -13.732938 -13.732938 0.0045645537 0.0053162287 0.0048391127 0.0035383196 -13.732938 0 1132254 -13.732938 -13.732938 -8.1993389e-06 -7.9570874e-06 -2.2111809e-06 -1.4429748e-05 -13.732938 0 Loop time of 5.57117 on 1 procs for 355 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7328579807 -13.7329382495 -13.7329382495 Force two-norm initial, final = 0.0425411 1.24699e-06 Force max component initial, final = 0.0416559 2.71454e-07 Final line search alpha, max atom move = 0.5 1.35727e-07 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4335 | 5.4335 | 5.4335 | 0.0 | 97.53 Neigh | 0.025078 | 0.025078 | 0.025078 | 0.0 | 0.45 Comm | 0.031609 | 0.031609 | 0.031609 | 0.0 | 0.57 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.01 Other | | 0.08043 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136677 ave 136677 max 136677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136677 Ave neighs/atom = 1178.25 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 : 1132254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132254 -13.731642 -13.731642 2.215668 -0.65643136 0.084881115 7.2185541 -13.731642 0 1132300 -13.731667 -13.731667 0.015041495 -0.03750972 0.13772085 -0.055086644 -13.731667 0 1132400 -13.731668 -13.731668 -0.014547145 -0.021674014 -0.04996229 0.027994869 -13.731668 0 1132500 -13.731668 -13.731668 0.0092720815 0.015112263 0.002306317 0.010397664 -13.731668 0 1132600 -13.731668 -13.731668 0.00076874212 0.0099456139 -0.0051491064 -0.0024902811 -13.731668 0 1132700 -13.731668 -13.731668 0.0011001185 0.00098263248 0.0010055682 0.0013121547 -13.731668 0 1132800 -13.731668 -13.731668 -5.1424231e-05 0.0001681038 0.00024074344 -0.00056311994 -13.731668 0 1132900 -13.731668 -13.731668 -0.00047121972 -0.00064702246 -0.00062205138 -0.00014458533 -13.731668 0 1132975 -13.731668 -13.731668 -1.6636026e-07 1.2859492e-05 8.8973488e-06 -2.2255922e-05 -13.731668 0 Loop time of 11.2599 on 1 procs for 721 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7316419853 -13.7316678161 -13.7316678161 Force two-norm initial, final = 0.0239455 1.73932e-07 Force max component initial, final = 0.0234503 7.23011e-08 Final line search alpha, max atom move = 0.5 3.61505e-08 Iterations, force evaluations = 721 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.018 | 11.018 | 11.018 | 0.0 | 97.85 Neigh | 0.01554 | 0.01554 | 0.01554 | 0.0 | 0.14 Comm | 0.062465 | 0.062465 | 0.062465 | 0.0 | 0.55 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.01 Other | | 0.1632 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136653 ave 136653 max 136653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136653 Ave neighs/atom = 1178.04 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 : 1132975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132975 -13.731348 -13.731348 0.55368525 -0.14080323 0.0084693223 1.7933896 -13.731348 0 1133000 -13.731349 -13.731349 -0.069130527 -0.088307627 0.28592972 -0.40501367 -13.731349 0 1133100 -13.731349 -13.731349 -0.00047370082 -0.0016987597 -0.0027073656 0.0029850228 -13.731349 0 1133200 -13.731349 -13.731349 -0.0032692014 -0.0048068517 -0.0011667878 -0.0038339648 -13.731349 0 1133300 -13.731349 -13.731349 -0.00029129765 7.8684338e-06 -0.002572979 0.0016912176 -13.731349 0 1133400 -13.731349 -13.731349 -8.0722218e-05 -7.2985799e-05 7.9159847e-05 -0.0002483407 -13.731349 0 1133500 -13.731349 -13.731349 1.1560683e-06 -3.2088375e-05 -1.8407336e-05 5.3963915e-05 -13.731349 0 1133600 -13.731349 -13.731349 4.6223754e-08 1.429543e-07 4.4608609e-08 -4.8891652e-08 -13.731349 0 1133699 -13.731349 -13.731349 -8.4016695e-10 -6.0466851e-10 -1.1913329e-09 -7.2449943e-10 -13.731349 0 Loop time of 11.4868 on 1 procs for 724 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7313477857 -13.7313494054 -13.7313494054 Force two-norm initial, final = 0.00594276 6.45154e-12 Force max component initial, final = 0.00582658 3.87063e-12 Final line search alpha, max atom move = 0.5 1.93532e-12 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.252 | 11.252 | 11.252 | 0.0 | 97.96 Neigh | 0.0038528 | 0.0038528 | 0.0038528 | 0.0 | 0.03 Comm | 0.062669 | 0.062669 | 0.062669 | 0.0 | 0.55 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.01 Other | | 0.1672 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136607 ave 136607 max 136607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136607 Ave neighs/atom = 1177.65 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133699 -13.731971 -13.731971 -1.1045465 0.28496338 -0.083941322 -3.5146615 -13.731971 0 1133700 -13.731971 -13.731971 0.46280544 0.79416619 0.65047006 -0.05621993 -13.731971 0 1133800 -13.731977 -13.731977 0.0010432844 -0.0024019396 0.0025975415 0.0029342514 -13.731977 0 1133900 -13.731977 -13.731977 -0.0022448878 -0.0032188871 -0.0020380723 -0.0014777041 -13.731977 0 1134000 -13.731977 -13.731977 7.0468818e-05 0.00016648284 8.1194167e-05 -3.6270551e-05 -13.731977 0 1134054 -13.731977 -13.731977 -1.0337417e-08 -8.8311409e-08 8.7986842e-08 -3.0687685e-08 -13.731977 0 Loop time of 5.59119 on 1 procs for 355 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7319708176 -13.7319770861 -13.7319770861 Force two-norm initial, final = 0.0116489 2.05828e-08 Force max component initial, final = 0.0114191 5.16372e-09 Final line search alpha, max atom move = 0.5 2.58186e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4746 | 5.4746 | 5.4746 | 0.0 | 97.91 Neigh | 0.0038722 | 0.0038722 | 0.0038722 | 0.0 | 0.07 Comm | 0.030802 | 0.030802 | 0.030802 | 0.0 | 0.55 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.01 Other | | 0.08145 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136695 ave 136695 max 136695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136695 Ave neighs/atom = 1178.41 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134054 -13.733523 -13.733523 -2.6204736 0.84809393 -0.13103494 -8.5784799 -13.733523 0 1134100 -13.733561 -13.733561 -0.046333492 -0.024323942 -0.048207008 -0.066469527 -13.733561 0 1134200 -13.733562 -13.733562 0.00036621917 -0.0064118152 0.0040283556 0.0034821171 -13.733562 0 1134300 -13.733562 -13.733562 0.0002850756 -0.0021829621 0.001694292 0.0013438969 -13.733562 0 1134400 -13.733562 -13.733562 2.7699773e-05 -0.00015079089 0.00013808758 9.580263e-05 -13.733562 0 1134407 -13.733562 -13.733562 1.7999764e-06 1.2081234e-05 -9.525133e-06 2.8438278e-06 -13.733562 0 Loop time of 5.53448 on 1 procs for 353 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7335233867 -13.7335622912 -13.7335622912 Force two-norm initial, final = 0.0284842 2.10262e-07 Force max component initial, final = 0.0278701 5.26797e-08 Final line search alpha, max atom move = 0.5 2.63398e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4079 | 5.4079 | 5.4079 | 0.0 | 97.71 Neigh | 0.015489 | 0.015489 | 0.015489 | 0.0 | 0.28 Comm | 0.030567 | 0.030567 | 0.030567 | 0.0 | 0.55 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.01 Other | | 0.08007 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136711 ave 136711 max 136711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136711 Ave neighs/atom = 1178.54 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 : 1134407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134407 -13.73603 -13.73603 -4.1967331 1.2441492 -0.17850653 -13.655842 -13.73603 0 1134500 -13.736127 -13.736127 -0.20547752 -0.4499679 -0.17329873 0.0068340761 -13.736127 0 1134600 -13.736128 -13.736128 0.10309735 0.12194079 -0.0099557024 0.19730695 -13.736128 0 1134700 -13.736129 -13.736129 0.081738224 0.048123081 0.0012446115 0.19584698 -13.736129 0 1134800 -13.73613 -13.73613 -0.0069922724 -0.00050456257 0.026570271 -0.047042526 -13.73613 0 1134900 -13.73613 -13.73613 0.00029593109 0.0045707369 -0.0023885533 -0.0012943903 -13.73613 0 1134910 -13.73613 -13.73613 -0.00069720012 -0.0023925533 -0.0018248006 0.0021257535 -13.73613 0 Loop time of 7.86451 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 = -13.7360299444 -13.7361297679 -13.7361297679 Force two-norm initial, final = 0.0453025 1.20784e-05 Force max component initial, final = 0.0443605 7.77054e-06 Final line search alpha, max atom move = 1 7.77054e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6952 | 7.6952 | 7.6952 | 0.0 | 97.85 Neigh | 0.012189 | 0.012189 | 0.012189 | 0.0 | 0.15 Comm | 0.043253 | 0.043253 | 0.043253 | 0.0 | 0.55 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.01 Other | | 0.1132 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136759 ave 136759 max 136759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136759 Ave neighs/atom = 1178.96 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 : 1134910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134910 -13.739527 -13.739527 -5.7898908 1.5356069 -0.25050564 -18.654774 -13.739527 0 1135000 -13.739716 -13.739716 0.58498465 0.8714427 0.94915048 -0.06563924 -13.739716 0 1135100 -13.739717 -13.739717 -0.012167703 -0.012644439 -0.012080717 -0.011777952 -13.739717 0 1135200 -13.739717 -13.739717 -0.00060369722 -0.002535929 -0.0024780588 0.0032028962 -13.739717 0 1135300 -13.739717 -13.739717 0.00042486284 0.00077851935 0.00023730789 0.00025876127 -13.739717 0 1135400 -13.739717 -13.739717 1.4819139e-05 5.7069614e-06 2.7413057e-05 1.1337399e-05 -13.739717 0 1135500 -13.739717 -13.739717 -3.3747666e-07 -1.0028318e-05 9.1080173e-06 -9.212885e-08 -13.739717 0 1135600 -13.739717 -13.739717 -8.2195916e-06 -2.4472136e-05 7.6365289e-06 -7.823168e-06 -13.739717 0 1135616 -13.739717 -13.739717 -1.9047201e-08 -3.5317424e-08 2.0672085e-08 -4.2496264e-08 -13.739717 0 Loop time of 11.017 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.739526955 -13.7397165604 -13.7397165604 Force two-norm initial, final = 0.061835 1.76244e-08 Force max component initial, final = 0.060588 4.39084e-09 Final line search alpha, max atom move = 0.5 2.19542e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.756 | 10.756 | 10.756 | 0.0 | 97.63 Neigh | 0.038841 | 0.038841 | 0.038841 | 0.0 | 0.35 Comm | 0.061875 | 0.061875 | 0.061875 | 0.0 | 0.56 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.00 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.01 Other | | 0.159 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136775 ave 136775 max 136775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136775 Ave neighs/atom = 1179.09 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 : 1135616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135616 -13.744063 -13.744063 -7.3716443 1.7413825 -0.303342 -23.552973 -13.744063 0 1135700 -13.744361 -13.744361 -0.40273606 -0.46890207 -0.9325175 0.19321139 -13.744361 0 1135800 -13.744367 -13.744367 -0.2596383 0.034383655 -0.16374554 -0.649553 -13.744367 0 1135900 -13.744368 -13.744368 -0.21469645 -0.16545309 -0.093435811 -0.38520045 -13.744368 0 1136000 -13.744371 -13.744371 0.096142155 0.14868584 0.18434053 -0.044599904 -13.744371 0 1136100 -13.744372 -13.744372 0.035714785 0.019342767 0.038128271 0.049673317 -13.744372 0 1136200 -13.744372 -13.744372 -0.0090734689 0.0094082931 -0.016011628 -0.020617072 -13.744372 0 1136300 -13.744372 -13.744372 0.0018786882 -0.010301766 0.010871723 0.0050661074 -13.744372 0 1136400 -13.744372 -13.744372 0.0027772505 -0.0027513086 0.0011474772 0.0099355828 -13.744372 0 1136500 -13.744372 -13.744372 0.00021472278 0.0003113876 0.00011211615 0.00022066458 -13.744372 0 1136600 -13.744372 -13.744372 2.5987579e-07 9.9305722e-07 4.1355147e-07 -6.2698131e-07 -13.744372 0 1136693 -13.744372 -13.744372 -5.6126978e-09 1.2687488e-09 -5.0539488e-09 -1.3052893e-08 -13.744372 0 Loop time of 16.8618 on 1 procs for 1077 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7440629726 -13.7443715993 -13.7443715993 Force two-norm initial, final = 0.0780166 3.28979e-10 Force max component initial, final = 0.0764768 7.73188e-11 Final line search alpha, max atom move = 0.5 3.86594e-11 Iterations, force evaluations = 1077 2151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.477 | 16.477 | 16.477 | 0.0 | 97.72 Neigh | 0.046055 | 0.046055 | 0.046055 | 0.0 | 0.27 Comm | 0.093488 | 0.093488 | 0.093488 | 0.0 | 0.55 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.01 Other | | 0.2436 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136801 ave 136801 max 136801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136801 Ave neighs/atom = 1179.32 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 : 1136693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136693 -13.749692 -13.749692 -8.9675159 1.7974986 -0.32806383 -28.371983 -13.749692 0 1136700 -13.749993 -13.749993 -1.0663657 -1.300289 -1.3079693 -0.59083888 -13.749993 0 1136800 -13.750148 -13.750148 0.0012765905 0.18833771 -0.086069489 -0.098438446 -13.750148 0 1136900 -13.750149 -13.750149 0.018910409 -0.0021272244 0.026205886 0.032652566 -13.750149 0 1137000 -13.750149 -13.750149 0.021425898 0.00078100847 0.043722507 0.019774178 -13.750149 0 1137100 -13.750149 -13.750149 -0.0065061941 -0.0086361075 -0.023071916 0.012189442 -13.750149 0 1137200 -13.750149 -13.750149 0.00013651094 6.4392083e-05 5.4477821e-05 0.0002906629 -13.750149 0 1137300 -13.750149 -13.750149 8.2659556e-06 2.958219e-05 3.9657618e-05 -4.4441941e-05 -13.750149 0 1137400 -13.750149 -13.750149 -7.6677495e-07 -7.6755308e-07 -7.6421112e-07 -7.6856064e-07 -13.750149 0 1137407 -13.750149 -13.750149 -5.5527086e-09 -3.9540298e-08 -1.2270107e-08 3.515228e-08 -13.750149 0 Loop time of 11.1875 on 1 procs for 714 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7496916262 -13.7501486785 -13.7501486785 Force two-norm initial, final = 0.0939027 2.84798e-09 Force max component initial, final = 0.0920939 5.29678e-10 Final line search alpha, max atom move = 0.5 2.64839e-10 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.913 | 10.913 | 10.913 | 0.0 | 97.54 Neigh | 0.04787 | 0.04787 | 0.04787 | 0.0 | 0.43 Comm | 0.063809 | 0.063809 | 0.063809 | 0.0 | 0.57 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.01 Other | | 0.1621 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136865 ave 136865 max 136865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136865 Ave neighs/atom = 1179.87 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 : 1137407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137407 -13.756463 -13.756463 -10.579561 1.6460722 -0.33754938 -33.047207 -13.756463 0 1137500 -13.75709 -13.75709 -0.23231438 -0.1814478 -0.74135958 0.22586424 -13.75709 0 1137600 -13.757095 -13.757095 -0.042949344 -0.092122681 -0.22216424 0.1854389 -13.757095 0 1137700 -13.757096 -13.757096 0.14857786 0.042939792 0.14921939 0.25357441 -13.757096 0 1137800 -13.757096 -13.757096 0.0057785679 -0.0014998579 0.013271752 0.00556381 -13.757096 0 1137900 -13.757096 -13.757096 3.250411e-06 0.00057532896 -0.0005590567 -6.5210257e-06 -13.757096 0 1138000 -13.757096 -13.757096 0.0002748535 -0.00064804579 0.00081634815 0.00065625813 -13.757096 0 1138100 -13.757096 -13.757096 5.7548938e-06 -2.8463477e-07 3.7257886e-05 -1.970857e-05 -13.757096 0 1138123 -13.757096 -13.757096 -2.8718426e-07 -4.1601038e-06 -3.8477823e-06 7.1463333e-06 -13.757096 0 Loop time of 11.3222 on 1 procs for 716 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7564630747 -13.7570957656 -13.7570957656 Force two-norm initial, final = 0.10928 5.05499e-08 Force max component initial, final = 0.107227 2.31875e-08 Final line search alpha, max atom move = 0.5 1.15938e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.006 | 11.006 | 11.006 | 0.0 | 97.21 Neigh | 0.08494 | 0.08494 | 0.08494 | 0.0 | 0.75 Comm | 0.066133 | 0.066133 | 0.066133 | 0.0 | 0.58 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.01 Other | | 0.1641 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136945 ave 136945 max 136945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136945 Ave neighs/atom = 1180.56 Neighbor list builds = 43 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 : 1138123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138123 -13.764402 -13.764402 -11.991388 1.4339893 -0.22572786 -37.182425 -13.764402 0 1138200 -13.765216 -13.765216 0.49848144 -0.89620755 3.6357012 -1.2440493 -13.765216 0 1138300 -13.765226 -13.765226 -0.064293676 -0.050403479 -0.067063578 -0.075413971 -13.765226 0 1138400 -13.765227 -13.765227 -0.087208137 -0.16776169 -0.065369124 -0.028493595 -13.765227 0 1138500 -13.765227 -13.765227 -0.10049072 0.098409425 -0.054734046 -0.34514754 -13.765227 0 1138600 -13.765228 -13.765228 0.0030371131 0.00040871973 -0.014953456 0.023656075 -13.765228 0 1138700 -13.765228 -13.765228 0.010512928 0.049544074 -0.031167189 0.013161898 -13.765228 0 1138800 -13.765228 -13.765228 0.0030496273 0.011041781 -0.0078443936 0.0059514941 -13.765228 0 1138900 -13.765228 -13.765228 -0.0042931419 -0.0068981632 -0.0026672535 -0.0033140088 -13.765228 0 1139000 -13.765228 -13.765228 -0.00010004361 -0.00039205088 -0.00020993713 0.00030185718 -13.765228 0 1139100 -13.765228 -13.765228 -7.1966743e-06 -1.7230306e-05 2.6479877e-05 -3.0839594e-05 -13.765228 0 1139178 -13.765228 -13.765228 1.9459403e-06 9.4366508e-07 7.6604088e-07 4.1281149e-06 -13.765228 0 Loop time of 16.6281 on 1 procs for 1055 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7644019822 -13.7652277585 -13.7652277585 Force two-norm initial, final = 0.122902 1.78315e-08 Force max component initial, final = 0.120588 1.33883e-08 Final line search alpha, max atom move = 0.5 6.69417e-09 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.222 | 16.222 | 16.222 | 0.0 | 97.56 Neigh | 0.068942 | 0.068942 | 0.068942 | 0.0 | 0.41 Comm | 0.093861 | 0.093861 | 0.093861 | 0.0 | 0.56 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0011315 | 0.0011315 | 0.0011315 | 0.0 | 0.01 Other | | 0.2416 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136943 ave 136943 max 136943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136943 Ave neighs/atom = 1180.54 Neighbor list builds = 35 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139178 -13.773472 -13.773472 -13.376459 0.81050599 -0.067814843 -40.872068 -13.773472 0 1139200 -13.774365 -13.774365 -1.4242237 -2.1822741 -1.2334607 -0.85693617 -13.774365 0 1139300 -13.774493 -13.774493 -0.014022066 -0.042076492 -0.053664807 0.053675101 -13.774493 0 1139400 -13.774493 -13.774493 -0.070697561 -0.048152586 0.057053468 -0.22099357 -13.774493 0 1139500 -13.774493 -13.774493 0.07600537 0.15241182 0.11443346 -0.038829167 -13.774493 0 1139600 -13.774493 -13.774493 0.00071516644 0.0007782133 0.0025604011 -0.0011931151 -13.774493 0 1139700 -13.774493 -13.774493 0.00069656069 0.0010248243 0.0013550398 -0.00029018211 -13.774493 0 1139800 -13.774493 -13.774493 3.3184697e-05 5.9447304e-05 -4.2430005e-05 8.2536791e-05 -13.774493 0 1139882 -13.774493 -13.774493 3.0618106e-08 -9.5849862e-07 1.7962256e-06 -7.4587267e-07 -13.774493 0 Loop time of 11.0885 on 1 procs for 704 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7734715266 -13.7744932634 -13.7744932634 Force two-norm initial, final = 0.135017 7.92816e-09 Force max component initial, final = 0.132486 5.81947e-09 Final line search alpha, max atom move = 1 5.81947e-09 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.765 | 10.765 | 10.765 | 0.0 | 97.08 Neigh | 0.096882 | 0.096882 | 0.096882 | 0.0 | 0.87 Comm | 0.065121 | 0.065121 | 0.065121 | 0.0 | 0.59 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.01 Other | | 0.1605 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137052 ave 137052 max 137052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137052 Ave neighs/atom = 1181.48 Neighbor list builds = 49 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139882 -13.783522 -13.783522 -14.496104 -0.22208059 0.26675112 -43.532982 -13.783522 0 1139900 -13.784527 -13.784527 0.59118386 0.11593902 0.63463709 1.0229755 -13.784527 0 1140000 -13.784704 -13.784704 -0.21269189 -0.032555771 -0.29003288 -0.31548703 -13.784704 0 1140100 -13.784706 -13.784706 0.048344984 -0.26972084 0.14940904 0.26534675 -13.784706 0 1140200 -13.784706 -13.784706 -0.0022167112 0.042951222 0.0075726897 -0.057174046 -13.784706 0 1140300 -13.784707 -13.784707 0.002999084 0.0034267214 4.2118899e-05 0.0055284116 -13.784707 0 1140400 -13.784707 -13.784707 0.0010668504 -0.0013833091 0.005537875 -0.00095401463 -13.784707 0 1140500 -13.784707 -13.784707 -0.001070738 -0.0067501594 0.0033812434 0.00015670207 -13.784707 0 1140600 -13.784707 -13.784707 4.3771969e-05 4.018637e-05 -0.00029551304 0.00038664257 -13.784707 0 1140700 -13.784707 -13.784707 -7.3995517e-06 -6.6689751e-05 -3.5716053e-05 8.0207149e-05 -13.784707 0 1140800 -13.784707 -13.784707 -3.5031295e-06 -5.1535745e-06 -3.4390804e-06 -1.9167338e-06 -13.784707 0 1140900 -13.784707 -13.784707 -2.398094e-09 -2.0671987e-09 -5.7570609e-10 -4.5513773e-09 -13.784707 0 1141000 -13.784707 -13.784707 1.9799185e-09 1.5874382e-09 5.4607403e-09 -1.1084229e-09 -13.784707 0 1141095 -13.784707 -13.784707 2.3120564e-10 7.7926115e-09 -1.9510099e-09 -5.1479846e-09 -13.784707 0 Loop time of 19.0241 on 1 procs for 1213 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 = -13.7835215888 -13.7847065329 -13.7847065329 Force two-norm initial, final = 0.143777 3.10764e-11 Force max component initial, final = 0.141031 2.52273e-11 Final line search alpha, max atom move = 1 2.52273e-11 Iterations, force evaluations = 1213 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.534 | 18.534 | 18.534 | 0.0 | 97.42 Neigh | 0.10789 | 0.10789 | 0.10789 | 0.0 | 0.57 Comm | 0.10782 | 0.10782 | 0.10782 | 0.0 | 0.57 Output | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.00 Modify | 0.0012417 | 0.0012417 | 0.0012417 | 0.0 | 0.01 Other | | 0.2732 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137124 ave 137124 max 137124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137124 Ave neighs/atom = 1182.1 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 : 1141095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141095 -13.794194 -13.794194 -15.018629 -1.6058113 0.90328103 -44.353356 -13.794194 0 1141100 -13.795013 -13.795013 3.1971299 12.249482 13.095051 -15.753143 -13.795013 0 1141200 -13.795434 -13.795434 -1.5577449 -3.2009087 -0.46499761 -1.0073284 -13.795434 0 1141300 -13.79545 -13.79545 -0.076182044 -0.28187392 0.30941163 -0.25608384 -13.79545 0 1141400 -13.795451 -13.795451 -0.075775483 -0.12833148 -0.15536624 0.056371272 -13.795451 0 1141500 -13.795451 -13.795451 0.097392356 0.057726836 0.19225152 0.042198709 -13.795451 0 1141600 -13.795451 -13.795451 -0.0055925511 -0.0078751537 -0.013076246 0.0041737468 -13.795451 0 1141700 -13.795451 -13.795451 -0.00016306383 0.0037420558 -0.0011346101 -0.0030966371 -13.795451 0 1141800 -13.795451 -13.795451 3.5481855e-07 2.2628906e-08 1.7450155e-06 -7.0318877e-07 -13.795451 0 1141900 -13.795451 -13.795451 4.4092488e-06 1.5507608e-05 -8.1608586e-06 5.8809969e-06 -13.795451 0 1142000 -13.795451 -13.795451 -2.1340309e-08 -5.9049488e-06 6.54396e-06 -7.030321e-07 -13.795451 0 1142008 -13.795451 -13.795451 4.5124148e-05 1.2165865e-05 7.5227365e-05 4.7979216e-05 -13.795451 0 Loop time of 14.3855 on 1 procs for 913 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 = -13.7941943557 -13.7954513754 -13.7954513754 Force two-norm initial, final = 0.146609 2.92108e-07 Force max component initial, final = 0.143603 2.43429e-07 Final line search alpha, max atom move = 1 2.43429e-07 Iterations, force evaluations = 913 1823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.974 | 13.974 | 13.974 | 0.0 | 97.14 Neigh | 0.12081 | 0.12081 | 0.12081 | 0.0 | 0.84 Comm | 0.083779 | 0.083779 | 0.083779 | 0.0 | 0.58 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.01 Other | | 0.2061 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137310 ave 137310 max 137310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137310 Ave neighs/atom = 1183.71 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 : 1142008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142008 -13.80481 -13.80481 -14.652797 -3.4357527 1.8995379 -42.422175 -13.80481 0 1142100 -13.805947 -13.805947 -0.60083424 -0.91802323 -1.5760082 0.69152872 -13.805947 0 1142200 -13.805976 -13.805976 0.14605563 0.31519528 0.14711478 -0.024143177 -13.805976 0 1142300 -13.805977 -13.805977 0.012497407 0.0066583572 0.0093489181 0.021484946 -13.805977 0 1142400 -13.805977 -13.805977 -0.0091534292 -0.016219645 -0.01764117 0.006400527 -13.805977 0 1142500 -13.805977 -13.805977 0.0053647506 0.004716084 0.0044981518 0.006880016 -13.805977 0 1142600 -13.805977 -13.805977 -4.9739322e-05 8.5650625e-05 7.4285872e-05 -0.00030915446 -13.805977 0 1142700 -13.805977 -13.805977 -4.1086608e-06 -6.0935092e-06 -7.8804577e-06 1.6479845e-06 -13.805977 0 1142768 -13.805977 -13.805977 1.2566513e-06 2.9778382e-07 2.4097465e-06 1.0624236e-06 -13.805977 0 Loop time of 12.0331 on 1 procs for 760 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 = -13.8048101299 -13.8059766483 -13.8059766483 Force two-norm initial, final = 0.140691 8.75472e-09 Force max component initial, final = 0.137269 7.79315e-09 Final line search alpha, max atom move = 1 7.79315e-09 Iterations, force evaluations = 760 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.711 | 11.711 | 11.711 | 0.0 | 97.33 Neigh | 0.080361 | 0.080361 | 0.080361 | 0.0 | 0.67 Comm | 0.068457 | 0.068457 | 0.068457 | 0.0 | 0.57 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.01 Other | | 0.1719 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137350 ave 137350 max 137350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137350 Ave neighs/atom = 1184.05 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 : 1142768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142768 -13.814289 -13.814289 -12.926927 -5.5849719 3.3798906 -36.5757 -13.814289 0 1142800 -13.815066 -13.815066 -0.14826546 -7.905401 3.5963503 3.8642544 -13.815066 0 1142900 -13.815153 -13.815153 0.047437485 -0.35839095 0.66881486 -0.16811146 -13.815153 0 1143000 -13.815157 -13.815157 0.3929595 -0.47288069 -0.12170134 1.7734605 -13.815157 0 1143100 -13.815158 -13.815158 0.024152911 0.046199908 0.0044590239 0.021799802 -13.815158 0 1143200 -13.815158 -13.815158 0.0064402217 0.0055146063 0.0040221514 0.0097839073 -13.815158 0 1143300 -13.815158 -13.815158 -0.0020882592 -0.0022899915 -0.00078850562 -0.0031862806 -13.815158 0 1143400 -13.815158 -13.815158 8.6626083e-06 0.00011259493 -0.00012468478 3.8077675e-05 -13.815158 0 1143494 -13.815158 -13.815158 5.8935934e-08 2.4725578e-07 -9.5266038e-08 2.4818057e-08 -13.815158 0 Loop time of 11.4654 on 1 procs for 726 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8142888375 -13.8151579327 -13.8151579327 Force two-norm initial, final = 0.122645 3.90213e-09 Force max component initial, final = 0.118286 8.85114e-10 Final line search alpha, max atom move = 0.5 4.42557e-10 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.159 | 11.159 | 11.159 | 0.0 | 97.33 Neigh | 0.076219 | 0.076219 | 0.076219 | 0.0 | 0.66 Comm | 0.065496 | 0.065496 | 0.065496 | 0.0 | 0.57 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.01 Other | | 0.1637 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137502 ave 137502 max 137502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137502 Ave neighs/atom = 1185.36 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 : 1143494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143494 -13.821263 -13.821263 -9.3994883 -7.5047283 5.3809833 -26.07472 -13.821263 0 1143500 -13.821551 -13.821551 -6.0140585 -6.7279425 -5.2992344 -6.0149987 -13.821551 0 1143600 -13.821691 -13.821691 0.29905713 0.44872066 0.50167143 -0.053220711 -13.821691 0 1143700 -13.821694 -13.821694 -0.0060612102 -0.17809777 -0.21409422 0.37400835 -13.821694 0 1143800 -13.821696 -13.821696 -0.17348769 -0.14734062 0.053853289 -0.42697573 -13.821696 0 1143900 -13.821701 -13.821701 0.020977852 -0.075977014 0.31579405 -0.17688348 -13.821701 0 1144000 -13.821701 -13.821701 -0.014135227 0.022033998 -0.02770698 -0.036732699 -13.821701 0 1144100 -13.821701 -13.821701 -0.037739685 -0.049675909 -0.023108031 -0.040435114 -13.821701 0 1144200 -13.821701 -13.821701 0.0034578804 0.0032430828 0.0030765703 0.0040539881 -13.821701 0 1144300 -13.821701 -13.821701 -0.0012499566 -0.0001046724 -0.0029698066 -0.00067539085 -13.821701 0 1144400 -13.821701 -13.821701 0.00040494577 0.00098832684 0.0010190066 -0.0007924961 -13.821701 0 1144500 -13.821701 -13.821701 -3.5060136e-05 -0.00076555761 0.00044835183 0.00021202537 -13.821701 0 1144571 -13.821701 -13.821701 -7.4321374e-07 -6.4541427e-05 1.8077251e-05 4.4234535e-05 -13.821701 0 Loop time of 16.9621 on 1 procs for 1077 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8212628311 -13.8217010382 -13.8217010382 Force two-norm initial, final = 0.0911698 6.81221e-07 Force max component initial, final = 0.0842868 2.08575e-07 Final line search alpha, max atom move = 0.5 1.04288e-07 Iterations, force evaluations = 1077 2149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.566 | 16.566 | 16.566 | 0.0 | 97.66 Neigh | 0.055645 | 0.055645 | 0.055645 | 0.0 | 0.33 Comm | 0.094541 | 0.094541 | 0.094541 | 0.0 | 0.56 Output | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.00 Modify | 0.0010915 | 0.0010915 | 0.0010915 | 0.0 | 0.01 Other | | 0.2446 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137470 ave 137470 max 137470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137470 Ave neighs/atom = 1185.09 Neighbor list builds = 29 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 : 1144571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144571 -13.824588 -13.824588 -4.4647864 -8.9922701 7.5429695 -11.945058 -13.824588 0 1144600 -13.824664 -13.824664 -0.19025265 1.1296095 -1.4400305 -0.26033692 -13.824664 0 1144700 -13.824679 -13.824679 0.024756969 0.065342247 -0.16941607 0.17834474 -13.824679 0 1144800 -13.824681 -13.824681 -0.012396591 -0.040081482 0.003243076 -0.00035136864 -13.824681 0 1144900 -13.824681 -13.824681 0.010548105 0.0067496552 0.020550785 0.0043438759 -13.824681 0 1145000 -13.824681 -13.824681 0.00056861937 0.00212138 0.00071009958 -0.0011256215 -13.824681 0 1145100 -13.824681 -13.824681 -7.5985741e-05 -9.4053503e-05 -0.00038539192 0.0002514882 -13.824681 0 1145200 -13.824681 -13.824681 -6.1007541e-05 -0.00034269364 -0.00012944017 0.00028911119 -13.824681 0 1145277 -13.824681 -13.824681 3.6424409e-08 6.6355089e-07 -3.5494193e-07 -1.9933573e-07 -13.824681 0 Loop time of 11.1709 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8245877181 -13.8246811399 -13.8246811399 Force two-norm initial, final = 0.0547405 2.89689e-08 Force max component initial, final = 0.0386004 6.21441e-09 Final line search alpha, max atom move = 0.5 3.1072e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.898 | 10.898 | 10.898 | 0.0 | 97.56 Neigh | 0.048093 | 0.048093 | 0.048093 | 0.0 | 0.43 Comm | 0.0628 | 0.0628 | 0.0628 | 0.0 | 0.56 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.01 Other | | 0.1608 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137526 ave 137526 max 137526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137526 Ave neighs/atom = 1185.57 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 : 1145277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145277 -13.82406 -13.82406 0.86959784 -9.5687413 9.3073914 2.8701434 -13.82406 0 1145300 -13.824072 -13.824072 0.003064516 0.31155806 -0.16713722 -0.13522729 -13.824072 0 1145400 -13.824072 -13.824072 0.037438721 0.016270053 0.044837705 0.051208405 -13.824072 0 1145500 -13.824072 -13.824072 0.0079354389 -0.0095331091 0.0072199062 0.02611952 -13.824072 0 1145600 -13.824072 -13.824072 -0.0024081172 0.0051268438 -0.027018184 0.014666988 -13.824072 0 1145700 -13.824072 -13.824072 -0.00046644854 -0.0020101129 -0.0039306563 0.0045414236 -13.824072 0 1145800 -13.824072 -13.824072 9.0068228e-05 -0.0050523442 -0.00086596731 0.0061885162 -13.824072 0 1145900 -13.824072 -13.824072 -1.5463943e-05 -0.00028613187 7.5879866e-05 0.00016386018 -13.824072 0 1145983 -13.824072 -13.824072 -9.8486333e-08 -4.1376152e-07 5.6653827e-07 -4.4823574e-07 -13.824072 0 Loop time of 11.0825 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.824060473 -13.8240719551 -13.8240719551 Force two-norm initial, final = 0.0441598 1.7071e-07 Force max component initial, final = 0.030917 4.43385e-08 Final line search alpha, max atom move = 0.5 2.21692e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.861 | 10.861 | 10.861 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06006 | 0.06006 | 0.06006 | 0.0 | 0.54 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.01 Other | | 0.1602 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137654 ave 137654 max 137654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137654 Ave neighs/atom = 1186.67 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145983 -13.820597 -13.820597 5.1807765 -9.3055343 10.124095 14.723768 -13.820597 0 1146000 -13.820709 -13.820709 -1.0786326 -1.3107915 0.23681621 -2.1619226 -13.820709 0 1146100 -13.820728 -13.820728 0.027207149 0.07210131 0.047992318 -0.038472181 -13.820728 0 1146200 -13.820728 -13.820728 0.0015737182 0.003717645 0.0019384859 -0.00093497627 -13.820728 0 1146300 -13.820728 -13.820728 0.00014786736 -0.00012511157 0.00027861103 0.00029010262 -13.820728 0 1146338 -13.820728 -13.820728 -2.812594e-07 6.2274083e-07 -7.4954202e-08 -1.3915648e-06 -13.820728 0 Loop time of 5.65374 on 1 procs for 355 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8205971401 -13.8207282621 -13.8207282621 Force two-norm initial, final = 0.0658906 2.65747e-07 Force max component initial, final = 0.0475744 5.95212e-08 Final line search alpha, max atom move = 0.5 2.97606e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5169 | 5.5169 | 5.5169 | 0.0 | 97.58 Neigh | 0.02278 | 0.02278 | 0.02278 | 0.0 | 0.40 Comm | 0.031999 | 0.031999 | 0.031999 | 0.0 | 0.57 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.00 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.01 Other | | 0.08154 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137958 ave 137958 max 137958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137958 Ave neighs/atom = 1189.29 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 : 1146338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146338 -13.815589 -13.815589 7.7933097 -8.3575409 9.9594697 21.778 -13.815589 0 1146400 -13.815853 -13.815853 0.021938418 0.074321277 0.086602652 -0.095108675 -13.815853 0 1146500 -13.815857 -13.815857 0.0086208039 0.019485232 -0.017793528 0.024170708 -13.815857 0 1146600 -13.815857 -13.815857 -0.0096253965 0.0072419015 -0.053529586 0.017411495 -13.815857 0 1146700 -13.815857 -13.815857 -0.00034263651 -0.0027492094 0.00066342435 0.0010578755 -13.815857 0 1146800 -13.815857 -13.815857 -0.00024445753 -0.0001411662 0.00059149847 -0.0011837049 -13.815857 0 1146900 -13.815857 -13.815857 0.0001073957 0.00071226045 -0.00042479233 3.471898e-05 -13.815857 0 1147000 -13.815857 -13.815857 7.6353819e-05 0.0008974645 -0.00055698027 -0.00011142277 -13.815857 0 1147100 -13.815857 -13.815857 -1.8337687e-05 1.727497e-05 5.594686e-05 -0.00012823489 -13.815857 0 1147200 -13.815857 -13.815857 0.00012305845 0.00022859952 0.00015351973 -1.294391e-05 -13.815857 0 1147300 -13.815857 -13.815857 3.3318125e-05 1.9259913e-05 2.8099569e-05 5.2594894e-05 -13.815857 0 1147395 -13.815857 -13.815857 -4.2783038e-09 -1.8833164e-08 8.7124043e-09 -2.7141515e-09 -13.815857 0 Loop time of 16.6202 on 1 procs for 1057 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8155889853 -13.8158574981 -13.8158574981 Force two-norm initial, final = 0.0833295 4.95792e-09 Force max component initial, final = 0.0703784 1.31308e-09 Final line search alpha, max atom move = 0.5 6.56539e-10 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.254 | 16.254 | 16.254 | 0.0 | 97.80 Neigh | 0.033326 | 0.033326 | 0.033326 | 0.0 | 0.20 Comm | 0.091603 | 0.091603 | 0.091603 | 0.0 | 0.55 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.00 Modify | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.01 Other | | 0.24 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137702 ave 137702 max 137702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137702 Ave neighs/atom = 1187.09 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 : 1147395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147395 -13.810209 -13.810209 8.7098905 -7.1226721 9.0302476 24.222096 -13.810209 0 1147400 -13.810374 -13.810374 -31.40211 -47.05656 -27.261215 -19.888555 -13.810374 0 1147500 -13.810524 -13.810524 -0.2708892 -0.019648411 -0.37548889 -0.41753031 -13.810524 0 1147600 -13.810527 -13.810527 -0.084706749 0.090237393 -0.14346941 -0.20088823 -13.810527 0 1147700 -13.810528 -13.810528 -0.15033019 -0.23893981 -0.002979899 -0.20907085 -13.810528 0 1147800 -13.810529 -13.810529 -0.019088547 -0.011639634 -0.0011508495 -0.044475158 -13.810529 0 1147900 -13.810529 -13.810529 -0.0030079049 0.0048850646 -0.0044855351 -0.0094232441 -13.810529 0 1148000 -13.810529 -13.810529 -0.0024843952 0.0014812995 0.0010219508 -0.0099564358 -13.810529 0 1148100 -13.810529 -13.810529 -8.6820241e-06 0.00085123748 -0.00087624157 -1.0419796e-06 -13.810529 0 1148175 -13.810529 -13.810529 0.00084124525 0.00056886682 0.00085158526 0.0011032837 -13.810529 0 Loop time of 12.2929 on 1 procs for 780 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8102086643 -13.8105289874 -13.8105289874 Force two-norm initial, final = 0.0882313 4.97244e-06 Force max component initial, final = 0.078295 3.56603e-06 Final line search alpha, max atom move = 1 3.56603e-06 Iterations, force evaluations = 780 1559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.006 | 12.006 | 12.006 | 0.0 | 97.67 Neigh | 0.04152 | 0.04152 | 0.04152 | 0.0 | 0.34 Comm | 0.068058 | 0.068058 | 0.068058 | 0.0 | 0.55 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.01 Other | | 0.1759 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137463 ave 137463 max 137463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137463 Ave neighs/atom = 1185.03 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 : 1148175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148175 -13.805203 -13.805203 8.2761829 -5.8039115 7.621102 23.011358 -13.805203 0 1148200 -13.805458 -13.805458 0.28036268 0.2315861 0.31460828 0.29489366 -13.805458 0 1148300 -13.805489 -13.805489 -0.21126998 -0.081748514 -0.41747914 -0.13458229 -13.805489 0 1148400 -13.80549 -13.80549 -0.12239276 -0.034916483 -0.23932636 -0.092935441 -13.80549 0 1148500 -13.80549 -13.80549 -0.018018288 -0.031309756 0.00089054434 -0.023635652 -13.80549 0 1148600 -13.80549 -13.80549 -0.0035963859 0.042708695 -0.020568897 -0.032928956 -13.80549 0 1148700 -13.80549 -13.80549 0.035982243 0.038191145 0.036460676 0.033294909 -13.80549 0 1148800 -13.80549 -13.80549 -0.00025060194 -0.0084811577 0.0049082431 0.0028211088 -13.80549 0 1148900 -13.80549 -13.80549 -0.0094167503 -0.011863033 -0.012395548 -0.0039916694 -13.80549 0 1149000 -13.80549 -13.80549 0.00043475918 0.0011234667 0.00095039841 -0.00076958756 -13.80549 0 1149100 -13.80549 -13.80549 -2.668761e-05 -7.8215148e-05 -7.7634055e-05 7.5786374e-05 -13.80549 0 1149200 -13.80549 -13.80549 -9.6182474e-06 2.1977288e-05 1.6085295e-05 -6.6917325e-05 -13.80549 0 1149237 -13.80549 -13.80549 -1.3491883e-09 -5.6671299e-07 -4.343944e-07 9.9705982e-07 -13.80549 0 Loop time of 16.6239 on 1 procs for 1062 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8052030292 -13.8054897793 -13.8054897793 Force two-norm initial, final = 0.0820879 7.13428e-09 Force max component initial, final = 0.0744011 3.22358e-09 Final line search alpha, max atom move = 0.5 1.61179e-09 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.249 | 16.249 | 16.249 | 0.0 | 97.75 Neigh | 0.041719 | 0.041719 | 0.041719 | 0.0 | 0.25 Comm | 0.092248 | 0.092248 | 0.092248 | 0.0 | 0.55 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.0010965 | 0.0010965 | 0.0010965 | 0.0 | 0.01 Other | | 0.2394 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137343 ave 137343 max 137343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137343 Ave neighs/atom = 1183.99 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 : 1149237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149237 -13.800987 -13.800987 7.0718034 -4.4987674 6.0447736 19.669404 -13.800987 0 1149300 -13.801193 -13.801193 -0.1075482 -0.0035437967 -0.32693449 0.0078336711 -13.801193 0 1149400 -13.801196 -13.801196 -0.031780954 -0.06027041 -0.047847873 0.01277542 -13.801196 0 1149500 -13.801196 -13.801196 0.00087122779 0.0078920454 0.009459006 -0.014737368 -13.801196 0 1149600 -13.801196 -13.801196 0.0047191728 0.00092833343 -0.0063653188 0.019594504 -13.801196 0 1149700 -13.801196 -13.801196 -0.0017262887 0.0040058025 -0.0036191522 -0.0055655163 -13.801196 0 1149800 -13.801196 -13.801196 -2.1444756e-05 -5.3535032e-05 1.6002088e-05 -2.6801325e-05 -13.801196 0 1149900 -13.801196 -13.801196 1.7661318e-06 7.1875944e-07 2.4499498e-06 2.1296862e-06 -13.801196 0 1149949 -13.801196 -13.801196 -2.5659784e-08 -2.5063641e-08 -2.5772256e-08 -2.6143455e-08 -13.801196 0 Loop time of 11.1458 on 1 procs for 712 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8009869801 -13.8011957833 -13.8011957833 Force two-norm initial, final = 0.0693964 2.56832e-10 Force max component initial, final = 0.0636122 8.45469e-11 Final line search alpha, max atom move = 0.5 4.22735e-11 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.897 | 10.897 | 10.897 | 0.0 | 97.77 Neigh | 0.026472 | 0.026472 | 0.026472 | 0.0 | 0.24 Comm | 0.06109 | 0.06109 | 0.06109 | 0.0 | 0.55 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.01 Other | | 0.1604 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137319 ave 137319 max 137319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137319 Ave neighs/atom = 1183.78 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 : 1149949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149949 -13.797773 -13.797773 5.4196864 -3.2295619 4.3710879 15.117533 -13.797773 0 1150000 -13.797894 -13.797894 -0.0014385882 0.009146127 -0.018202782 0.0047408901 -13.797894 0 1150100 -13.797897 -13.797897 0.031622023 0.01250435 0.0056988888 0.07666283 -13.797897 0 1150200 -13.797897 -13.797897 -0.0044396276 -0.0305065 0.001699422 0.015488195 -13.797897 0 1150300 -13.797897 -13.797897 -0.007660642 -0.010094272 -0.0091647284 -0.0037229257 -13.797897 0 1150400 -13.797897 -13.797897 -5.6639078e-05 -6.373863e-05 -1.6979116e-05 -8.9199488e-05 -13.797897 0 1150500 -13.797897 -13.797897 6.1060577e-05 7.9434082e-05 3.3136203e-05 7.0611444e-05 -13.797897 0 1150600 -13.797897 -13.797897 -5.4497433e-06 -4.5475499e-06 -4.4935139e-06 -7.308166e-06 -13.797897 0 1150655 -13.797897 -13.797897 1.5926997e-09 3.5274728e-09 5.3275321e-10 7.1787304e-10 -13.797897 0 Loop time of 11.1232 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7977733188 -13.7978969406 -13.7978969406 Force two-norm initial, final = 0.0529401 4.13997e-10 Force max component initial, final = 0.0489021 9.86473e-11 Final line search alpha, max atom move = 0.5 4.93237e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.874 | 10.874 | 10.874 | 0.0 | 97.76 Neigh | 0.0251 | 0.0251 | 0.0251 | 0.0 | 0.23 Comm | 0.061836 | 0.061836 | 0.061836 | 0.0 | 0.56 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.01 Other | | 0.1611 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137287 ave 137287 max 137287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137287 Ave neighs/atom = 1183.51 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 : 1150655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150655 -13.795667 -13.795667 3.5204687 -2.09387 2.7587272 9.896549 -13.795667 0 1150700 -13.795718 -13.795718 -0.15647914 0.47226159 -1.0512698 0.10957076 -13.795718 0 1150800 -13.79572 -13.79572 0.20687279 0.2022531 0.18995487 0.2284104 -13.79572 0 1150900 -13.79572 -13.79572 -0.051170841 -0.034433699 -0.0071515408 -0.11192728 -13.79572 0 1151000 -13.79572 -13.79572 -0.0057560785 0.033894672 -0.079335175 0.028172267 -13.79572 0 1151100 -13.79572 -13.79572 -0.00079737594 -0.033626007 0.0049556554 0.026278224 -13.79572 0 1151200 -13.79572 -13.79572 -0.0013303324 -0.00042729992 0.0047178664 -0.0082815636 -13.79572 0 1151300 -13.79572 -13.79572 -0.00032396817 -0.0027629374 0.0012629668 0.00052806606 -13.79572 0 1151379 -13.79572 -13.79572 0.00039671228 0.00038138125 0.00032705306 0.00048170253 -13.79572 0 Loop time of 11.4314 on 1 procs for 724 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.79566653 -13.7957202514 -13.7957202514 Force two-norm initial, final = 0.0345607 2.25766e-06 Force max component initial, final = 0.032019 1.55846e-06 Final line search alpha, max atom move = 1 1.55846e-06 Iterations, force evaluations = 724 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.182 | 11.182 | 11.182 | 0.0 | 97.81 Neigh | 0.019878 | 0.019878 | 0.019878 | 0.0 | 0.17 Comm | 0.063278 | 0.063278 | 0.063278 | 0.0 | 0.55 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.01 Other | | 0.1657 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137239 ave 137239 max 137239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137239 Ave neighs/atom = 1183.09 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 : 1151379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151379 -13.794714 -13.794714 1.6517943 -0.89323051 1.2988978 4.5497157 -13.794714 0 1151400 -13.794724 -13.794724 0.0019221123 0.10725053 -0.020364821 -0.08111937 -13.794724 0 1151500 -13.794725 -13.794725 0.029521982 0.071744751 0.046456337 -0.029635143 -13.794725 0 1151600 -13.794725 -13.794725 -0.041024226 -0.052269204 -0.032898473 -0.037905002 -13.794725 0 1151700 -13.794725 -13.794725 -0.0024408677 -0.0026075528 -0.00097219901 -0.0037428512 -13.794725 0 1151800 -13.794725 -13.794725 3.9733231e-05 -0.00029220138 -4.4933222e-05 0.00045633429 -13.794725 0 1151876 -13.794725 -13.794725 0.00024627142 4.9009273e-05 0.00027035197 0.00041945303 -13.794725 0 Loop time of 7.80904 on 1 procs for 497 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 = -13.7947140496 -13.7947253394 -13.7947253394 Force two-norm initial, final = 0.0158657 1.62435e-06 Force max component initial, final = 0.0147217 1.35724e-06 Final line search alpha, max atom move = 1 1.35724e-06 Iterations, force evaluations = 497 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.645 | 7.645 | 7.645 | 0.0 | 97.90 Neigh | 0.0087707 | 0.0087707 | 0.0087707 | 0.0 | 0.11 Comm | 0.042617 | 0.042617 | 0.042617 | 0.0 | 0.55 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.01 Other | | 0.112 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137263 ave 137263 max 137263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137263 Ave neighs/atom = 1183.3 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151876 -13.794933 -13.794933 -0.3043748 0.20627037 -0.24234562 -0.87704914 -13.794933 0 1151900 -13.794933 -13.794933 0.12243364 0.12551641 0.084733204 0.15705131 -13.794933 0 1152000 -13.794933 -13.794933 0.0028696729 -0.0072595598 -0.013966482 0.02983506 -13.794933 0 1152100 -13.794933 -13.794933 0.0015085863 0.0018001066 -0.00010117323 0.0028268254 -13.794933 0 1152200 -13.794933 -13.794933 0.00091233759 0.0020085106 0.00068615922 4.2342901e-05 -13.794933 0 1152262 -13.794933 -13.794933 -1.0012099e-05 -8.5661363e-06 -1.1984308e-05 -9.485853e-06 -13.794933 0 Loop time of 5.91107 on 1 procs for 386 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7949329105 -13.7949333761 -13.7949333761 Force two-norm initial, final = 0.00307904 7.68417e-07 Force max component initial, final = 0.00283807 1.75407e-07 Final line search alpha, max atom move = 0.5 8.77034e-08 Iterations, force evaluations = 386 769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7934 | 5.7934 | 5.7934 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032353 | 0.032353 | 0.032353 | 0.0 | 0.55 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.01 Other | | 0.08476 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137253 ave 137253 max 137253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137253 Ave neighs/atom = 1183.22 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152262 -13.796318 -13.796318 -2.1874555 1.3014657 -1.6881573 -6.1756749 -13.796318 0 1152300 -13.796338 -13.796338 0.031678674 0.0087226373 0.051064016 0.035249368 -13.796338 0 1152400 -13.79634 -13.79634 0.10815664 0.050787727 0.18952468 0.084157523 -13.79634 0 1152500 -13.79634 -13.79634 0.051498895 0.07848547 0.04658008 0.029431136 -13.79634 0 1152600 -13.79634 -13.79634 0.018516043 0.022746947 0.028648433 0.0041527498 -13.79634 0 1152700 -13.79634 -13.79634 0.0085650605 0.014273097 -0.001080331 0.012502415 -13.79634 0 1152800 -13.79634 -13.79634 -0.00030718661 0.00024301884 0.0015279103 -0.002692489 -13.79634 0 1152900 -13.79634 -13.79634 -4.4340741e-05 -9.9193155e-05 -3.005589e-05 -3.7731789e-06 -13.79634 0 1152968 -13.79634 -13.79634 -3.8570961e-08 -2.9756159e-08 -2.9074249e-08 -5.6882475e-08 -13.79634 0 Loop time of 10.8588 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7963182494 -13.7963401024 -13.7963401024 Force two-norm initial, final = 0.0215341 6.68968e-09 Force max component initial, final = 0.0199838 1.474e-09 Final line search alpha, max atom move = 0.5 7.37002e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.636 | 10.636 | 10.636 | 0.0 | 97.95 Neigh | 0.0075312 | 0.0075312 | 0.0075312 | 0.0 | 0.07 Comm | 0.058649 | 0.058649 | 0.058649 | 0.0 | 0.54 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.00 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.01 Other | | 0.156 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137333 ave 137333 max 137333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137333 Ave neighs/atom = 1183.91 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152968 -13.798842 -13.798842 -3.9239645 2.4043375 -3.071374 -11.104857 -13.798842 0 1153000 -13.798909 -13.798909 -0.12421981 -0.84175661 0.94048513 -0.47138796 -13.798909 0 1153100 -13.798913 -13.798913 0.0045735189 0.071882148 -0.1120577 0.053896104 -13.798913 0 1153200 -13.798914 -13.798914 -0.050111285 -0.20486513 0.15236089 -0.097829616 -13.798914 0 1153300 -13.798914 -13.798914 0.0031409093 -0.026943582 0.11959229 -0.083225979 -13.798914 0 1153400 -13.798914 -13.798914 -0.00068752135 0.00054299528 -0.0022303945 -0.00037516487 -13.798914 0 1153500 -13.798914 -13.798914 0.0017324257 -2.835592e-05 0.003009566 0.002216067 -13.798914 0 1153529 -13.798914 -13.798914 3.1769217e-05 1.7089882e-05 1.7408128e-05 6.0809642e-05 -13.798914 0 Loop time of 8.62039 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 = -13.798842173 -13.798914326 -13.798914326 Force two-norm initial, final = 0.0387948 2.32658e-07 Force max component initial, final = 0.0359314 1.96762e-07 Final line search alpha, max atom move = 1 1.96762e-07 Iterations, force evaluations = 561 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4267 | 8.4267 | 8.4267 | 0.0 | 97.75 Neigh | 0.022267 | 0.022267 | 0.022267 | 0.0 | 0.26 Comm | 0.047151 | 0.047151 | 0.047151 | 0.0 | 0.55 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.01 Other | | 0.1235 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137277 ave 137277 max 137277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137277 Ave neighs/atom = 1183.42 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 : 1153529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153529 -13.802435 -13.802435 -5.5220692 3.4426295 -4.5060343 -15.502803 -13.802435 0 1153600 -13.802578 -13.802578 0.011214525 0.099541875 -0.035723513 -0.030174787 -13.802578 0 1153700 -13.802579 -13.802579 -0.011887102 0.0073142296 -0.049228266 0.0062527296 -13.802579 0 1153800 -13.802579 -13.802579 0.062621589 0.10139319 0.076900812 0.009570764 -13.802579 0 1153900 -13.802579 -13.802579 -0.01362629 -0.027279864 -0.036853143 0.023254136 -13.802579 0 1154000 -13.802579 -13.802579 0.00029072246 -0.00042216163 -0.00011032091 0.0014046499 -13.802579 0 1154100 -13.802579 -13.802579 2.3852597e-05 -1.6308928e-05 4.0628561e-05 4.723816e-05 -13.802579 0 1154200 -13.802579 -13.802579 1.1293951e-06 6.4193724e-07 2.0735301e-06 6.7271807e-07 -13.802579 0 1154241 -13.802579 -13.802579 1.0581297e-08 7.1649211e-09 1.0611074e-08 1.3967895e-08 -13.802579 0 Loop time of 10.9231 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.802434838 -13.8025788422 -13.8025788422 Force two-norm initial, final = 0.0544042 3.14176e-10 Force max component initial, final = 0.0501547 5.47601e-11 Final line search alpha, max atom move = 0.5 2.738e-11 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.676 | 10.676 | 10.676 | 0.0 | 97.74 Neigh | 0.030068 | 0.030068 | 0.030068 | 0.0 | 0.28 Comm | 0.060031 | 0.060031 | 0.060031 | 0.0 | 0.55 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.01 Other | | 0.1562 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137221 ave 137221 max 137221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137221 Ave neighs/atom = 1182.94 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 : 1154241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154241 -13.806947 -13.806947 -6.8639373 4.4575479 -5.9000019 -19.149358 -13.806947 0 1154300 -13.807163 -13.807163 -0.10946478 0.28807771 -0.66950345 0.05303139 -13.807163 0 1154400 -13.80717 -13.80717 -0.027949861 -0.070706544 -0.092755083 0.079612045 -13.80717 0 1154500 -13.80717 -13.80717 -0.034305032 -0.051402152 -0.03249839 -0.019014553 -13.80717 0 1154600 -13.80717 -13.80717 0.0053124092 0.0042446811 0.0044502821 0.0072422644 -13.80717 0 1154700 -13.80717 -13.80717 0.0051859896 0.010268855 -0.0026944243 0.0079835381 -13.80717 0 1154800 -13.80717 -13.80717 0.0015129503 0.00088985974 0.002321755 0.0013272361 -13.80717 0 1154900 -13.80717 -13.80717 1.1257765e-05 8.6630336e-07 2.6795118e-05 6.1118725e-06 -13.80717 0 1154947 -13.80717 -13.80717 3.1722401e-10 2.1110127e-09 1.3827439e-08 -1.498678e-08 -13.80717 0 Loop time of 10.8368 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8069473087 -13.8071703036 -13.8071703036 Force two-norm initial, final = 0.0676295 2.15484e-09 Force max component initial, final = 0.0619401 3.98506e-10 Final line search alpha, max atom move = 0.5 1.99253e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.584 | 10.584 | 10.584 | 0.0 | 97.66 Neigh | 0.037887 | 0.037887 | 0.037887 | 0.0 | 0.35 Comm | 0.059873 | 0.059873 | 0.059873 | 0.0 | 0.55 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.01 Other | | 0.1545 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137341 ave 137341 max 137341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137341 Ave neighs/atom = 1183.97 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 : 1154947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154947 -13.812095 -13.812095 -7.6680316 5.608933 -7.1949694 -21.418058 -13.812095 0 1155000 -13.812371 -13.812371 1.6127688 1.351988 1.8557362 1.6305821 -13.812371 0 1155100 -13.812375 -13.812375 0.23169944 0.069663271 0.057465857 0.5679692 -13.812375 0 1155200 -13.812376 -13.812376 -0.19148392 -0.20427206 -0.15121331 -0.2189664 -13.812376 0 1155300 -13.812377 -13.812377 0.32385653 1.7772021 -0.26432071 -0.54131177 -13.812377 0 1155400 -13.812379 -13.812379 -0.0032278252 -0.012369534 0.0040928039 -0.0014067454 -13.812379 0 1155500 -13.812379 -13.812379 -0.00038616831 -0.00016785462 -0.00073599546 -0.00025465483 -13.812379 0 1155600 -13.812379 -13.812379 -3.4315275e-06 4.7273757e-06 -1.4970952e-05 -5.1006104e-08 -13.812379 0 1155700 -13.812379 -13.812379 1.3620714e-05 3.2763073e-06 3.8957396e-06 3.3690094e-05 -13.812379 0 1155800 -13.812379 -13.812379 -3.5760207e-07 1.1620144e-06 1.6032815e-06 -3.8381021e-06 -13.812379 0 1155900 -13.812379 -13.812379 -9.5994596e-08 -2.5262671e-07 -2.6313792e-07 2.2778085e-07 -13.812379 0 1156000 -13.812379 -13.812379 2.5666659e-08 4.2289604e-08 3.2790131e-08 1.9202404e-09 -13.812379 0 1156100 -13.812379 -13.812379 1.3906835e-07 2.0757419e-07 1.9662641e-07 1.3004436e-08 -13.812379 0 1156200 -13.812379 -13.812379 4.6062895e-09 8.7669859e-09 8.0078182e-09 -2.9559357e-09 -13.812379 0 1156277 -13.812379 -13.812379 -2.5281627e-10 -4.9830084e-10 -4.5513287e-10 1.9498491e-10 -13.812379 0 Loop time of 20.4529 on 1 procs for 1330 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8120950676 -13.8123789766 -13.8123789766 Force two-norm initial, final = 0.0766561 2.2847e-12 Force max component initial, final = 0.0692619 1.61078e-12 Final line search alpha, max atom move = 1 1.61078e-12 Iterations, force evaluations = 1330 2656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.983 | 19.983 | 19.983 | 0.0 | 97.70 Neigh | 0.060421 | 0.060421 | 0.060421 | 0.0 | 0.30 Comm | 0.11333 | 0.11333 | 0.11333 | 0.0 | 0.55 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.001312 | 0.001312 | 0.001312 | 0.0 | 0.01 Other | | 0.2944 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137341 ave 137341 max 137341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137341 Ave neighs/atom = 1183.97 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156277 -13.817368 -13.817368 -7.6962893 6.7575788 -8.3291546 -21.517292 -13.817368 0 1156300 -13.817625 -13.817625 0.42456594 3.1348911 -4.3888284 2.5276351 -13.817625 0 1156400 -13.817653 -13.817653 0.40942594 -0.54094381 0.78222656 0.98699508 -13.817653 0 1156500 -13.817659 -13.817659 -0.15949704 0.1004823 -0.38097114 -0.19800227 -13.817659 0 1156600 -13.81766 -13.81766 1.4587764e-06 -0.010132708 -0.058383369 0.068520453 -13.81766 0 1156700 -13.81766 -13.81766 -0.010783398 -0.067558684 -0.025848332 0.061056822 -13.81766 0 1156800 -13.81766 -13.81766 0.051348142 0.039810195 0.049408843 0.064825387 -13.81766 0 1156900 -13.81766 -13.81766 0.0012209145 0.025829096 -0.01567825 -0.0064881026 -13.81766 0 1157000 -13.81766 -13.81766 -0.026368797 -0.035606732 -0.028848226 -0.014651433 -13.81766 0 1157100 -13.81766 -13.81766 0.001027422 -0.0022394856 -0.0046871847 0.010008936 -13.81766 0 1157200 -13.81766 -13.81766 0.0091989565 0.012712791 0.0056817144 0.0092023644 -13.81766 0 1157300 -13.81766 -13.81766 -0.00058168234 0.0055671211 -0.0014364943 -0.0058756738 -13.81766 0 1157400 -13.81766 -13.81766 9.0677299e-06 0.00090795975 -0.0006195694 -0.00026118715 -13.81766 0 1157500 -13.81766 -13.81766 -0.00011436612 -1.5628893e-05 -0.00061179083 0.00028432136 -13.81766 0 1157600 -13.81766 -13.81766 0.00090605063 0.00060483094 0.0020479951 6.5325822e-05 -13.81766 0 1157693 -13.81766 -13.81766 -1.5967891e-06 -9.6846761e-07 -3.1086146e-06 -7.1328511e-07 -13.81766 0 Loop time of 21.7884 on 1 procs for 1416 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8173684086 -13.817659839 -13.817659839 Force two-norm initial, final = 0.0790878 1.22033e-07 Force max component initial, final = 0.0695646 2.24447e-08 Final line search alpha, max atom move = 0.5 1.12224e-08 Iterations, force evaluations = 1416 2828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.301 | 21.301 | 21.301 | 0.0 | 97.76 Neigh | 0.053045 | 0.053045 | 0.053045 | 0.0 | 0.24 Comm | 0.12006 | 0.12006 | 0.12006 | 0.0 | 0.55 Output | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.00 Modify | 0.0013745 | 0.0013745 | 0.0013745 | 0.0 | 0.01 Other | | 0.3122 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137536 ave 137536 max 137536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137536 Ave neighs/atom = 1185.66 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 : 1157693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157693 -13.821938 -13.821938 -6.5375623 7.880668 -9.1714441 -18.321911 -13.821938 0 1157700 -13.822078 -13.822078 -0.77455252 -4.0230522 -0.56380356 2.2631982 -13.822078 0 1157800 -13.822151 -13.822151 -0.17170058 -0.41131865 0.3677989 -0.47158198 -13.822151 0 1157900 -13.822152 -13.822152 0.083248434 0.30072659 0.054361154 -0.10534245 -13.822152 0 1158000 -13.822152 -13.822152 -0.023833261 -0.070508716 0.0042278259 -0.0052188932 -13.822152 0 1158100 -13.822153 -13.822153 0.0054406079 -0.016215675 0.043596347 -0.011058848 -13.822153 0 1158200 -13.822153 -13.822153 0.0025995564 0.0058756387 -0.0034845569 0.0054075874 -13.822153 0 1158300 -13.822153 -13.822153 0.0002289561 0.00010324387 0.00046781988 0.00011580454 -13.822153 0 1158399 -13.822153 -13.822153 1.4481344e-08 6.033097e-08 -1.1593476e-07 9.9047824e-08 -13.822153 0 Loop time of 10.857 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8219375271 -13.8221525688 -13.8221525688 Force two-norm initial, final = 0.0720506 2.20653e-08 Force max component initial, final = 0.0592188 4.78113e-09 Final line search alpha, max atom move = 0.5 2.39057e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.612 | 10.612 | 10.612 | 0.0 | 97.75 Neigh | 0.028261 | 0.028261 | 0.028261 | 0.0 | 0.26 Comm | 0.059821 | 0.059821 | 0.059821 | 0.0 | 0.55 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.01 Other | | 0.1558 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137512 ave 137512 max 137512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137512 Ave neighs/atom = 1185.45 Neighbor list builds = 15 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 : 1158399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158399 -13.824627 -13.824627 -3.7046743 8.9398464 -9.4086058 -10.645263 -13.824627 0 1158400 -13.824635 -13.824635 2.8864511 5.3273738 0.77502725 2.5569521 -13.824635 0 1158500 -13.824703 -13.824703 -0.089682339 -0.10660781 -0.10017915 -0.062260057 -13.824703 0 1158600 -13.824703 -13.824703 0.010963283 -0.0071540315 0.0021258819 0.037917999 -13.824703 0 1158700 -13.824703 -13.824703 0.0077047827 0.0040829762 0.021143991 -0.0021126186 -13.824703 0 1158800 -13.824703 -13.824703 0.00091879669 0.0058649142 0.0081638065 -0.011272331 -13.824703 0 1158900 -13.824703 -13.824703 0.00031680289 0.0020626783 -0.00048143955 -0.00063083009 -13.824703 0 1159000 -13.824703 -13.824703 -5.9668203e-07 -2.4550972e-06 -1.3982822e-06 2.0633333e-06 -13.824703 0 1159100 -13.824703 -13.824703 -7.3687719e-07 -1.6042666e-06 -1.1552907e-06 5.4892565e-07 -13.824703 0 1159111 -13.824703 -13.824703 -9.9680703e-08 -9.8979564e-08 -1.0078171e-07 -9.9280839e-08 -13.824703 0 Loop time of 10.9304 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8246267962 -13.8247034428 -13.8247034428 Force two-norm initial, final = 0.0547338 7.28077e-10 Force max component initial, final = 0.0343996 3.25696e-10 Final line search alpha, max atom move = 0.5 1.62848e-10 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.689 | 10.689 | 10.689 | 0.0 | 97.79 Neigh | 0.022429 | 0.022429 | 0.022429 | 0.0 | 0.21 Comm | 0.059904 | 0.059904 | 0.059904 | 0.0 | 0.55 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.00 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.01 Other | | 0.1579 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137473 ave 137473 max 137473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137473 Ave neighs/atom = 1185.11 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 : 1159111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159111 -13.824147 -13.824147 0.91363988 9.5688363 -8.879506 2.0515893 -13.824147 0 1159200 -13.824155 -13.824155 -0.0031096883 -0.0022325938 -0.010500645 0.0034041734 -13.824155 0 1159300 -13.824155 -13.824155 -9.3946175e-05 -0.00011757525 0.0013641374 -0.0015284007 -13.824155 0 1159400 -13.824155 -13.824155 9.6766668e-05 -0.00058156306 -4.1034359e-05 0.00091289743 -13.824155 0 1159471 -13.824155 -13.824155 5.2218669e-06 8.9685999e-05 9.3536973e-05 -0.00016755737 -13.824155 0 Loop time of 5.55008 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8241465143 -13.8241551863 -13.8241551863 Force two-norm initial, final = 0.0427205 1.00058e-06 Force max component initial, final = 0.0309175 5.41389e-07 Final line search alpha, max atom move = 0.5 2.70694e-07 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4358 | 5.4358 | 5.4358 | 0.0 | 97.94 Neigh | 0.0038552 | 0.0038552 | 0.0038552 | 0.0 | 0.07 Comm | 0.030081 | 0.030081 | 0.030081 | 0.0 | 0.54 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.01 Other | | 0.0799 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137430 ave 137430 max 137430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137430 Ave neighs/atom = 1184.74 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 : 1159471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159471 -13.819711 -13.819711 6.7935798 9.3944698 -7.4629816 18.449251 -13.819711 0 1159500 -13.819893 -13.819893 0.062768146 0.51686167 -0.33765744 0.0091002093 -13.819893 0 1159600 -13.819906 -13.819906 0.2155239 0.31556857 0.21420488 0.11679825 -13.819906 0 1159700 -13.819907 -13.819907 0.071002795 0.11232793 0.12375037 -0.023069916 -13.819907 0 1159800 -13.819907 -13.819907 0.089888058 0.15223402 0.097977457 0.019452695 -13.819907 0 1159900 -13.819908 -13.819908 0.033451929 0.05384342 0.070344585 -0.023832218 -13.819908 0 1160000 -13.819908 -13.819908 0.064832361 0.066867783 0.081225834 0.046403467 -13.819908 0 1160100 -13.819908 -13.819908 0.0070315326 0.0043137702 0.0034849719 0.013295856 -13.819908 0 1160200 -13.819908 -13.819908 0.0024962254 -0.00093526134 0.0094282943 -0.0010043568 -13.819908 0 1160300 -13.819908 -13.819908 -0.0012071081 -0.0027402127 -0.00046717699 -0.00041393457 -13.819908 0 1160400 -13.819908 -13.819908 0.00070722143 0.00041366573 0.0013459218 0.00036207677 -13.819908 0 1160500 -13.819908 -13.819908 -0.00029496636 -0.00045548625 -0.0002771641 -0.00015224874 -13.819908 0 1160600 -13.819908 -13.819908 -1.302959e-05 -9.3081889e-06 -1.3691667e-05 -1.6088914e-05 -13.819908 0 1160700 -13.819908 -13.819908 -1.9975913e-06 1.4056948e-07 1.4939379e-06 -7.6272812e-06 -13.819908 0 1160800 -13.819908 -13.819908 6.1206741e-09 4.6044143e-09 3.8973522e-08 -2.5215914e-08 -13.819908 0 1160878 -13.819908 -13.819908 6.7891189e-10 -1.7310363e-09 6.6767917e-09 -2.9090198e-09 -13.819908 0 Loop time of 21.5683 on 1 procs for 1407 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8197107828 -13.8199080251 -13.8199080251 Force two-norm initial, final = 0.0722466 3.2737e-11 Force max component initial, final = 0.0596123 2.15818e-11 Final line search alpha, max atom move = 0.5 1.07909e-11 Iterations, force evaluations = 1407 2808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.117 | 21.117 | 21.117 | 0.0 | 97.91 Neigh | 0.025715 | 0.025715 | 0.025715 | 0.0 | 0.12 Comm | 0.11585 | 0.11585 | 0.11585 | 0.0 | 0.54 Output | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.00 Modify | 0.0013351 | 0.0013351 | 0.0013351 | 0.0 | 0.01 Other | | 0.3082 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137390 ave 137390 max 137390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137390 Ave neighs/atom = 1184.4 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 : 1160878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160878 -13.811673 -13.811673 12.541501 8.136043 -5.4760679 34.964528 -13.811673 0 1160900 -13.812248 -13.812248 -1.5149898 -9.5229466 1.9693949 3.0085824 -13.812248 0 1161000 -13.812328 -13.812328 -0.24817845 -0.0010988042 -0.20905104 -0.53438551 -13.812328 0 1161100 -13.812328 -13.812328 0.010591798 -0.021962835 0.0098717514 0.043866479 -13.812328 0 1161200 -13.812328 -13.812328 0.0053946738 -0.040723853 0.031548417 0.025359458 -13.812328 0 1161300 -13.812328 -13.812328 -0.0047814808 -0.011425016 -0.011455053 0.0085356267 -13.812328 0 1161400 -13.812328 -13.812328 -0.00061269791 -0.0025330946 -0.0032883337 0.0039833346 -13.812328 0 1161500 -13.812328 -13.812328 0.0001683348 -0.00093325776 -0.0019260433 0.0033643055 -13.812328 0 1161600 -13.812328 -13.812328 0.00033423415 0.00032110029 0.00042113376 0.00026046841 -13.812328 0 1161700 -13.812328 -13.812328 2.4654405e-05 2.652818e-05 2.4148427e-05 2.3286608e-05 -13.812328 0 1161800 -13.812328 -13.812328 7.1007686e-07 4.4589792e-07 5.3905347e-07 1.1452792e-06 -13.812328 0 1161889 -13.812328 -13.812328 -8.0037269e-08 -1.5103426e-07 -1.4005254e-07 5.0974991e-08 -13.812328 0 Loop time of 15.4995 on 1 procs for 1011 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8116734204 -13.8123281402 -13.8123281402 Force two-norm initial, final = 0.119793 6.87249e-10 Force max component initial, final = 0.112998 4.88287e-10 Final line search alpha, max atom move = 1 4.88287e-10 Iterations, force evaluations = 1011 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.145 | 15.145 | 15.145 | 0.0 | 97.71 Neigh | 0.048036 | 0.048036 | 0.048036 | 0.0 | 0.31 Comm | 0.084846 | 0.084846 | 0.084846 | 0.0 | 0.55 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.01 Other | | 0.2207 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137342 ave 137342 max 137342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137342 Ave neighs/atom = 1183.98 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 : 1161889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161889 -13.801397 -13.801397 16.69609 6.0595592 -3.5368524 47.565564 -13.801397 0 1161900 -13.802305 -13.802305 4.5965703 -8.7184935 3.4489962 19.059208 -13.802305 0 1162000 -13.802524 -13.802524 0.073199654 0.099682749 -0.68683986 0.80675607 -13.802524 0 1162100 -13.802536 -13.802536 0.17281859 -0.060758921 0.24915288 0.33006181 -13.802536 0 1162200 -13.802538 -13.802538 -0.047166787 0.11600043 -0.30962722 0.052126422 -13.802538 0 1162300 -13.802539 -13.802539 0.0037548123 0.0042032744 0.0040721067 0.0029890559 -13.802539 0 1162400 -13.802539 -13.802539 -0.011945855 0.012252482 -0.0045939431 -0.043496103 -13.802539 0 1162500 -13.802539 -13.802539 -0.016238436 -0.011087475 -0.0058139917 -0.03181384 -13.802539 0 1162600 -13.802539 -13.802539 -0.00016397057 -0.001749787 -0.0014847591 0.0027426344 -13.802539 0 1162700 -13.802539 -13.802539 1.0269209e-05 -0.001136026 -0.0022876981 0.0034545317 -13.802539 0 1162800 -13.802539 -13.802539 -0.00019566628 -0.00013966301 -0.00017945045 -0.00026788539 -13.802539 0 1162900 -13.802539 -13.802539 3.3548365e-05 7.7480339e-05 8.3565149e-05 -6.0400391e-05 -13.802539 0 1162946 -13.802539 -13.802539 -4.3099474e-08 1.2700272e-06 -1.5460598e-06 1.4673419e-07 -13.802539 0 Loop time of 16.1955 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8013968469 -13.8025393966 -13.8025393966 Force two-norm initial, final = 0.15877 9.82967e-08 Force max component initial, final = 0.153779 2.03776e-08 Final line search alpha, max atom move = 0.5 1.01888e-08 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.815 | 15.815 | 15.815 | 0.0 | 97.65 Neigh | 0.058774 | 0.058774 | 0.058774 | 0.0 | 0.36 Comm | 0.089187 | 0.089187 | 0.089187 | 0.0 | 0.55 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.00 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.01 Other | | 0.2311 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137222 ave 137222 max 137222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137222 Ave neighs/atom = 1182.95 Neighbor list builds = 31 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162946 -13.790394 -13.790394 18.675499 3.581477 -1.9526668 54.397686 -13.790394 0 1163000 -13.791748 -13.791748 1.0668935 -0.62816841 4.4319555 -0.6031067 -13.791748 0 1163100 -13.791818 -13.791818 -0.85872542 -0.084898293 0.14453751 -2.6358155 -13.791818 0 1163200 -13.791823 -13.791823 0.12640484 0.21139515 -0.038687196 0.20650655 -13.791823 0 1163300 -13.791823 -13.791823 -0.0014594815 -0.0033468815 0.0022239016 -0.0032554648 -13.791823 0 1163400 -13.791823 -13.791823 -0.00033239184 -0.0029697554 -0.015797978 0.017770558 -13.791823 0 1163500 -13.791823 -13.791823 0.0032820224 0.011785321 0.014105584 -0.016044838 -13.791823 0 1163600 -13.791823 -13.791823 -0.00016513944 -0.00032674303 -0.00022659522 5.7919915e-05 -13.791823 0 1163659 -13.791823 -13.791823 3.4217892e-06 0.00010275757 0.00010721786 -0.00019971006 -13.791823 0 Loop time of 10.9959 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7903936501 -13.7918232748 -13.7918232748 Force two-norm initial, final = 0.180172 9.05028e-07 Force max component initial, final = 0.175954 6.4592e-07 Final line search alpha, max atom move = 0.5 3.2296e-07 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.686 | 10.686 | 10.686 | 0.0 | 97.18 Neigh | 0.088912 | 0.088912 | 0.088912 | 0.0 | 0.81 Comm | 0.06349 | 0.06349 | 0.06349 | 0.0 | 0.58 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.01 Other | | 0.1566 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137096 ave 137096 max 137096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137096 Ave neighs/atom = 1181.86 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 : 1163659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163659 -13.77972 -13.77972 18.779382 1.4020067 -0.92169192 55.857832 -13.77972 0 1163700 -13.781116 -13.781116 -3.2031331 -4.5385802 1.680114 -6.750933 -13.781116 0 1163800 -13.781185 -13.781185 -0.02395339 0.038678163 0.001191375 -0.11172971 -13.781185 0 1163900 -13.781186 -13.781186 -0.092740614 -0.17941489 0.14513374 -0.24394069 -13.781186 0 1164000 -13.781186 -13.781186 -0.017767461 -0.047752736 0.024875012 -0.030424658 -13.781186 0 1164100 -13.781186 -13.781186 0.0030837557 0.006024274 -0.0015276608 0.004754654 -13.781186 0 1164200 -13.781186 -13.781186 0.00027317273 0.0027691324 -0.001494482 -0.00045513218 -13.781186 0 1164300 -13.781186 -13.781186 -0.0015546254 -0.00061855377 -2.2540634e-05 -0.0040227819 -13.781186 0 1164400 -13.781186 -13.781186 -0.001412893 -0.0010513591 -0.0011507588 -0.0020365612 -13.781186 0 1164500 -13.781186 -13.781186 -1.3352858e-05 -1.4725682e-05 -5.1481834e-05 2.6148943e-05 -13.781186 0 1164600 -13.781186 -13.781186 -1.7889091e-06 -1.3784483e-06 -1.4102786e-06 -2.5780005e-06 -13.781186 0 1164645 -13.781186 -13.781186 2.763363e-07 1.7577431e-07 4.1447118e-07 2.3876342e-07 -13.781186 0 Loop time of 15.1995 on 1 procs for 986 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7797197432 -13.7811861098 -13.7811861098 Force two-norm initial, final = 0.184579 2.7008e-09 Force max component initial, final = 0.18078 1.34214e-09 Final line search alpha, max atom move = 1 1.34214e-09 Iterations, force evaluations = 986 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.814 | 14.814 | 14.814 | 0.0 | 97.46 Neigh | 0.080214 | 0.080214 | 0.080214 | 0.0 | 0.53 Comm | 0.085845 | 0.085845 | 0.085845 | 0.0 | 0.56 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.01 Other | | 0.2181 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137144 ave 137144 max 137144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137144 Ave neighs/atom = 1182.28 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 : 1164645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164645 -13.769926 -13.769926 17.701947 -0.27598613 -0.22941156 53.61124 -13.769926 0 1164700 -13.771219 -13.771219 -0.61135823 -0.76118787 1.0450465 -2.1179333 -13.771219 0 1164800 -13.771253 -13.771253 0.011817001 -0.51609005 0.2445696 0.30697145 -13.771253 0 1164900 -13.771254 -13.771254 -0.01687805 -0.09235525 -0.0637353 0.1054564 -13.771254 0 1165000 -13.771255 -13.771255 0.037815349 0.021523994 0.045753712 0.046168342 -13.771255 0 1165100 -13.771255 -13.771255 0.0014065507 0.025313355 0.095727208 -0.11682091 -13.771255 0 1165200 -13.771255 -13.771255 0.0057546152 0.0098038757 0.018975213 -0.011515243 -13.771255 0 1165300 -13.771255 -13.771255 0.0061372628 0.010457528 0.01262981 -0.0046755501 -13.771255 0 1165400 -13.771255 -13.771255 -0.0010428661 -0.0012223626 -0.0008746662 -0.0010315694 -13.771255 0 1165500 -13.771255 -13.771255 5.5287204e-05 0.00013146246 -6.6001114e-06 4.099926e-05 -13.771255 0 1165600 -13.771255 -13.771255 -2.6764857e-05 -2.7242605e-05 -2.2967167e-05 -3.00848e-05 -13.771255 0 1165700 -13.771255 -13.771255 -1.9930288e-06 9.9368774e-06 -2.0271254e-05 4.35529e-06 -13.771255 0 1165800 -13.771255 -13.771255 -3.1319551e-08 -8.044889e-08 1.2489651e-07 -1.3840627e-07 -13.771255 0 1165812 -13.771255 -13.771255 1.8851512e-09 4.0801727e-08 -7.4008453e-09 -2.7745428e-08 -13.771255 0 Loop time of 17.9177 on 1 procs for 1167 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.769926442 -13.7712551052 -13.7712551052 Force two-norm initial, final = 0.177069 1.83613e-10 Force max component initial, final = 0.173613 1.32223e-10 Final line search alpha, max atom move = 0.5 6.61114e-11 Iterations, force evaluations = 1167 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.506 | 17.506 | 17.506 | 0.0 | 97.70 Neigh | 0.054087 | 0.054087 | 0.054087 | 0.0 | 0.30 Comm | 0.098882 | 0.098882 | 0.098882 | 0.0 | 0.55 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.0011115 | 0.0011115 | 0.0011115 | 0.0 | 0.01 Other | | 0.2577 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137064 ave 137064 max 137064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137064 Ave neighs/atom = 1181.59 Neighbor list builds = 29 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 : 1165812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165812 -13.761248 -13.761248 15.946402 -1.3440195 0.12125374 49.061973 -13.761248 0 1165900 -13.762351 -13.762351 0.085752831 0.23915453 0.051128125 -0.033024162 -13.762351 0 1166000 -13.762355 -13.762355 -0.010748948 0.04996297 -0.15019753 0.06798772 -13.762355 0 1166100 -13.762355 -13.762355 0.0033429601 0.018259665 -0.013059613 0.0048288277 -13.762355 0 1166200 -13.762356 -13.762356 0.040615487 0.10104565 0.026802806 -0.0060019989 -13.762356 0 1166300 -13.762356 -13.762356 -0.00063070475 -0.00055780868 -0.00071973512 -0.00061457046 -13.762356 0 1166400 -13.762356 -13.762356 5.9542329e-07 -2.4795399e-06 -2.0200372e-06 6.285847e-06 -13.762356 0 1166500 -13.762356 -13.762356 1.0656846e-06 1.0474583e-06 9.6319005e-07 1.1864053e-06 -13.762356 0 1166518 -13.762356 -13.762356 4.5176065e-10 1.0061652e-07 -1.0005263e-07 7.9139974e-10 -13.762356 0 Loop time of 10.8578 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7612484494 -13.7623556098 -13.7623556098 Force two-norm initial, final = 0.162098 1.7186e-09 Force max component initial, final = 0.158974 4.11441e-10 Final line search alpha, max atom move = 0.5 2.05721e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.598 | 10.598 | 10.598 | 0.0 | 97.61 Neigh | 0.041243 | 0.041243 | 0.041243 | 0.0 | 0.38 Comm | 0.060725 | 0.060725 | 0.060725 | 0.0 | 0.56 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.00 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.01 Other | | 0.1565 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136943 ave 136943 max 136943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136943 Ave neighs/atom = 1180.54 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 : 1166518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166518 -13.764057 -13.764057 -2.7695914 -0.64694472 0.90786016 -8.5696898 -13.764057 0 1166600 -13.764095 -13.764095 0.026448506 -0.020652892 0.23781448 -0.13781607 -13.764095 0 1166700 -13.764096 -13.764096 0.031260971 -0.15038046 0.24915146 -0.0049880827 -13.764096 0 1166800 -13.764096 -13.764096 -0.0093215035 -4.2557551e-05 0.0031944785 -0.031116432 -13.764096 0 1166900 -13.764096 -13.764096 -0.011052977 -0.00096766441 -0.0034619591 -0.028729307 -13.764096 0 1167000 -13.764096 -13.764096 -0.0008571641 0.00094142369 0.0021811453 -0.0056940612 -13.764096 0 1167100 -13.764096 -13.764096 2.3084475e-05 0.0018095456 0.0012831545 -0.0030234466 -13.764096 0 1167200 -13.764096 -13.764096 0.00062591286 0.0016857716 0.0020067757 -0.0018148087 -13.764096 0 1167279 -13.764096 -13.764096 -8.7232981e-06 -3.8780567e-05 8.6868611e-06 3.9238117e-06 -13.764096 0 Loop time of 11.6459 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 = -13.7640565015 -13.764096098 -13.764096098 Force two-norm initial, final = 0.0285318 1.3432e-07 Force max component initial, final = 0.0277834 1.25716e-07 Final line search alpha, max atom move = 1 1.25716e-07 Iterations, force evaluations = 761 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.394 | 11.394 | 11.394 | 0.0 | 97.84 Neigh | 0.0188 | 0.0188 | 0.0188 | 0.0 | 0.16 Comm | 0.063811 | 0.063811 | 0.063811 | 0.0 | 0.55 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.00 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.01 Other | | 0.1684 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136983 ave 136983 max 136983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136983 Ave neighs/atom = 1180.89 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 : 1167279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167279 -13.755496 -13.755496 13.833723 -2.1114675 0.48498503 43.127652 -13.755496 0 1167300 -13.756267 -13.756267 2.6801017 7.1588391 2.6215984 -1.7401324 -13.756267 0 1167400 -13.756354 -13.756354 0.31558123 -0.016678869 0.11686177 0.84656079 -13.756354 0 1167500 -13.756354 -13.756354 0.013673116 0.052446522 -0.042407072 0.030979899 -13.756354 0 1167600 -13.756354 -13.756354 0.0011536113 -0.003235601 0.0008813668 0.0058150681 -13.756354 0 1167634 -13.756354 -13.756354 3.914281e-07 -4.2831661e-06 2.6189331e-06 2.8385173e-06 -13.756354 0 Loop time of 5.52416 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7554957285 -13.7563544733 -13.7563544733 Force two-norm initial, final = 0.142612 9.11972e-07 Force max component initial, final = 0.139807 2.08119e-07 Final line search alpha, max atom move = 0.5 1.0406e-07 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3474 | 5.3474 | 5.3474 | 0.0 | 96.80 Neigh | 0.064295 | 0.064295 | 0.064295 | 0.0 | 1.16 Comm | 0.032756 | 0.032756 | 0.032756 | 0.0 | 0.59 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.01 Other | | 0.07926 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136935 ave 136935 max 136935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136935 Ave neighs/atom = 1180.47 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 : 1167634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167634 -13.749141 -13.749141 11.780454 -2.284177 0.51995372 37.105585 -13.749141 0 1167700 -13.749761 -13.749761 -0.27533117 0.7046472 -1.5623198 0.031679082 -13.749761 0 1167800 -13.749776 -13.749776 -0.061832309 -0.28023003 -0.14994903 0.24468213 -13.749776 0 1167900 -13.749778 -13.749778 0.15929245 0.09123557 0.46271565 -0.076073861 -13.749778 0 1168000 -13.749779 -13.749779 -0.32444923 -0.56617349 -0.14780216 -0.25937203 -13.749779 0 1168100 -13.749779 -13.749779 -0.011787203 -0.019571005 -0.0065158151 -0.0092747885 -13.749779 0 1168200 -13.749779 -13.749779 0.0047820704 0.0074764319 0.0053167258 0.0015530533 -13.749779 0 1168300 -13.749779 -13.749779 0.00012301653 0.00084129348 -0.0011195903 0.00064734643 -13.749779 0 1168346 -13.749779 -13.749779 -2.2099911e-05 -1.8711329e-05 -2.3955666e-05 -2.3632738e-05 -13.749779 0 Loop time of 10.9177 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7491407758 -13.7497793478 -13.7497793478 Force two-norm initial, final = 0.122787 4.59304e-07 Force max component initial, final = 0.120345 1.11322e-07 Final line search alpha, max atom move = 0.5 5.56609e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.651 | 10.651 | 10.651 | 0.0 | 97.56 Neigh | 0.04882 | 0.04882 | 0.04882 | 0.0 | 0.45 Comm | 0.060776 | 0.060776 | 0.060776 | 0.0 | 0.56 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.01 Other | | 0.1557 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136871 ave 136871 max 136871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136871 Ave neighs/atom = 1179.92 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 : 1168346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168346 -13.743908 -13.743908 9.7114934 -2.213827 0.48515284 30.863154 -13.743908 0 1168400 -13.744339 -13.744339 -0.0086183179 0.021952144 -0.082741412 0.034934315 -13.744339 0 1168500 -13.744354 -13.744354 -0.02100987 0.027335704 -0.040797532 -0.049567781 -13.744354 0 1168600 -13.744354 -13.744354 -0.074006718 -0.14030767 -0.040357445 -0.041355045 -13.744354 0 1168700 -13.744354 -13.744354 -0.11673367 -0.12470024 -0.12104552 -0.10445525 -13.744354 0 1168800 -13.744354 -13.744354 0.00033999368 0.00076743517 -0.0014527044 0.0017052503 -13.744354 0 1168900 -13.744354 -13.744354 9.4004698e-06 -4.1978723e-05 4.0171146e-05 3.0008986e-05 -13.744354 0 1169000 -13.744354 -13.744354 4.4720465e-08 1.3248781e-07 -1.8225918e-07 1.8393276e-07 -13.744354 0 1169051 -13.744354 -13.744354 7.5517115e-09 1.495718e-08 -4.4246418e-08 5.1944372e-08 -13.744354 0 Loop time of 10.8099 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7439078389 -13.7443539422 -13.7443539422 Force two-norm initial, final = 0.102205 3.08077e-10 Force max component initial, final = 0.100143 1.68546e-10 Final line search alpha, max atom move = 0.5 8.4273e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.554 | 10.554 | 10.554 | 0.0 | 97.63 Neigh | 0.040622 | 0.040622 | 0.040622 | 0.0 | 0.38 Comm | 0.059705 | 0.059705 | 0.059705 | 0.0 | 0.55 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.00 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.01 Other | | 0.1548 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136807 ave 136807 max 136807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136807 Ave neighs/atom = 1179.37 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 : 1169051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169051 -13.739745 -13.739745 7.6854935 -2.0083127 0.41309369 24.6517 -13.739745 0 1169100 -13.740023 -13.740023 -0.21143514 -0.063678237 -0.43775596 -0.13287121 -13.740023 0 1169200 -13.740031 -13.740031 -0.23664272 -0.34841238 -0.8384083 0.47689251 -13.740031 0 1169300 -13.740033 -13.740033 0.055061682 0.20743742 -0.092892854 0.050640484 -13.740033 0 1169400 -13.740034 -13.740034 0.047105309 0.10884718 -0.025622569 0.058091316 -13.740034 0 1169500 -13.740034 -13.740034 0.045137265 0.035033638 0.035607216 0.064770942 -13.740034 0 1169600 -13.740034 -13.740034 0.029094728 0.032443177 0.018458405 0.036382603 -13.740034 0 1169700 -13.740034 -13.740034 0.010125805 0.010099215 0.0092160876 0.011062112 -13.740034 0 1169800 -13.740034 -13.740034 -0.00051504607 3.5436143e-06 -0.00025289911 -0.0012957827 -13.740034 0 1169900 -13.740034 -13.740034 -0.00035503502 -0.00094006518 -0.00030411008 0.00017907021 -13.740034 0 1170000 -13.740034 -13.740034 0.00057395124 0.00024686127 0.00046428247 0.00101071 -13.740034 0 1170100 -13.740034 -13.740034 0.00010341276 2.6982573e-05 0.00047459932 -0.00019134361 -13.740034 0 1170108 -13.740034 -13.740034 -4.4568572e-07 2.0630124e-06 8.1755732e-07 -4.2176269e-06 -13.740034 0 Loop time of 16.1514 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7397454349 -13.7400337079 -13.7400337079 Force two-norm initial, final = 0.081702 2.24528e-07 Force max component initial, final = 0.0800182 4.96327e-08 Final line search alpha, max atom move = 0.5 2.48163e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.802 | 15.802 | 15.802 | 0.0 | 97.83 Neigh | 0.029499 | 0.029499 | 0.029499 | 0.0 | 0.18 Comm | 0.087627 | 0.087627 | 0.087627 | 0.0 | 0.54 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.01 Other | | 0.2313 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136841 ave 136841 max 136841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136841 Ave neighs/atom = 1179.66 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 : 1170108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170108 -13.736603 -13.736603 5.7789035 -1.6035249 0.30660836 18.633627 -13.736603 0 1170200 -13.736769 -13.736769 -0.12998704 -0.25725555 -0.078617215 -0.054088366 -13.736769 0 1170300 -13.736769 -13.736769 0.039861612 0.073464043 0.15567939 -0.1095586 -13.736769 0 1170400 -13.73677 -13.73677 0.0085427261 -0.0039242324 0.039291294 -0.0097388827 -13.73677 0 1170500 -13.73677 -13.73677 0.005907686 0.02899403 -0.0043181966 -0.0069527758 -13.73677 0 1170600 -13.73677 -13.73677 -0.00013283599 0.00043549187 -0.0027293537 0.0018953539 -13.73677 0 1170688 -13.73677 -13.73677 0.00030023324 -2.2113567e-05 0.00056234525 0.00036046803 -13.73677 0 Loop time of 8.92934 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7366027159 -13.7367696525 -13.7367696525 Force two-norm initial, final = 0.0617819 2.18051e-06 Force max component initial, final = 0.0605023 1.82629e-06 Final line search alpha, max atom move = 1 1.82629e-06 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7099 | 8.7099 | 8.7099 | 0.0 | 97.54 Neigh | 0.041475 | 0.041475 | 0.041475 | 0.0 | 0.46 Comm | 0.049723 | 0.049723 | 0.049723 | 0.0 | 0.56 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.01 Other | | 0.1275 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136781 ave 136781 max 136781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136781 Ave neighs/atom = 1179.15 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 : 1170688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170688 -13.734438 -13.734438 3.9457794 -1.1800551 0.21996812 12.797425 -13.734438 0 1170700 -13.734501 -13.734501 0.4959742 0.99144685 0.07390807 0.42256767 -13.734501 0 1170800 -13.734518 -13.734518 0.014118617 -0.021257019 0.094877025 -0.031264156 -13.734518 0 1170900 -13.734518 -13.734518 0.009866006 0.0090358553 0.0029058336 0.017656329 -13.734518 0 1171000 -13.734518 -13.734518 0.011702229 0.026163466 -0.0014204382 0.010363659 -13.734518 0 1171100 -13.734518 -13.734518 0.00010289426 0.00012883257 5.8070976e-05 0.00012177924 -13.734518 0 1171200 -13.734518 -13.734518 6.3170346e-05 4.0959667e-05 6.3351245e-05 8.5200127e-05 -13.734518 0 1171300 -13.734518 -13.734518 4.2759942e-06 4.8354233e-06 -2.7644631e-06 1.0757022e-05 -13.734518 0 1171393 -13.734518 -13.734518 -8.078032e-10 -2.3453822e-08 9.2937002e-10 2.0101043e-08 -13.734518 0 Loop time of 10.8383 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7344379212 -13.7345179692 -13.7345179692 Force two-norm initial, final = 0.0424572 1.36978e-10 Force max component initial, final = 0.0415622 7.61845e-11 Final line search alpha, max atom move = 0.5 3.80923e-11 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.599 | 10.599 | 10.599 | 0.0 | 97.79 Neigh | 0.022629 | 0.022629 | 0.022629 | 0.0 | 0.21 Comm | 0.059687 | 0.059687 | 0.059687 | 0.0 | 0.55 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.01 Other | | 0.1563 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136725 ave 136725 max 136725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136725 Ave neighs/atom = 1178.66 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 : 1171393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171393 -13.733222 -13.733222 2.1947135 -0.67794448 0.092818464 7.1692667 -13.733222 0 1171400 -13.733239 -13.733239 0.38068165 0.45422968 0.55751433 0.13030095 -13.733239 0 1171500 -13.733247 -13.733247 -0.034962008 -0.07945619 0.040524824 -0.065954658 -13.733247 0 1171600 -13.733247 -13.733247 -0.025188125 -0.056124368 0.0020216578 -0.021461664 -13.733247 0 1171700 -13.733247 -13.733247 0.0030379842 0.0071429035 -0.0031022083 0.0050732574 -13.733247 0 1171800 -13.733247 -13.733247 0.0015234321 0.00035085752 0.001120395 0.0030990439 -13.733247 0 1171900 -13.733247 -13.733247 3.0960878e-05 0.00055613113 0.00048083028 -0.00094407878 -13.733247 0 1172000 -13.733247 -13.733247 -0.0024696405 -0.0025784714 -0.0033049423 -0.0015255079 -13.733247 0 1172100 -13.733247 -13.733247 -1.9075601e-05 -0.00054892868 -0.00047208992 0.00096379179 -13.733247 0 1172105 -13.733247 -13.733247 -4.3445576e-06 -1.5079323e-05 -1.9584324e-06 4.0040823e-06 -13.733247 0 Loop time of 10.9012 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7332219201 -13.7332474746 -13.7332474746 Force two-norm initial, final = 0.02379 6.43441e-07 Force max component initial, final = 0.0232875 1.8537e-07 Final line search alpha, max atom move = 0.5 9.26849e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.672 | 10.672 | 10.672 | 0.0 | 97.90 Neigh | 0.01129 | 0.01129 | 0.01129 | 0.0 | 0.10 Comm | 0.059817 | 0.059817 | 0.059817 | 0.0 | 0.55 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.01 Other | | 0.1568 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136701 ave 136701 max 136701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136701 Ave neighs/atom = 1178.46 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172105 -13.732936 -13.732936 0.54491309 -0.13763193 0.029074118 1.7432971 -13.732936 0 1172200 -13.732937 -13.732937 0.00021938868 0.0016736803 0.001842603 -0.0028581172 -13.732937 0 1172300 -13.732937 -13.732937 0.00039994477 0.00072286285 0.00054841565 -7.1444181e-05 -13.732937 0 1172400 -13.732937 -13.732937 5.0203996e-06 3.39842e-05 -5.3251214e-05 3.4328212e-05 -13.732937 0 1172460 -13.732937 -13.732937 -3.412939e-09 -2.2193421e-07 -2.8350362e-07 4.9519902e-07 -13.732937 0 Loop time of 5.43519 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7329356539 -13.732937179 -13.732937179 Force two-norm initial, final = 0.00577681 4.4975e-08 Force max component initial, final = 0.00566317 1.00426e-08 Final line search alpha, max atom move = 0.5 5.02128e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.324 | 5.324 | 5.324 | 0.0 | 97.95 Neigh | 0.003792 | 0.003792 | 0.003792 | 0.0 | 0.07 Comm | 0.029274 | 0.029274 | 0.029274 | 0.0 | 0.54 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.00 Modify | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.01 Other | | 0.07775 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136655 ave 136655 max 136655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136655 Ave neighs/atom = 1178.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172460 -13.733575 -13.733575 -1.1049901 0.32106632 -0.083724622 -3.552312 -13.733575 0 1172500 -13.733581 -13.733581 -0.19030796 0.021712267 -0.19822048 -0.39441566 -13.733581 0 1172600 -13.733581 -13.733581 0.1746404 0.26770076 0.15430792 0.10191252 -13.733581 0 1172700 -13.733582 -13.733582 -0.067510696 -0.02607397 -0.068647008 -0.10781111 -13.733582 0 1172800 -13.733582 -13.733582 0.013953614 0.023208127 0.0030399212 0.015612793 -13.733582 0 1172900 -13.733582 -13.733582 0.0059093756 0.0042248871 0.0052886825 0.0082145573 -13.733582 0 1173000 -13.733582 -13.733582 0.0027996187 0.0024326998 0.0015129907 0.0044531657 -13.733582 0 1173100 -13.733582 -13.733582 0.0022590646 0.0019096038 0.0011561055 0.0037114844 -13.733582 0 1173200 -13.733582 -13.733582 3.7340659e-06 -1.2583091e-05 3.5898252e-06 2.0195463e-05 -13.733582 0 1173300 -13.733582 -13.733582 8.7267936e-05 3.3731363e-05 0.00016431601 6.3756433e-05 -13.733582 0 1173400 -13.733582 -13.733582 -4.8171342e-05 -9.0518851e-05 -2.8162578e-05 -2.5832595e-05 -13.733582 0 1173500 -13.733582 -13.733582 1.7301593e-05 1.7134548e-05 2.6391798e-05 8.378433e-06 -13.733582 0 1173529 -13.733582 -13.733582 1.0533806e-06 1.4607142e-06 9.111289e-07 7.8829862e-07 -13.733582 0 Loop time of 16.3773 on 1 procs for 1069 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7335751701 -13.7335816796 -13.7335816796 Force two-norm initial, final = 0.0117858 8.27079e-09 Force max component initial, final = 0.0115401 4.74505e-09 Final line search alpha, max atom move = 0.5 2.37253e-09 Iterations, force evaluations = 1069 2133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.048 | 16.048 | 16.048 | 0.0 | 97.99 Neigh | 0.003809 | 0.003809 | 0.003809 | 0.0 | 0.02 Comm | 0.088168 | 0.088168 | 0.088168 | 0.0 | 0.54 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.01 Other | | 0.2359 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136727 ave 136727 max 136727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136727 Ave neighs/atom = 1178.68 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173529 -13.735152 -13.735152 -2.6711349 0.85592885 -0.18134376 -8.6879897 -13.735152 0 1173600 -13.735192 -13.735192 0.056131121 0.085980551 0.10318843 -0.020775619 -13.735192 0 1173700 -13.735192 -13.735192 -0.018493619 -0.042912806 -0.0036377056 -0.0089303453 -13.735192 0 1173800 -13.735192 -13.735192 -0.00088425171 0.0053967926 -0.0049760305 -0.0030735172 -13.735192 0 1173900 -13.735192 -13.735192 -0.00046505092 0.00090321893 -0.0027661791 0.00046780737 -13.735192 0 1174000 -13.735192 -13.735192 -5.6112229e-05 -0.00016919715 8.1745606e-05 -8.0885141e-05 -13.735192 0 1174081 -13.735192 -13.735192 1.0655612e-05 -4.9824878e-06 2.0905732e-05 1.6043592e-05 -13.735192 0 Loop time of 8.43674 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7351523594 -13.7351921475 -13.7351921475 Force two-norm initial, final = 0.0288461 8.92026e-08 Force max component initial, final = 0.0282226 6.79042e-08 Final line search alpha, max atom move = 1 6.79042e-08 Iterations, force evaluations = 552 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2583 | 8.2583 | 8.2583 | 0.0 | 97.89 Neigh | 0.011316 | 0.011316 | 0.011316 | 0.0 | 0.13 Comm | 0.045687 | 0.045687 | 0.045687 | 0.0 | 0.54 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.01 Other | | 0.1208 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136775 ave 136775 max 136775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136775 Ave neighs/atom = 1179.09 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 : 1174081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174081 -13.737692 -13.737692 -4.2372612 1.2800534 -0.24116383 -13.750673 -13.737692 0 1174100 -13.737781 -13.737781 -0.6279649 -0.81172052 -0.28380577 -0.78836841 -13.737781 0 1174200 -13.737788 -13.737788 0.12094566 0.35884757 0.21842055 -0.21443116 -13.737788 0 1174300 -13.737791 -13.737791 -0.1158319 -0.24147844 -0.19759259 0.091575331 -13.737791 0 1174400 -13.737793 -13.737793 0.013024575 0.014906033 -0.0076613316 0.031829025 -13.737793 0 1174500 -13.737793 -13.737793 -0.013231654 -0.017925507 -0.014429114 -0.0073403397 -13.737793 0 1174600 -13.737793 -13.737793 -0.011144424 -0.025759866 -0.0094159806 0.0017425744 -13.737793 0 1174700 -13.737793 -13.737793 -0.0020795364 -0.0019539738 -0.00088202868 -0.0034026068 -13.737793 0 1174800 -13.737793 -13.737793 -0.0049999033 -0.0053892162 -0.0047297749 -0.0048807188 -13.737793 0 1174900 -13.737793 -13.737793 8.5919197e-05 7.2449887e-05 7.0052556e-05 0.00011525515 -13.737793 0 1175000 -13.737793 -13.737793 -3.2569869e-06 3.116772e-06 3.5173299e-06 -1.6405063e-05 -13.737793 0 1175100 -13.737793 -13.737793 -2.081341e-06 -3.6257832e-06 -4.7927886e-06 2.174549e-06 -13.737793 0 1175138 -13.737793 -13.737793 -1.8344668e-09 4.3271755e-09 -7.1270659e-09 -2.7035101e-09 -13.737793 0 Loop time of 16.1579 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7376918908 -13.7377932953 -13.7377932953 Force two-norm initial, final = 0.0456268 4.39252e-09 Force max component initial, final = 0.0446632 8.20995e-10 Final line search alpha, max atom move = 0.5 4.10498e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.824 | 15.824 | 15.824 | 0.0 | 97.93 Neigh | 0.014981 | 0.014981 | 0.014981 | 0.0 | 0.09 Comm | 0.086866 | 0.086866 | 0.086866 | 0.0 | 0.54 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.00 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.01 Other | | 0.2308 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136735 ave 136735 max 136735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136735 Ave neighs/atom = 1178.75 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 : 1175138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175138 -13.741229 -13.741229 -5.8278564 1.5876661 -0.32355683 -18.747678 -13.741229 0 1175200 -13.741411 -13.741411 -0.023030131 0.66914665 0.13608859 -0.87432563 -13.741411 0 1175300 -13.74142 -13.74142 0.048254518 0.13705632 -0.041850897 0.049558137 -13.74142 0 1175400 -13.741421 -13.741421 0.064769963 -0.10294395 0.069009788 0.22824405 -13.741421 0 1175500 -13.741421 -13.741421 0.048002127 0.083245564 0.081644813 -0.020883997 -13.741421 0 1175600 -13.741421 -13.741421 -0.0029651156 -0.0016581595 -0.0021125255 -0.0051246617 -13.741421 0 1175677 -13.741421 -13.741421 1.3686582e-05 0.00026202612 0.00048594034 -0.00070690671 -13.741421 0 Loop time of 8.26318 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 = -13.7412294394 -13.7414212773 -13.7414212773 Force two-norm initial, final = 0.0621568 3.69022e-06 Force max component initial, final = 0.0608824 2.29565e-06 Final line search alpha, max atom move = 1 2.29565e-06 Iterations, force evaluations = 539 1077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0642 | 8.0642 | 8.0642 | 0.0 | 97.59 Neigh | 0.033905 | 0.033905 | 0.033905 | 0.0 | 0.41 Comm | 0.046214 | 0.046214 | 0.046214 | 0.0 | 0.56 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.01 Other | | 0.1182 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136715 ave 136715 max 136715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136715 Ave neighs/atom = 1178.58 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 : 1175677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175677 -13.74581 -13.74581 -7.4206686 1.7816751 -0.40609127 -23.63759 -13.74581 0 1175700 -13.746075 -13.746075 -0.52983099 -2.3444102 0.5198656 0.23505169 -13.746075 0 1175800 -13.746102 -13.746102 0.44601709 0.24772688 0.90268194 0.18764246 -13.746102 0 1175900 -13.746122 -13.746122 -0.053400229 -0.049627868 -0.05843628 -0.052136539 -13.746122 0 1176000 -13.746122 -13.746122 0.0099391878 0.007137114 0.052714065 -0.030033616 -13.746122 0 1176100 -13.746122 -13.746122 -0.0014981042 0.00014532436 -0.00076734157 -0.0038722953 -13.746122 0 1176200 -13.746122 -13.746122 0.012751867 0.011549662 0.015649758 0.011056181 -13.746122 0 1176300 -13.746122 -13.746122 7.7237156e-06 -4.7877727e-05 -0.00018507252 0.00025612139 -13.746122 0 1176383 -13.746122 -13.746122 -6.3781312e-08 3.0538907e-07 -2.1678075e-07 -2.7995225e-07 -13.746122 0 Loop time of 10.866 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7458101567 -13.7461216834 -13.7461216834 Force two-norm initial, final = 0.0783081 6.0741e-08 Force max component initial, final = 0.0767423 1.36279e-08 Final line search alpha, max atom move = 0.5 6.81394e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.597 | 10.597 | 10.597 | 0.0 | 97.52 Neigh | 0.052593 | 0.052593 | 0.052593 | 0.0 | 0.48 Comm | 0.060461 | 0.060461 | 0.060461 | 0.0 | 0.56 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.01 Other | | 0.1551 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136785 ave 136785 max 136785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136785 Ave neighs/atom = 1179.18 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 : 1176383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176383 -13.751484 -13.751484 -9.0095307 1.8506496 -0.46920078 -28.410041 -13.751484 0 1176400 -13.751874 -13.751874 -0.35808941 -0.51340081 -0.48510863 -0.075758781 -13.751874 0 1176500 -13.751938 -13.751938 -1.3447319 -1.5022268 -0.95597238 -1.5759967 -13.751938 0 1176600 -13.751942 -13.751942 -0.17629283 -0.30320771 -0.19093468 -0.034736087 -13.751942 0 1176700 -13.751943 -13.751943 -0.0097747696 -0.048495214 -0.097110079 0.11628098 -13.751943 0 1176800 -13.751944 -13.751944 0.0021910346 0.003066254 -0.0048629674 0.0083698171 -13.751944 0 1176900 -13.751944 -13.751944 0.00036185652 -0.0028550545 -0.0091878459 0.01312847 -13.751944 0 1177000 -13.751944 -13.751944 0.00031887759 -0.011682961 0.0035997404 0.0090398532 -13.751944 0 1177100 -13.751944 -13.751944 -0.0097529013 -0.00769892 -0.006294213 -0.015265571 -13.751944 0 1177200 -13.751944 -13.751944 -0.0011768857 -0.0027340622 -0.0025492854 0.0017526905 -13.751944 0 1177300 -13.751944 -13.751944 0.00086731338 0.00038939459 0.00040680078 0.0018057448 -13.751944 0 1177400 -13.751944 -13.751944 1.9376514e-05 3.7771116e-05 3.3020303e-05 -1.2661877e-05 -13.751944 0 1177440 -13.751944 -13.751944 -5.8315526e-09 -2.822926e-07 2.520175e-07 1.2780432e-08 -13.751944 0 Loop time of 16.3205 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7514840727 -13.7519437901 -13.7519437901 Force two-norm initial, final = 0.094045 2.13446e-08 Force max component initial, final = 0.0922062 5.23072e-09 Final line search alpha, max atom move = 0.5 2.61536e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.93 | 15.93 | 15.93 | 0.0 | 97.61 Neigh | 0.064678 | 0.064678 | 0.064678 | 0.0 | 0.40 Comm | 0.090987 | 0.090987 | 0.090987 | 0.0 | 0.56 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.01 Other | | 0.2335 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136865 ave 136865 max 136865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136865 Ave neighs/atom = 1179.87 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177440 -13.758293 -13.758293 -10.525215 1.7682157 -0.43687099 -32.906989 -13.758293 0 1177500 -13.758903 -13.758903 0.068311004 0.038777674 0.073621962 0.092533377 -13.758903 0 1177600 -13.758925 -13.758925 0.0015268079 0.043564353 -0.031851381 -0.0071325486 -13.758925 0 1177700 -13.758925 -13.758925 -0.024177277 -0.0234443 -0.039150715 -0.0099368162 -13.758925 0 1177800 -13.758925 -13.758925 -0.00022144872 -0.00030313405 -0.00021638279 -0.00014482932 -13.758925 0 1177900 -13.758925 -13.758925 1.1118816e-05 0.00010656044 -0.00012989517 5.6691175e-05 -13.758925 0 1178000 -13.758925 -13.758925 -7.696646e-05 4.1976912e-05 -0.00024892848 -2.3947809e-05 -13.758925 0 1178100 -13.758925 -13.758925 -0.00021606413 -0.00019978191 -0.00020246344 -0.00024594706 -13.758925 0 1178200 -13.758925 -13.758925 8.9609564e-06 7.9684928e-06 9.4519318e-06 9.4624448e-06 -13.758925 0 1178300 -13.758925 -13.758925 -4.1723117e-08 -1.8523518e-07 -3.9428129e-08 9.9493958e-08 -13.758925 0 1178400 -13.758925 -13.758925 8.3477269e-11 3.8107016e-11 2.0121162e-10 1.1113168e-11 -13.758925 0 1178436 -13.758925 -13.758925 -1.0656771e-10 -1.1940711e-10 -2.7896199e-10 7.8665978e-11 -13.758925 0 Loop time of 15.3466 on 1 procs for 996 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7582932928 -13.7589254462 -13.7589254462 Force two-norm initial, final = 0.108853 1.07633e-12 Force max component initial, final = 0.106759 9.04655e-13 Final line search alpha, max atom move = 1 9.04655e-13 Iterations, force evaluations = 996 1987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.958 | 14.958 | 14.958 | 0.0 | 97.47 Neigh | 0.08074 | 0.08074 | 0.08074 | 0.0 | 0.53 Comm | 0.086674 | 0.086674 | 0.086674 | 0.0 | 0.56 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.01 Other | | 0.2198 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136945 ave 136945 max 136945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136945 Ave neighs/atom = 1180.56 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 : 1178436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178436 -13.766244 -13.766244 -11.994659 1.4877162 -0.42251418 -37.049179 -13.766244 0 1178500 -13.767038 -13.767038 -0.03460669 -0.17321948 0.79755137 -0.72815196 -13.767038 0 1178600 -13.767064 -13.767064 -0.07559546 -0.51920497 0.12634478 0.16607382 -13.767064 0 1178700 -13.767064 -13.767064 -0.094045087 0.16522831 -0.042316058 -0.40504751 -13.767064 0 1178800 -13.767064 -13.767064 0.0098049664 0.013471236 0.010782015 0.0051616476 -13.767064 0 1178900 -13.767064 -13.767064 0.0056490731 0.0073203459 0.006049007 0.0035778662 -13.767064 0 1179000 -13.767064 -13.767064 1.13818e-05 8.9841435e-06 1.6752135e-05 8.4091219e-06 -13.767064 0 1179100 -13.767064 -13.767064 2.4346547e-08 1.0568065e-08 2.4966255e-08 3.7505321e-08 -13.767064 0 1179142 -13.767064 -13.767064 2.2644327e-10 1.7843347e-10 5.2205745e-10 -2.1161103e-11 -13.767064 0 Loop time of 10.9652 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7662436651 -13.7670640637 -13.7670640637 Force two-norm initial, final = 0.122471 3.03027e-11 Force max component initial, final = 0.120142 6.93616e-12 Final line search alpha, max atom move = 0.5 3.46808e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.646 | 10.646 | 10.646 | 0.0 | 97.09 Neigh | 0.097693 | 0.097693 | 0.097693 | 0.0 | 0.89 Comm | 0.063833 | 0.063833 | 0.063833 | 0.0 | 0.58 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.01 Other | | 0.1569 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136996 ave 136996 max 136996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136996 Ave neighs/atom = 1181 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 : 1179142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179142 -13.775273 -13.775273 -13.303583 0.87626442 -0.25713831 -40.529875 -13.775273 0 1179200 -13.776232 -13.776232 -0.10660182 0.24166319 -0.58222275 0.020754083 -13.776232 0 1179300 -13.77627 -13.77627 -0.61458433 -0.55473286 -0.5576757 -0.73134442 -13.77627 0 1179400 -13.776272 -13.776272 0.12659177 0.27649132 0.32607174 -0.22278776 -13.776272 0 1179500 -13.776275 -13.776275 -0.13652565 -0.17330944 -0.12286464 -0.11340286 -13.776275 0 1179600 -13.776276 -13.776276 0.076737588 0.03323547 0.031606843 0.16537045 -13.776276 0 1179700 -13.776276 -13.776276 0.0036191421 0.0094232299 0.014466923 -0.013032726 -13.776276 0 1179800 -13.776276 -13.776276 -0.00047319516 -0.00085427848 -0.0011381809 0.00057287393 -13.776276 0 1179900 -13.776276 -13.776276 -0.00034988692 5.8486182e-06 -0.0002129215 -0.00084258787 -13.776276 0 1180000 -13.776276 -13.776276 -1.2748085e-05 -2.6133152e-05 -0.00019796028 0.00018584917 -13.776276 0 1180100 -13.776276 -13.776276 -1.0640071e-07 -1.1267523e-06 5.2495245e-07 2.8259771e-07 -13.776276 0 1180200 -13.776276 -13.776276 1.6473064e-08 1.5769137e-08 1.8776128e-08 1.4873929e-08 -13.776276 0 1180300 -13.776276 -13.776276 7.7252716e-09 5.2903078e-09 1.2396649e-08 5.4888582e-09 -13.776276 0 1180391 -13.776276 -13.776276 -7.3386529e-11 -1.2805639e-10 -8.9933964e-11 -2.1692317e-12 -13.776276 0 Loop time of 19.3836 on 1 procs for 1249 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.775272896 -13.7762763434 -13.7762763434 Force two-norm initial, final = 0.133887 5.77283e-13 Force max component initial, final = 0.131361 4.14772e-13 Final line search alpha, max atom move = 1 4.14772e-13 Iterations, force evaluations = 1249 2495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.867 | 18.867 | 18.867 | 0.0 | 97.33 Neigh | 0.12654 | 0.12654 | 0.12654 | 0.0 | 0.65 Comm | 0.11047 | 0.11047 | 0.11047 | 0.0 | 0.57 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.0011547 | 0.0011547 | 0.0011547 | 0.0 | 0.01 Other | | 0.2783 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137076 ave 137076 max 137076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137076 Ave neighs/atom = 1181.69 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 : 1180391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180391 -13.785183 -13.785183 -14.266432 -0.07820988 0.093084334 -42.814169 -13.785183 0 1180400 -13.785972 -13.785972 8.2066531 15.398173 17.797554 -8.5757684 -13.785972 0 1180500 -13.786318 -13.786318 -0.37958651 -1.2539844 0.014926685 0.10029818 -13.786318 0 1180600 -13.786324 -13.786324 0.15509921 0.46637934 -0.27873652 0.27765481 -13.786324 0 1180700 -13.786325 -13.786325 0.047554775 0.037217586 0.025109844 0.080336896 -13.786325 0 1180800 -13.786325 -13.786325 -0.046638656 -0.021976295 -0.092777309 -0.025162364 -13.786325 0 1180900 -13.786325 -13.786325 0.0028768993 0.0097070844 -0.00039370635 -0.00068268026 -13.786325 0 1181000 -13.786325 -13.786325 -0.033368702 -0.024206554 -0.06323727 -0.012662283 -13.786325 0 1181100 -13.786325 -13.786325 1.0184225e-05 0.0024361863 0.0011792152 -0.0035848488 -13.786325 0 1181200 -13.786325 -13.786325 -0.00026880103 0.00024429376 -0.00054587458 -0.00050482226 -13.786325 0 1181300 -13.786325 -13.786325 -0.00013615534 -0.0005606191 -0.00025640564 0.00040855872 -13.786325 0 1181400 -13.786325 -13.786325 4.7878205e-05 0.00013862164 -2.5976712e-05 3.0989689e-05 -13.786325 0 1181448 -13.786325 -13.786325 -2.8235804e-08 1.4385932e-07 -2.2643801e-07 -2.1287217e-09 -13.786325 0 Loop time of 16.2727 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7851825641 -13.7863250711 -13.7863250711 Force two-norm initial, final = 0.141389 4.93144e-08 Force max component initial, final = 0.138688 9.33058e-09 Final line search alpha, max atom move = 0.5 4.66529e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.886 | 15.886 | 15.886 | 0.0 | 97.63 Neigh | 0.063987 | 0.063987 | 0.063987 | 0.0 | 0.39 Comm | 0.089588 | 0.089588 | 0.089588 | 0.0 | 0.55 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.00 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.01 Other | | 0.2314 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137116 ave 137116 max 137116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137116 Ave neighs/atom = 1182.03 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 : 1181448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181448 -13.795542 -13.795542 -14.55775 -1.4606728 0.71196046 -42.924536 -13.795542 0 1181500 -13.796637 -13.796637 -1.4096791 -3.2275366 -1.0380675 0.036566913 -13.796637 0 1181600 -13.796716 -13.796716 -0.77200454 -0.64329638 -1.015946 -0.65677128 -13.796716 0 1181700 -13.796717 -13.796717 -0.071316792 -0.10229348 -0.067079904 -0.044576988 -13.796717 0 1181800 -13.796717 -13.796717 0.040117645 0.057818037 0.011973896 0.050561002 -13.796717 0 1181900 -13.796717 -13.796717 0.0020110502 0.00053475677 0.0034770401 0.0020213537 -13.796717 0 1182000 -13.796717 -13.796717 0.0022694427 0.0026193915 0.0041218471 6.7089477e-05 -13.796717 0 1182100 -13.796717 -13.796717 -0.00049129313 -0.0015460098 -0.00061211557 0.00068424602 -13.796717 0 1182154 -13.796717 -13.796717 -2.7155764e-06 -6.1940297e-07 -1.5674824e-06 -5.9598437e-06 -13.796717 0 Loop time of 10.9256 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7955421195 -13.7967173381 -13.7967173381 Force two-norm initial, final = 0.141865 5.37007e-07 Force max component initial, final = 0.138964 9.1412e-08 Final line search alpha, max atom move = 0.5 4.5706e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.625 | 10.625 | 10.625 | 0.0 | 97.25 Neigh | 0.08299 | 0.08299 | 0.08299 | 0.0 | 0.76 Comm | 0.061972 | 0.061972 | 0.061972 | 0.0 | 0.57 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.00 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.01 Other | | 0.1548 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137326 ave 137326 max 137326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137326 Ave neighs/atom = 1183.84 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 : 1182154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182154 -13.805574 -13.805574 -13.840993 -3.2004619 1.7009931 -40.02351 -13.805574 0 1182200 -13.806543 -13.806543 0.16438623 2.4453828 0.194202 -2.1464261 -13.806543 0 1182300 -13.806593 -13.806593 0.1438983 0.62743089 -0.012894669 -0.18284132 -13.806593 0 1182400 -13.806597 -13.806597 0.10440905 -0.21863299 -0.03717058 0.56903071 -13.806597 0 1182500 -13.806601 -13.806601 0.21885506 0.3845444 0.22796438 0.044056396 -13.806601 0 1182600 -13.806606 -13.806606 -0.17554138 -0.12815808 -0.23453808 -0.16392797 -13.806606 0 1182700 -13.806606 -13.806606 -0.088713678 0.027750016 -0.11838866 -0.17550239 -13.806606 0 1182800 -13.806607 -13.806607 0.097843349 0.07087715 0.093051237 0.12960166 -13.806607 0 1182900 -13.806607 -13.806607 0.00082702978 0.019121787 0.016850472 -0.03349117 -13.806607 0 1183000 -13.806607 -13.806607 -0.002181315 -0.0033433358 -0.00095657566 -0.0022440336 -13.806607 0 1183100 -13.806607 -13.806607 0.00027930431 0.00018676998 0.00046040849 0.00019073446 -13.806607 0 1183200 -13.806607 -13.806607 -0.0004543308 -0.0011879122 0.00015756355 -0.00033264376 -13.806607 0 1183300 -13.806607 -13.806607 -0.00036118042 -0.00034024475 -0.00056828454 -0.00017501198 -13.806607 0 1183400 -13.806607 -13.806607 -8.8237603e-06 -3.7374793e-05 -1.4019673e-06 1.2305479e-05 -13.806607 0 1183500 -13.806607 -13.806607 -1.8823861e-08 -1.2812883e-07 -6.0820143e-08 1.3247739e-07 -13.806607 0 1183562 -13.806607 -13.806607 -2.0424322e-10 -9.7730576e-10 7.9136424e-10 -4.2678815e-10 -13.806607 0 Loop time of 21.676 on 1 procs for 1408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8055739387 -13.806606984 -13.806606984 Force two-norm initial, final = 0.132714 1.13883e-10 Force max component initial, final = 0.129499 2.38166e-11 Final line search alpha, max atom move = 0.5 1.19083e-11 Iterations, force evaluations = 1408 2814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.172 | 21.172 | 21.172 | 0.0 | 97.68 Neigh | 0.075381 | 0.075381 | 0.075381 | 0.0 | 0.35 Comm | 0.11889 | 0.11889 | 0.11889 | 0.0 | 0.55 Output | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.00 Modify | 0.0013485 | 0.0013485 | 0.0013485 | 0.0 | 0.01 Other | | 0.3077 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137310 ave 137310 max 137310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137310 Ave neighs/atom = 1183.71 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 : 1183562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183562 -13.814105 -13.814105 -11.658363 -5.1957096 3.1750602 -32.954439 -13.814105 0 1183600 -13.81476 -13.81476 -1.0230164 -1.8862149 3.3633783 -4.5462127 -13.81476 0 1183700 -13.814797 -13.814797 -0.357725 -0.32476402 -0.75421726 0.0058062939 -13.814797 0 1183800 -13.814799 -13.814799 -0.066665282 -0.088338631 -0.17514214 0.063484925 -13.814799 0 1183900 -13.8148 -13.8148 -0.050885 -0.26523125 0.075206005 0.037370247 -13.8148 0 1184000 -13.814803 -13.814803 0.028899619 0.013809373 0.065847488 0.007041995 -13.814803 0 1184100 -13.814803 -13.814803 0.0076825524 0.013472245 0.0046060538 0.0049693589 -13.814803 0 1184200 -13.814803 -13.814803 0.004931407 0.0063599904 0.0041923603 0.0042418704 -13.814803 0 1184300 -13.814803 -13.814803 -0.0017040963 -0.0022188881 -0.0014884011 -0.0014049998 -13.814803 0 1184400 -13.814803 -13.814803 -0.00011793663 -0.00053959749 0.00020266115 -1.6873558e-05 -13.814803 0 1184500 -13.814803 -13.814803 4.0126427e-05 1.7489709e-05 6.3007126e-05 3.9882446e-05 -13.814803 0 1184600 -13.814803 -13.814803 4.0560582e-05 0.00011315504 1.3490201e-05 -4.9634953e-06 -13.814803 0 1184619 -13.814803 -13.814803 -1.785071e-08 2.9755296e-07 -1.4449365e-07 -2.0661144e-07 -13.814803 0 Loop time of 16.3328 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8141046549 -13.8148025834 -13.8148025834 Force two-norm initial, final = 0.110619 4.31752e-08 Force max component initial, final = 0.106571 9.14198e-09 Final line search alpha, max atom move = 0.5 4.57099e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.942 | 15.942 | 15.942 | 0.0 | 97.61 Neigh | 0.06798 | 0.06798 | 0.06798 | 0.0 | 0.42 Comm | 0.089828 | 0.089828 | 0.089828 | 0.0 | 0.55 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.00 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.01 Other | | 0.2316 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137478 ave 137478 max 137478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137478 Ave neighs/atom = 1185.16 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 : 1184619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184619 -13.819776 -13.819776 -7.6677798 -6.9362364 5.1245389 -21.191642 -13.819776 0 1184700 -13.82006 -13.82006 0.0088747965 0.039837613 -0.0022922783 -0.010920945 -13.82006 0 1184800 -13.820061 -13.820061 -0.036934989 -0.14765327 0.077430442 -0.040582141 -13.820061 0 1184900 -13.820061 -13.820061 -0.064666273 -0.095928681 0.027531541 -0.12560168 -13.820061 0 1185000 -13.820061 -13.820061 0.0068207922 -0.0047476369 0.014814068 0.010395945 -13.820061 0 1185100 -13.820061 -13.820061 -0.0020237099 -0.0021996827 -0.0022391119 -0.0016323351 -13.820061 0 1185200 -13.820061 -13.820061 -0.00022380808 -0.00027821449 -0.00028197298 -0.00011123677 -13.820061 0 1185300 -13.820061 -13.820061 -2.1533389e-05 -2.8079271e-05 -2.9368837e-05 -7.1520589e-06 -13.820061 0 1185330 -13.820061 -13.820061 1.386528e-08 -2.3555397e-06 -2.9585298e-06 5.3556653e-06 -13.820061 0 Loop time of 11.0195 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8197756238 -13.8200613517 -13.8200613517 Force two-norm initial, final = 0.0753621 3.46472e-08 Force max component initial, final = 0.0685036 1.73137e-08 Final line search alpha, max atom move = 0.5 8.65687e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.747 | 10.747 | 10.747 | 0.0 | 97.52 Neigh | 0.053008 | 0.053008 | 0.053008 | 0.0 | 0.48 Comm | 0.061459 | 0.061459 | 0.061459 | 0.0 | 0.56 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.01 Other | | 0.1576 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137478 ave 137478 max 137478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137478 Ave neighs/atom = 1185.16 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 : 1185330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185330 -13.821645 -13.821645 -2.5280825 -8.2059791 7.1221824 -6.5004507 -13.821645 0 1185400 -13.821674 -13.821674 -0.11403461 0.14663421 -0.47243041 -0.016307652 -13.821674 0 1185500 -13.821675 -13.821675 -0.040308574 -0.052483548 -0.041959771 -0.026482404 -13.821675 0 1185600 -13.821675 -13.821675 -0.016482632 -0.010923316 -0.012019265 -0.026505315 -13.821675 0 1185700 -13.821675 -13.821675 -0.0035297278 -0.011738656 0.0035960037 -0.0024465308 -13.821675 0 1185800 -13.821675 -13.821675 -2.7045523e-05 0.0015983417 -0.00098079503 -0.00069868324 -13.821675 0 1185900 -13.821675 -13.821675 0.0017537037 -0.0002603472 0.0036653962 0.001856062 -13.821675 0 1186000 -13.821675 -13.821675 0.00014193469 0.00021733283 -8.8283325e-05 0.00029675456 -13.821675 0 1186046 -13.821675 -13.821675 0.00011920406 5.5913899e-05 -2.2888581e-05 0.00032458685 -13.821675 0 Loop time of 11.0507 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.821645493 -13.8216749421 -13.8216749421 Force two-norm initial, final = 0.0411602 1.17635e-06 Force max component initial, final = 0.0265198 1.049e-06 Final line search alpha, max atom move = 0.5 5.24501e-07 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.824 | 10.824 | 10.824 | 0.0 | 97.95 Neigh | 0.007688 | 0.007688 | 0.007688 | 0.0 | 0.07 Comm | 0.059496 | 0.059496 | 0.059496 | 0.0 | 0.54 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.01 Other | | 0.1582 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137454 ave 137454 max 137454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137454 Ave neighs/atom = 1184.95 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186046 -13.819848 -13.819848 2.6806967 -8.6310391 8.639653 8.0334761 -13.819848 0 1186100 -13.81989 -13.81989 0.81453932 0.54256951 1.3428854 0.55816309 -13.81989 0 1186200 -13.819891 -13.819891 0.0020653929 0.0046375425 0.0061069207 -0.0045482844 -13.819891 0 1186300 -13.819891 -13.819891 0.00073424588 0.00093976464 9.8493411e-05 0.0011644796 -13.819891 0 1186400 -13.819891 -13.819891 -4.5360819e-07 -7.2848074e-07 -2.3797276e-07 -3.9437109e-07 -13.819891 0 1186500 -13.819891 -13.819891 -4.5144889e-05 9.6707515e-06 -7.2436929e-05 -7.2668489e-05 -13.819891 0 1186600 -13.819891 -13.819891 -5.0785409e-08 1.0555749e-08 -1.0493997e-07 -5.7972004e-08 -13.819891 0 1186700 -13.819891 -13.819891 5.2912553e-11 -3.0559644e-10 6.0659333e-10 -1.4225923e-10 -13.819891 0 1186752 -13.819891 -13.819891 -5.6645322e-11 -9.0748659e-11 -1.1608377e-10 3.6896461e-11 -13.819891 0 Loop time of 10.9095 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8198480852 -13.8198912361 -13.8198912361 Force two-norm initial, final = 0.0475581 8.18738e-13 Force max component initial, final = 0.0279191 3.75087e-13 Final line search alpha, max atom move = 1 3.75087e-13 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.686 | 10.686 | 10.686 | 0.0 | 97.95 Neigh | 0.0082688 | 0.0082688 | 0.0082688 | 0.0 | 0.08 Comm | 0.058459 | 0.058459 | 0.058459 | 0.0 | 0.54 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.01 Other | | 0.1563 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137702 ave 137702 max 137702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137702 Ave neighs/atom = 1187.09 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186752 -13.815516 -13.815516 6.5573464 -8.3472398 9.2327377 18.786541 -13.815516 0 1186800 -13.81571 -13.81571 -0.61216839 -1.6125771 0.018746996 -0.24267503 -13.81571 0 1186900 -13.815718 -13.815718 0.088220085 0.086259039 0.098783682 0.079617534 -13.815718 0 1187000 -13.815719 -13.815719 0.089755928 0.15970018 0.17454563 -0.064978025 -13.815719 0 1187100 -13.815719 -13.815719 -0.056320713 -0.011404372 -0.020934234 -0.13662353 -13.815719 0 1187200 -13.815719 -13.815719 0.0031686928 0.0031117113 0.0033189009 0.0030754662 -13.815719 0 1187300 -13.815719 -13.815719 0.0014353385 -0.0031610952 0.00165189 0.0058152206 -13.815719 0 1187400 -13.815719 -13.815719 0.0020807669 0.0064721624 0.00023699028 -0.00046685189 -13.815719 0 1187500 -13.815719 -13.815719 0.00070254403 -0.00011364427 9.001945e-05 0.0021312569 -13.815719 0 1187600 -13.815719 -13.815719 -0.00022025085 3.8899973e-05 5.8241515e-05 -0.00075789404 -13.815719 0 1187700 -13.815719 -13.815719 -0.00027834175 -5.7038196e-05 -8.8133934e-05 -0.00068985312 -13.815719 0 1187800 -13.815719 -13.815719 -0.00036042307 -9.1061028e-06 -4.1188115e-05 -0.001030975 -13.815719 0 1187900 -13.815719 -13.815719 0.00029725422 0.00025551094 0.00028539066 0.00035086107 -13.815719 0 1188000 -13.815719 -13.815719 9.3922246e-06 4.9201214e-05 -1.2208888e-05 -8.8156517e-06 -13.815719 0 1188100 -13.815719 -13.815719 -1.9881651e-05 -2.8049081e-05 -0.00012583729 9.4241418e-05 -13.815719 0 1188200 -13.815719 -13.815719 7.7221475e-06 1.5756838e-05 3.2330093e-05 -2.4920489e-05 -13.815719 0 1188300 -13.815719 -13.815719 -2.3240301e-06 2.9539188e-06 3.7549623e-06 -1.3680972e-05 -13.815719 0 1188400 -13.815719 -13.815719 6.523703e-08 1.7437695e-06 -5.885026e-06 4.3369675e-06 -13.815719 0 1188500 -13.815719 -13.815719 2.2375455e-06 1.0963383e-05 1.2757998e-06 -5.5265463e-06 -13.815719 0 1188536 -13.815719 -13.815719 -5.4874211e-09 -6.8037057e-08 -1.5125676e-07 2.0283155e-07 -13.815719 0 Loop time of 27.5148 on 1 procs for 1784 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8155164688 -13.8157192801 -13.8157192801 Force two-norm initial, final = 0.0739676 3.11912e-09 Force max component initial, final = 0.0607137 6.55465e-10 Final line search alpha, max atom move = 0.5 3.27732e-10 Iterations, force evaluations = 1784 3559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.928 | 26.928 | 26.928 | 0.0 | 97.87 Neigh | 0.042483 | 0.042483 | 0.042483 | 0.0 | 0.15 Comm | 0.14854 | 0.14854 | 0.14854 | 0.0 | 0.54 Output | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.00 Modify | 0.0017662 | 0.0017662 | 0.0017662 | 0.0 | 0.01 Other | | 0.3936 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137686 ave 137686 max 137686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137686 Ave neighs/atom = 1186.95 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 : 1188536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188536 -13.810029 -13.810029 8.6505342 -7.5231521 8.9265922 24.548162 -13.810029 0 1188600 -13.810353 -13.810353 -3.0452488 -3.0738495 -2.4965445 -3.5653523 -13.810353 0 1188700 -13.810359 -13.810359 -0.022328567 0.011196179 -0.030792328 -0.047389552 -13.810359 0 1188800 -13.810359 -13.810359 0.051060331 0.038737653 0.10488317 0.0095601688 -13.810359 0 1188900 -13.81036 -13.81036 0.028869 0.075002779 -0.033774794 0.045379014 -13.81036 0 1189000 -13.81036 -13.81036 0.0017933904 0.006959351 0.00018659436 -0.0017657742 -13.81036 0 1189100 -13.81036 -13.81036 0.0021448654 0.0013526011 0.0052170792 -0.00013508399 -13.81036 0 1189200 -13.81036 -13.81036 0.0029861088 0.0060815106 0.0019527273 0.0009240885 -13.81036 0 1189300 -13.81036 -13.81036 7.9101186e-05 -0.00055936624 0.00019985636 0.00059681344 -13.81036 0 1189400 -13.81036 -13.81036 0.00065274284 0.0011420694 0.00023947168 0.00057668744 -13.81036 0 1189500 -13.81036 -13.81036 5.9546599e-05 0.00011000906 -1.0577567e-06 6.9688494e-05 -13.81036 0 1189593 -13.81036 -13.81036 -4.4253949e-10 -3.9009877e-08 -3.5751662e-07 3.9519887e-07 -13.81036 0 Loop time of 16.3272 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8100292366 -13.8103596312 -13.8103596312 Force two-norm initial, final = 0.0894514 1.08563e-08 Force max component initial, final = 0.0793496 2.56874e-09 Final line search alpha, max atom move = 0.5 1.28437e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.961 | 15.961 | 15.961 | 0.0 | 97.76 Neigh | 0.042876 | 0.042876 | 0.042876 | 0.0 | 0.26 Comm | 0.089073 | 0.089073 | 0.089073 | 0.0 | 0.55 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.00 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.01 Other | | 0.233 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137566 ave 137566 max 137566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137566 Ave neighs/atom = 1185.91 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 : 1189593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189593 -13.804433 -13.804433 9.1153055 -6.4539519 7.983387 25.816481 -13.804433 0 1189600 -13.804677 -13.804677 2.1047331 -1.0795973 3.985518 3.4082787 -13.804677 0 1189700 -13.804781 -13.804781 0.20339766 -0.094830084 -0.12235057 0.82737364 -13.804781 0 1189800 -13.80479 -13.80479 -0.030842046 -0.066677231 -0.023474788 -0.0023741199 -13.80479 0 1189900 -13.80479 -13.80479 -0.013539437 -0.0096280226 -0.0035860492 -0.02740424 -13.80479 0 1190000 -13.80479 -13.80479 0.0047373516 0.0052194153 0.0023232279 0.0066694115 -13.80479 0 1190100 -13.80479 -13.80479 1.8459298e-06 7.5255295e-06 1.5469748e-06 -3.5347151e-06 -13.80479 0 1190200 -13.80479 -13.80479 -9.4406755e-07 -8.9831121e-07 -1.1608914e-06 -7.7300006e-07 -13.80479 0 1190300 -13.80479 -13.80479 -6.7048275e-09 -2.6209735e-07 2.1741874e-07 2.4564126e-08 -13.80479 0 1190303 -13.80479 -13.80479 3.3804337e-07 2.8582158e-07 2.5535733e-07 4.7295119e-07 -13.80479 0 Loop time of 10.9481 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 = -13.8044327634 -13.8047898258 -13.8047898258 Force two-norm initial, final = 0.0915171 1.97091e-09 Force max component initial, final = 0.0834712 1.52909e-09 Final line search alpha, max atom move = 1 1.52909e-09 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.686 | 10.686 | 10.686 | 0.0 | 97.61 Neigh | 0.045487 | 0.045487 | 0.045487 | 0.0 | 0.42 Comm | 0.060321 | 0.060321 | 0.060321 | 0.0 | 0.55 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.00 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.01 Other | | 0.1554 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137393 ave 137393 max 137393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137393 Ave neighs/atom = 1184.42 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 : 1190303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190303 -13.799359 -13.799359 8.534899 -5.2136582 6.7695513 24.048804 -13.799359 0 1190400 -13.799661 -13.799661 0.22345251 0.39769275 0.085643704 0.18702109 -13.799661 0 1190500 -13.799663 -13.799663 -0.048273222 -0.20323615 -0.11127617 0.16969266 -13.799663 0 1190600 -13.799663 -13.799663 -0.0038297808 -0.056272946 0.058603139 -0.013819536 -13.799663 0 1190700 -13.799663 -13.799663 -0.024148482 -0.020547655 -0.019023178 -0.032874614 -13.799663 0 1190800 -13.799663 -13.799663 0.037858713 0.075408689 0.019220143 0.018947307 -13.799663 0 1190900 -13.799663 -13.799663 -0.00042719089 -0.0087547245 -0.00046535417 0.007938506 -13.799663 0 1191000 -13.799663 -13.799663 -0.0018692181 -0.0011436245 -0.0010488308 -0.0034151989 -13.799663 0 1191100 -13.799663 -13.799663 0.00011936052 0.00022790707 0.00011473109 1.5443397e-05 -13.799663 0 1191200 -13.799663 -13.799663 -6.5648288e-06 -9.0940207e-06 -1.8328328e-05 7.7278627e-06 -13.799663 0 1191300 -13.799663 -13.799663 -5.1820957e-09 2.6135441e-07 5.0859613e-07 -7.8549682e-07 -13.799663 0 1191400 -13.799663 -13.799663 9.6744747e-09 9.6396498e-09 8.3520611e-09 1.1031713e-08 -13.799663 0 1191500 -13.799663 -13.799663 -3.1884546e-08 -2.3995661e-08 -1.6582612e-08 -5.5075365e-08 -13.799663 0 1191600 -13.799663 -13.799663 1.0776843e-08 8.7864105e-09 1.2868711e-08 1.0675407e-08 -13.799663 0 1191700 -13.799663 -13.799663 1.246174e-09 1.1189278e-09 1.1850568e-09 1.4345372e-09 -13.799663 0 1191704 -13.799663 -13.799663 -1.4394038e-10 -1.6791619e-09 4.315184e-10 8.1582235e-10 -13.799663 0 Loop time of 21.4816 on 1 procs for 1401 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7993586733 -13.7996632868 -13.7996632868 Force two-norm initial, final = 0.0840966 6.22566e-12 Force max component initial, final = 0.0777778 5.4327e-12 Final line search alpha, max atom move = 1 5.4327e-12 Iterations, force evaluations = 1401 2795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.025 | 21.025 | 21.025 | 0.0 | 97.87 Neigh | 0.033516 | 0.033516 | 0.033516 | 0.0 | 0.16 Comm | 0.11561 | 0.11561 | 0.11561 | 0.0 | 0.54 Output | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.00 Modify | 0.0013514 | 0.0013514 | 0.0013514 | 0.0 | 0.01 Other | | 0.3059 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137335 ave 137335 max 137335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137335 Ave neighs/atom = 1183.92 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 : 1191704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191704 -13.795146 -13.795146 7.1180267 -4.1086735 5.2795606 20.183193 -13.795146 0 1191800 -13.795361 -13.795361 -0.08228625 0.037204855 0.025165846 -0.30922945 -13.795361 0 1191900 -13.795361 -13.795361 -0.0065515847 0.0013082537 -0.01214592 -0.0088170877 -13.795361 0 1192000 -13.795361 -13.795361 -0.0030302583 -0.0066692745 -0.0048475237 0.0024260233 -13.795361 0 1192064 -13.795361 -13.795361 -9.4739741e-08 7.0264555e-05 -0.00014602629 7.5477515e-05 -13.795361 0 Loop time of 5.54937 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7951459846 -13.7953612401 -13.7953612401 Force two-norm initial, final = 0.0700884 6.72264e-07 Force max component initial, final = 0.0652935 4.72493e-07 Final line search alpha, max atom move = 0.5 2.36247e-07 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4079 | 5.4079 | 5.4079 | 0.0 | 97.45 Neigh | 0.030983 | 0.030983 | 0.030983 | 0.0 | 0.56 Comm | 0.030995 | 0.030995 | 0.030995 | 0.0 | 0.56 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.00 Modify | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.01 Other | | 0.07909 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137311 ave 137311 max 137311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137311 Ave neighs/atom = 1183.72 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 : 1192064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192064 -13.791963 -13.791963 5.3978429 -2.9891578 3.8646585 15.318028 -13.791963 0 1192100 -13.792078 -13.792078 0.032192673 -0.79706219 1.8771322 -0.98349202 -13.792078 0 1192200 -13.792085 -13.792085 0.15434657 0.17691425 0.71102213 -0.42489668 -13.792085 0 1192300 -13.792087 -13.792087 0.033282069 -0.16564909 0.0439734 0.22152189 -13.792087 0 1192400 -13.792088 -13.792088 0.023603622 -0.039245576 -0.028916054 0.1389725 -13.792088 0 1192500 -13.792088 -13.792088 0.00011685892 0.00031354935 -0.00045064078 0.0004876682 -13.792088 0 1192600 -13.792088 -13.792088 0.0011517264 -0.0014226496 -0.0012554341 0.0061332629 -13.792088 0 1192700 -13.792088 -13.792088 -0.00013652478 -0.00016359759 -0.00021759099 -2.8385758e-05 -13.792088 0 1192770 -13.792088 -13.792088 -1.0647259e-08 1.8626346e-07 -3.5689244e-07 1.386872e-07 -13.792088 0 Loop time of 10.8899 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7919628584 -13.7920878478 -13.7920878478 Force two-norm initial, final = 0.0530082 6.71182e-08 Force max component initial, final = 0.049566 1.48754e-08 Final line search alpha, max atom move = 0.5 7.43768e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.65 | 10.65 | 10.65 | 0.0 | 97.80 Neigh | 0.023188 | 0.023188 | 0.023188 | 0.0 | 0.21 Comm | 0.059687 | 0.059687 | 0.059687 | 0.0 | 0.55 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.01 Other | | 0.1562 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137207 ave 137207 max 137207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137207 Ave neighs/atom = 1182.82 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 : 1192770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192770 -13.78989 -13.78989 3.5193998 -1.910144 2.4726868 9.9956567 -13.78989 0 1192800 -13.78994 -13.78994 -0.13308907 -0.71957136 -0.32272918 0.64303333 -13.78994 0 1192900 -13.789943 -13.789943 0.023111546 0.03284923 0.015554987 0.02093042 -13.789943 0 1193000 -13.789943 -13.789943 0.071279535 -0.0089024202 0.083374927 0.1393661 -13.789943 0 1193100 -13.789944 -13.789944 0.0071072797 0.0073634603 0.0079699805 0.0059883983 -13.789944 0 1193200 -13.789944 -13.789944 0.041093646 0.031303526 0.050497474 0.041479938 -13.789944 0 1193300 -13.789944 -13.789944 0.000291049 0.0010446437 0.00054930382 -0.00072080051 -13.789944 0 1193400 -13.789944 -13.789944 -0.00089356021 0.00052175066 -0.00085265978 -0.0023497715 -13.789944 0 1193481 -13.789944 -13.789944 -1.2132701e-07 -3.7034528e-05 4.5694527e-05 -9.0239802e-06 -13.789944 0 Loop time of 10.9644 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7898899307 -13.7899436406 -13.7899436406 Force two-norm initial, final = 0.0345287 2.43069e-07 Force max component initial, final = 0.0323497 1.479e-07 Final line search alpha, max atom move = 0.5 7.39502e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.728 | 10.728 | 10.728 | 0.0 | 97.84 Neigh | 0.018923 | 0.018923 | 0.018923 | 0.0 | 0.17 Comm | 0.059826 | 0.059826 | 0.059826 | 0.0 | 0.55 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.01 Other | | 0.1571 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137247 ave 137247 max 137247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137247 Ave neighs/atom = 1183.16 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 : 1193481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193481 -13.788962 -13.788962 1.5980407 -0.82658358 1.0786022 4.5421036 -13.788962 0 1193500 -13.788972 -13.788972 0.51881058 -0.047668612 0.98161584 0.62248452 -13.788972 0 1193600 -13.788973 -13.788973 -0.064599363 0.14866973 -0.27380561 -0.068662213 -13.788973 0 1193700 -13.788973 -13.788973 -0.00083552941 -0.03231538 0.0073460926 0.022462699 -13.788973 0 1193800 -13.788973 -13.788973 0.012505332 0.02642302 0.011427479 -0.00033450435 -13.788973 0 1193900 -13.788973 -13.788973 0.0059207783 0.002513237 0.0088432257 0.0064058721 -13.788973 0 1194000 -13.788973 -13.788973 0.00036901998 0.0014504622 0.00022602026 -0.00056942251 -13.788973 0 1194100 -13.788973 -13.788973 -9.5147171e-05 -0.00014614812 -2.0168177e-05 -0.00011912522 -13.788973 0 1194187 -13.788973 -13.788973 -3.8414693e-08 -3.4174269e-08 -2.9120507e-08 -5.1949304e-08 -13.788973 0 Loop time of 10.8348 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7889619929 -13.7889730274 -13.7889730274 Force two-norm initial, final = 0.0156278 1.29552e-08 Force max component initial, final = 0.0147017 2.32356e-09 Final line search alpha, max atom move = 0.5 1.16178e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.612 | 10.612 | 10.612 | 0.0 | 97.95 Neigh | 0.0076432 | 0.0076432 | 0.0076432 | 0.0 | 0.07 Comm | 0.058555 | 0.058555 | 0.058555 | 0.0 | 0.54 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.01 Other | | 0.1554 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137191 ave 137191 max 137191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137191 Ave neighs/atom = 1182.68 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194187 -13.789191 -13.789191 -0.33722563 0.20381061 -0.22522252 -0.99026498 -13.789191 0 1194200 -13.789192 -13.789192 -0.32614953 -0.49324978 -0.18842703 -0.29677178 -13.789192 0 1194300 -13.789192 -13.789192 0.00095874057 0.005461161 0.0049142736 -0.0074992128 -13.789192 0 1194400 -13.789192 -13.789192 -0.0036925026 -0.0019705683 -0.0024842557 -0.0066226838 -13.789192 0 1194500 -13.789192 -13.789192 -0.0014157758 -0.0023375572 -0.0021420639 0.00023229385 -13.789192 0 1194600 -13.789192 -13.789192 9.9527845e-05 0.00031023006 1.1846921e-05 -2.3493452e-05 -13.789192 0 1194700 -13.789192 -13.789192 -0.00010357155 -0.00013649926 -0.00012562433 -4.8591069e-05 -13.789192 0 1194800 -13.789192 -13.789192 1.0771141e-05 -1.8161269e-05 -9.9035133e-06 6.0378205e-05 -13.789192 0 1194847 -13.789192 -13.789192 -6.0014184e-06 -8.7596691e-06 -8.8759834e-06 -3.6860266e-07 -13.789192 0 Loop time of 10.1051 on 1 procs for 660 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7891914217 -13.7891919613 -13.7891919613 Force two-norm initial, final = 0.00341452 4.04253e-08 Force max component initial, final = 0.00320543 2.87307e-08 Final line search alpha, max atom move = 1 2.87307e-08 Iterations, force evaluations = 660 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9038 | 9.9038 | 9.9038 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054308 | 0.054308 | 0.054308 | 0.0 | 0.54 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.01 Other | | 0.1461 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137173 ave 137173 max 137173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137173 Ave neighs/atom = 1182.53 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194847 -13.790575 -13.790575 -2.1688722 1.2332803 -1.4883379 -6.2515591 -13.790575 0 1194900 -13.790596 -13.790596 -0.14516467 -0.041129061 -0.21355827 -0.18080669 -13.790596 0 1195000 -13.790597 -13.790597 0.039215407 0.016062279 0.062384484 0.039199456 -13.790597 0 1195100 -13.790597 -13.790597 -0.0075852172 -0.002591159 -0.0090444536 -0.011120039 -13.790597 0 1195200 -13.790597 -13.790597 -2.8218613e-05 0.030719086 -0.015459231 -0.015344511 -13.790597 0 1195300 -13.790597 -13.790597 -0.00026366987 0.0012641754 -0.0014485394 -0.00060664563 -13.790597 0 1195375 -13.790597 -13.790597 -2.2502579e-05 -2.6868345e-05 -3.265434e-05 -7.9850518e-06 -13.790597 0 Loop time of 8.11693 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.7905747329 -13.7905970664 -13.7905970664 Force two-norm initial, final = 0.0215814 2.30002e-07 Force max component initial, final = 0.0202357 1.05692e-07 Final line search alpha, max atom move = 0.5 5.28459e-08 Iterations, force evaluations = 528 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9435 | 7.9435 | 7.9435 | 0.0 | 97.86 Neigh | 0.012284 | 0.012284 | 0.012284 | 0.0 | 0.15 Comm | 0.04413 | 0.04413 | 0.04413 | 0.0 | 0.54 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.01 Other | | 0.1163 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137189 ave 137189 max 137189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137189 Ave neighs/atom = 1182.66 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 : 1195375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195375 -13.79309 -13.79309 -3.9420342 2.2400352 -2.7365433 -11.329595 -13.79309 0 1195400 -13.793158 -13.793158 1.1119859 1.7921527 1.3017714 0.24203354 -13.793158 0 1195500 -13.793163 -13.793163 0.47655882 0.30834323 0.88648788 0.23484535 -13.793163 0 1195600 -13.793164 -13.793164 -0.0061780281 -0.060167242 -0.023346347 0.064979504 -13.793164 0 1195700 -13.793164 -13.793164 -0.027845201 -0.0058885957 -0.037950897 -0.039696109 -13.793164 0 1195800 -13.793164 -13.793164 0.0018021894 0.0056711538 -0.00033498971 7.0404218e-05 -13.793164 0 1195900 -13.793164 -13.793164 0.0021892743 -0.0014188092 0.01018502 -0.0021983876 -13.793164 0 1196000 -13.793164 -13.793164 0.00031435772 0.00061967864 0.00012584183 0.0001975527 -13.793164 0 1196086 -13.793164 -13.793164 1.7107553e-07 6.9566642e-07 -9.0202612e-07 7.195863e-07 -13.793164 0 Loop time of 10.9125 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7930903037 -13.793164143 -13.793164143 Force two-norm initial, final = 0.0391326 5.45592e-08 Force max component initial, final = 0.03667 1.16737e-08 Final line search alpha, max atom move = 0.5 5.83685e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.666 | 10.666 | 10.666 | 0.0 | 97.74 Neigh | 0.029774 | 0.029774 | 0.029774 | 0.0 | 0.27 Comm | 0.059973 | 0.059973 | 0.059973 | 0.0 | 0.55 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.01 Other | | 0.1559 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137192 ave 137192 max 137192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137192 Ave neighs/atom = 1182.69 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 : 1196086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196086 -13.796686 -13.796686 -5.5457232 3.1868255 -3.9685729 -15.855422 -13.796686 0 1196100 -13.796807 -13.796807 -0.29092468 -0.10103741 -0.5256873 -0.24604934 -13.796807 0 1196200 -13.796834 -13.796834 0.044399438 -0.0079661059 0.038152388 0.10301203 -13.796834 0 1196300 -13.796834 -13.796834 -0.025510187 -0.060880134 -0.0019922738 -0.013658152 -13.796834 0 1196400 -13.796834 -13.796834 0.004838136 0.0022542874 0.0062054234 0.0060546973 -13.796834 0 1196500 -13.796834 -13.796834 -0.010340642 -0.010574975 -0.012211946 -0.0082350045 -13.796834 0 1196600 -13.796834 -13.796834 -0.00065820042 0.0062254119 0.00087086634 -0.0090708795 -13.796834 0 1196700 -13.796834 -13.796834 0.00049320673 0.0015273701 0.0012065487 -0.0012542986 -13.796834 0 1196797 -13.796834 -13.796834 -3.2556651e-06 -5.7393594e-06 -7.7239215e-07 -3.2552437e-06 -13.796834 0 Loop time of 10.9384 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7966856233 -13.7968337386 -13.7968337386 Force two-norm initial, final = 0.054905 6.95801e-07 Force max component initial, final = 0.0513113 1.43511e-07 Final line search alpha, max atom move = 0.5 7.17554e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.677 | 10.677 | 10.677 | 0.0 | 97.61 Neigh | 0.044471 | 0.044471 | 0.044471 | 0.0 | 0.41 Comm | 0.060515 | 0.060515 | 0.060515 | 0.0 | 0.55 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.01 Other | | 0.1559 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137114 ave 137114 max 137114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137114 Ave neighs/atom = 1182.02 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 : 1196797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196797 -13.80124 -13.80124 -6.948622 4.0851755 -5.1864393 -19.744602 -13.80124 0 1196800 -13.801256 -13.801256 2.290541 -5.9012132 3.9835357 8.7893007 -13.801256 0 1196900 -13.801472 -13.801472 -0.047022098 -0.017480778 -0.038737392 -0.084848122 -13.801472 0 1197000 -13.801473 -13.801473 -0.00052672811 0.0036030863 0.0076940215 -0.012877292 -13.801473 0 1197100 -13.801473 -13.801473 0.0022223947 0.0021245576 0.023459385 -0.018916758 -13.801473 0 1197158 -13.801473 -13.801473 -4.877616e-06 -5.1185156e-06 -6.2371296e-06 -3.2772028e-06 -13.801473 0 Loop time of 5.58138 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8012396207 -13.801472789 -13.801472789 Force two-norm initial, final = 0.0686251 2.25256e-07 Force max component initial, final = 0.0638847 4.45401e-08 Final line search alpha, max atom move = 0.5 2.22701e-08 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4135 | 5.4135 | 5.4135 | 0.0 | 96.99 Neigh | 0.055577 | 0.055577 | 0.055577 | 0.0 | 1.00 Comm | 0.032574 | 0.032574 | 0.032574 | 0.0 | 0.58 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.01 Other | | 0.07924 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137144 ave 137144 max 137144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137144 Ave neighs/atom = 1182.28 Neighbor list builds = 30 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 : 1197158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197158 -13.806517 -13.806517 -7.8785997 5.0755506 -6.3337975 -22.377552 -13.806517 0 1197200 -13.806806 -13.806806 0.1506398 0.28299568 0.078488511 0.090435218 -13.806806 0 1197300 -13.806822 -13.806822 0.034697198 0.15150924 -0.056702229 0.0092845856 -13.806822 0 1197400 -13.806823 -13.806823 0.043527018 -0.051792332 0.097670069 0.084703318 -13.806823 0 1197500 -13.806823 -13.806823 0.0066384309 0.015756193 0.0003357271 0.0038233726 -13.806823 0 1197600 -13.806823 -13.806823 -0.0006786746 -0.00058264632 0.0036598897 -0.0051132672 -13.806823 0 1197700 -13.806823 -13.806823 -1.6038101e-05 0.0010218688 -0.00057713624 -0.00049284684 -13.806823 0 1197800 -13.806823 -13.806823 0.00019481977 0.00052297696 0.00015207391 -9.0591558e-05 -13.806823 0 1197900 -13.806823 -13.806823 2.0664321e-05 5.6104465e-05 -6.4994419e-07 6.5384426e-06 -13.806823 0 1198000 -13.806823 -13.806823 -4.2552746e-06 -3.4638465e-09 -7.2902929e-06 -5.4720671e-06 -13.806823 0 1198100 -13.806823 -13.806823 -7.5922057e-07 -2.2865731e-06 -1.498318e-06 1.5072293e-06 -13.806823 0 1198200 -13.806823 -13.806823 6.4583782e-07 4.4222973e-07 6.6989786e-07 8.2538587e-07 -13.806823 0 1198215 -13.806823 -13.806823 -4.7263204e-10 -1.5441981e-09 1.8797183e-09 -1.7534163e-09 -13.806823 0 Loop time of 16.2731 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8065172486 -13.8068229884 -13.8068229884 Force two-norm initial, final = 0.0784392 6.59623e-10 Force max component initial, final = 0.0723859 1.343e-10 Final line search alpha, max atom move = 0.5 6.715e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.891 | 15.891 | 15.891 | 0.0 | 97.66 Neigh | 0.056287 | 0.056287 | 0.056287 | 0.0 | 0.35 Comm | 0.090617 | 0.090617 | 0.090617 | 0.0 | 0.56 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.01 Other | | 0.2333 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137240 ave 137240 max 137240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137240 Ave neighs/atom = 1183.1 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 : 1198215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198215 -13.812083 -13.812083 -8.1338422 6.0498621 -7.3716616 -23.079727 -13.812083 0 1198300 -13.812386 -13.812386 -0.62979931 -0.83363758 -1.5115243 0.45576394 -13.812386 0 1198400 -13.812403 -13.812403 0.47067842 1.0040262 0.15744998 0.25055909 -13.812403 0 1198500 -13.812414 -13.812414 -0.04792 -0.07865377 -0.11895674 0.05385051 -13.812414 0 1198600 -13.812415 -13.812415 0.013797451 -0.024416951 -0.076434286 0.14224359 -13.812415 0 1198700 -13.812415 -13.812415 0.00033660045 0.0047783104 -0.0020629334 -0.0017055756 -13.812415 0 1198800 -13.812415 -13.812415 -5.3141168e-05 -0.00023612614 -4.6505857e-06 8.1353218e-05 -13.812415 0 1198866 -13.812415 -13.812415 6.8661695e-05 -9.0317893e-06 7.3006614e-05 0.00014201026 -13.812415 0 Loop time of 10.0712 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 = -13.8120830843 -13.8124146532 -13.8124146532 Force two-norm initial, final = 0.0822404 9.08415e-07 Force max component initial, final = 0.0746366 4.59268e-07 Final line search alpha, max atom move = 1 4.59268e-07 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8283 | 9.8283 | 9.8283 | 0.0 | 97.59 Neigh | 0.041618 | 0.041618 | 0.041618 | 0.0 | 0.41 Comm | 0.056382 | 0.056382 | 0.056382 | 0.0 | 0.56 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.00 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.01 Other | | 0.1442 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137456 ave 137456 max 137456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137456 Ave neighs/atom = 1184.97 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198866 -13.817205 -13.817205 -7.3154452 7.0100509 -8.1213637 -20.835023 -13.817205 0 1198900 -13.817451 -13.817451 -0.30117245 1.6239922 -0.30273362 -2.2247759 -13.817451 0 1199000 -13.817474 -13.817474 0.44975419 0.26664769 0.85368035 0.22893453 -13.817474 0 1199100 -13.817479 -13.817479 -0.009619938 0.10206199 -0.104978 -0.025943811 -13.817479 0 1199200 -13.817479 -13.817479 0.0035679368 -0.034428648 0.070182521 -0.025050063 -13.817479 0 1199300 -13.817479 -13.817479 0.0058317627 0.0029382543 0.0029268412 0.011630193 -13.817479 0 1199400 -13.817479 -13.817479 0.001088456 0.0059010494 0.0015659093 -0.0042015906 -13.817479 0 1199500 -13.817479 -13.817479 -0.00046089128 -0.00043451653 -0.00062651722 -0.00032164008 -13.817479 0 1199600 -13.817479 -13.817479 3.4351399e-06 8.3546386e-06 5.9948134e-06 -4.0440322e-06 -13.817479 0 1199673 -13.817479 -13.817479 2.206129e-07 1.8813226e-06 -2.5133613e-06 1.2938774e-06 -13.817479 0 Loop time of 12.422 on 1 procs for 807 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8172050464 -13.8174793727 -13.8174793727 Force two-norm initial, final = 0.0770737 1.11463e-08 Force max component initial, final = 0.0673587 8.12467e-09 Final line search alpha, max atom move = 1 8.12467e-09 Iterations, force evaluations = 807 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.136 | 12.136 | 12.136 | 0.0 | 97.70 Neigh | 0.037783 | 0.037783 | 0.037783 | 0.0 | 0.30 Comm | 0.06873 | 0.06873 | 0.06873 | 0.0 | 0.55 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.01 Other | | 0.1781 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137520 ave 137520 max 137520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137520 Ave neighs/atom = 1185.52 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 : 1199673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199673 -13.820797 -13.820797 -5.002934 7.8689494 -8.4454868 -14.432265 -13.820797 0 1199700 -13.820905 -13.820905 -0.017991179 1.7565064 -1.4682883 -0.34219162 -13.820905 0 1199800 -13.82093 -13.82093 0.11198321 0.06475185 0.15657232 0.11462547 -13.82093 0 1199900 -13.820931 -13.820931 0.0029803341 0.091332593 -0.025339801 -0.05705179 -13.820931 0 1200000 -13.820931 -13.820931 -0.047983588 -0.1397076 -0.025865071 0.021621905 -13.820931 0 1200100 -13.820931 -13.820931 0.00053277857 9.5489791e-05 0.0020092092 -0.00050636329 -13.820931 0 1200200 -13.820931 -13.820931 0.0017584493 -0.01409406 0.0064879544 0.012881453 -13.820931 0 1200300 -13.820931 -13.820931 0.001521992 0.0011924685 0.0059884799 -0.0026149722 -13.820931 0 1200305 -13.820931 -13.820931 -0.00010973479 -0.0004300786 -0.00070071449 0.00080158871 -13.820931 0 Loop time of 9.75502 on 1 procs for 632 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8207970062 -13.8209309898 -13.8209309898 Force two-norm initial, final = 0.0605396 6.37417e-06 Force max component initial, final = 0.0466474 2.591e-06 Final line search alpha, max atom move = 1 2.591e-06 Iterations, force evaluations = 632 1263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.519 | 9.519 | 9.519 | 0.0 | 97.58 Neigh | 0.041183 | 0.041183 | 0.041183 | 0.0 | 0.42 Comm | 0.054443 | 0.054443 | 0.054443 | 0.0 | 0.56 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.01 Other | | 0.1395 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137446 ave 137446 max 137446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137446 Ave neighs/atom = 1184.88 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 : 1200305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200305 -13.821563 -13.821563 -0.86412469 8.4319091 -8.0385719 -2.9857113 -13.821563 0 1200400 -13.821573 -13.821573 -0.0065186511 -0.025771392 0.029921084 -0.023705645 -13.821573 0 1200500 -13.821573 -13.821573 -0.012916359 -0.0059966794 -0.025792552 -0.0069598453 -13.821573 0 1200600 -13.821573 -13.821573 -0.02457972 -0.027043045 -0.029602159 -0.017093958 -13.821573 0 1200700 -13.821573 -13.821573 -0.0089621389 -0.0037994066 -0.014771035 -0.0083159752 -13.821573 0 1200800 -13.821573 -13.821573 2.0103293e-05 -0.0011118863 0.001268089 -9.5892748e-05 -13.821573 0 1200900 -13.821573 -13.821573 0.00013597691 0.00036247483 -0.00012289582 0.00016835173 -13.821573 0 1201000 -13.821573 -13.821573 -0.0001731327 -6.8693938e-05 -0.00028192847 -0.00016877569 -13.821573 0 1201100 -13.821573 -13.821573 5.4770161e-05 5.9702869e-05 6.1867208e-05 4.2740407e-05 -13.821573 0 1201200 -13.821573 -13.821573 2.114168e-07 -4.1120642e-06 -5.6051171e-07 5.3068263e-06 -13.821573 0 1201216 -13.821573 -13.821573 4.9002978e-06 5.8821099e-06 5.5311769e-06 3.2876066e-06 -13.821573 0 Loop time of 14.001 on 1 procs for 911 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.821562797 -13.821573395 -13.821573395 Force two-norm initial, final = 0.038918 2.89036e-08 Force max component initial, final = 0.0272489 1.90045e-08 Final line search alpha, max atom move = 1 1.90045e-08 Iterations, force evaluations = 911 1819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.72 | 13.72 | 13.72 | 0.0 | 97.99 Neigh | 0.0038021 | 0.0038021 | 0.0038021 | 0.0 | 0.03 Comm | 0.075188 | 0.075188 | 0.075188 | 0.0 | 0.54 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.01 Other | | 0.2011 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137430 ave 137430 max 137430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137430 Ave neighs/atom = 1184.74 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 : 1201216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201216 -13.818517 -13.818517 4.7305081 8.3357449 -6.8234005 12.67918 -13.818517 0 1201300 -13.818612 -13.818612 -0.25211401 -0.37895448 -0.32037285 -0.057014715 -13.818612 0 1201400 -13.818613 -13.818613 0.01482121 0.02247433 0.019556989 0.0024323116 -13.818613 0 1201500 -13.818613 -13.818613 0.011298186 0.027402722 -0.0087716266 0.015263464 -13.818613 0 1201600 -13.818613 -13.818613 0.0014337293 0.0046863886 0.0057746376 -0.0061598384 -13.818613 0 1201700 -13.818613 -13.818613 -0.00051459676 -0.00012221202 1.8288409e-05 -0.0014398667 -13.818613 0 1201800 -13.818613 -13.818613 -4.8971068e-05 -5.2409388e-05 -5.1491998e-05 -4.3011818e-05 -13.818613 0 1201900 -13.818613 -13.818613 -5.0243174e-06 -1.1589246e-05 -1.2296706e-05 8.8129996e-06 -13.818613 0 1201931 -13.818613 -13.818613 1.701223e-07 -8.513518e-08 1.3296733e-07 4.6253475e-07 -13.818613 0 Loop time of 10.9711 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8185172619 -13.8186128254 -13.8186128254 Force two-norm initial, final = 0.0544697 2.84465e-09 Force max component initial, final = 0.0409734 1.49465e-09 Final line search alpha, max atom move = 0.5 7.47326e-10 Iterations, force evaluations = 715 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.74 | 10.74 | 10.74 | 0.0 | 97.89 Neigh | 0.014602 | 0.014602 | 0.014602 | 0.0 | 0.13 Comm | 0.059071 | 0.059071 | 0.059071 | 0.0 | 0.54 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.01 Other | | 0.1564 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137358 ave 137358 max 137358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137358 Ave neighs/atom = 1184.12 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 : 1201931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201931 -13.811691 -13.811691 10.548095 7.2878242 -5.0591467 29.415608 -13.811691 0 1202000 -13.812154 -13.812154 -0.051072095 -0.054556833 -0.000248777 -0.098410676 -13.812154 0 1202100 -13.812159 -13.812159 -0.1065586 -0.20631495 -0.035559466 -0.077801394 -13.812159 0 1202200 -13.81216 -13.81216 0.1234063 -0.0318382 0.26593763 0.13611947 -13.81216 0 1202300 -13.812161 -13.812161 0.078985949 0.12039695 0.15092426 -0.03436336 -13.812161 0 1202400 -13.812161 -13.812161 0.062474288 0.024345284 0.066919212 0.096158368 -13.812161 0 1202500 -13.812161 -13.812161 0.0065628128 -0.022670354 -0.0015027932 0.043861586 -13.812161 0 1202600 -13.812161 -13.812161 0.017622574 -0.022533421 0.039591466 0.035809678 -13.812161 0 1202700 -13.812161 -13.812161 0.00044161759 0.002235465 -0.00030534421 -0.00060526801 -13.812161 0 1202800 -13.812161 -13.812161 0.00011656937 9.6630889e-05 2.232311e-05 0.00023075412 -13.812161 0 1202900 -13.812161 -13.812161 -0.0002196737 -0.00017186759 -0.00019251967 -0.00029463385 -13.812161 0 1202986 -13.812161 -13.812161 9.8259677e-08 -3.5056227e-07 6.7540171e-07 -3.0060408e-08 -13.812161 0 Loop time of 16.2103 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8116905766 -13.8121614986 -13.8121614986 Force two-norm initial, final = 0.101334 1.25702e-08 Force max component initial, final = 0.0950714 2.65583e-09 Final line search alpha, max atom move = 0.5 1.32792e-09 Iterations, force evaluations = 1055 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.845 | 15.845 | 15.845 | 0.0 | 97.75 Neigh | 0.044264 | 0.044264 | 0.044264 | 0.0 | 0.27 Comm | 0.088255 | 0.088255 | 0.088255 | 0.0 | 0.54 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.01 Other | | 0.2317 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137342 ave 137342 max 137342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137342 Ave neighs/atom = 1183.98 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 : 1202986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202986 -13.802241 -13.802241 15.13842 5.4552353 -3.1706259 43.130651 -13.802241 0 1203000 -13.803011 -13.803011 0.53092854 -0.015668418 -0.90342698 2.511881 -13.803011 0 1203100 -13.803191 -13.803191 0.05119128 0.63872267 -0.13454646 -0.35060237 -13.803191 0 1203200 -13.803194 -13.803194 0.16763611 0.019742347 0.29117491 0.19199108 -13.803194 0 1203300 -13.803195 -13.803195 -0.046683189 -0.0040875677 -0.16192109 0.025959092 -13.803195 0 1203400 -13.803195 -13.803195 0.00068037994 0.00064146798 -0.00093697388 0.0023366457 -13.803195 0 1203500 -13.803195 -13.803195 0.00023230193 0.00051971223 -0.00093176248 0.001108956 -13.803195 0 1203600 -13.803195 -13.803195 1.017351e-05 7.0699247e-06 -1.4108603e-05 3.7559207e-05 -13.803195 0 1203692 -13.803195 -13.803195 1.0282243e-09 7.6908447e-09 -1.3291771e-08 8.6855996e-09 -13.803195 0 Loop time of 10.8514 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8022412904 -13.803195012 -13.803195012 Force two-norm initial, final = 0.143948 4.36746e-09 Force max component initial, final = 0.139442 7.36622e-10 Final line search alpha, max atom move = 0.5 3.68311e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.587 | 10.587 | 10.587 | 0.0 | 97.57 Neigh | 0.048176 | 0.048176 | 0.048176 | 0.0 | 0.44 Comm | 0.0605 | 0.0605 | 0.0605 | 0.0 | 0.56 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.01 Other | | 0.1546 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137222 ave 137222 max 137222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137222 Ave neighs/atom = 1182.95 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 : 1203692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203692 -13.791706 -13.791706 17.603623 3.1806918 -1.6743446 51.30452 -13.791706 0 1203700 -13.792591 -13.792591 -2.1474953 -1.3105356 -1.0789172 -4.0530331 -13.792591 0 1203800 -13.792986 -13.792986 0.15839017 0.47410835 -0.049610234 0.050672398 -13.792986 0 1203900 -13.792989 -13.792989 0.16990111 0.24335407 -0.17732443 0.4436737 -13.792989 0 1204000 -13.792992 -13.792992 0.044680556 0.24320657 -0.069591458 -0.039573443 -13.792992 0 1204100 -13.792994 -13.792994 -0.001170811 -0.0053174888 -0.009847953 0.011653009 -13.792994 0 1204200 -13.792994 -13.792994 0.0026884101 0.0062321044 0.00070515642 0.0011279695 -13.792994 0 1204300 -13.792994 -13.792994 0.00071535664 0.0017533911 0.0005810664 -0.00018838756 -13.792994 0 1204400 -13.792994 -13.792994 -3.4206682e-05 -0.00011800065 2.7448314e-05 -1.2067713e-05 -13.792994 0 1204405 -13.792994 -13.792994 1.5085895e-05 0.00013498167 0.00018321565 -0.00027293963 -13.792994 0 Loop time of 10.9677 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7917059696 -13.7929942201 -13.7929942201 Force two-norm initial, final = 0.169879 1.69939e-06 Force max component initial, final = 0.165944 8.82737e-07 Final line search alpha, max atom move = 0.5 4.41369e-07 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.671 | 10.671 | 10.671 | 0.0 | 97.29 Neigh | 0.077801 | 0.077801 | 0.077801 | 0.0 | 0.71 Comm | 0.062462 | 0.062462 | 0.062462 | 0.0 | 0.57 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.01 Other | | 0.1557 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137230 ave 137230 max 137230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137230 Ave neighs/atom = 1183.02 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 : 1204405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204405 -13.781262 -13.781262 18.203107 1.1751821 -0.60764326 54.041782 -13.781262 0 1204500 -13.782621 -13.782621 -0.045258012 0.10051092 -0.50214243 0.26585747 -13.782621 0 1204600 -13.782633 -13.782633 -0.0020657312 0.17003915 -0.41071754 0.23448119 -13.782633 0 1204700 -13.782636 -13.782636 0.33299788 0.66413597 -0.0088199024 0.34367757 -13.782636 0 1204800 -13.782643 -13.782643 -0.33905161 -0.34938322 -0.40094299 -0.2668286 -13.782643 0 1204900 -13.782643 -13.782643 -0.0028526286 0.00072864827 -0.031187832 0.021901298 -13.782643 0 1205000 -13.782643 -13.782643 -0.00036132207 -8.2541207e-05 -0.00040116236 -0.00060026265 -13.782643 0 1205100 -13.782643 -13.782643 -1.5679201e-05 -1.222799e-05 -1.0081583e-05 -2.4728031e-05 -13.782643 0 1205200 -13.782643 -13.782643 3.3542587e-07 1.9534883e-07 1.7543078e-07 6.3549799e-07 -13.782643 0 1205243 -13.782643 -13.782643 4.6827997e-08 3.4051524e-08 2.7840396e-08 7.8592071e-08 -13.782643 0 Loop time of 12.9057 on 1 procs for 838 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7812616149 -13.7826429275 -13.7826429275 Force two-norm initial, final = 0.178546 2.97951e-10 Force max component initial, final = 0.174892 2.54324e-10 Final line search alpha, max atom move = 1 2.54324e-10 Iterations, force evaluations = 838 1675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.581 | 12.581 | 12.581 | 0.0 | 97.49 Neigh | 0.065384 | 0.065384 | 0.065384 | 0.0 | 0.51 Comm | 0.072864 | 0.072864 | 0.072864 | 0.0 | 0.56 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.01 Other | | 0.185 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137080 ave 137080 max 137080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137080 Ave neighs/atom = 1181.72 Neighbor list builds = 35 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 : 1205243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205243 -13.771566 -13.771566 17.381999 -0.43684655 0.026569358 52.556273 -13.771566 0 1205300 -13.772808 -13.772808 -0.21006143 -0.14469247 -0.006552457 -0.47893936 -13.772808 0 1205400 -13.772849 -13.772849 0.1856373 0.22172059 0.23063435 0.10455696 -13.772849 0 1205500 -13.772849 -13.772849 0.078616502 0.082344046 0.081947648 0.071557811 -13.772849 0 1205600 -13.77285 -13.77285 0.0097834273 0.014265222 0.01067939 0.0044056693 -13.77285 0 1205700 -13.77285 -13.77285 0.0067860547 0.0014838537 0.0082046024 0.010669708 -13.77285 0 1205800 -13.77285 -13.77285 0.0048569267 0.0063948324 -0.0066183324 0.01479428 -13.77285 0 1205900 -13.77285 -13.77285 0.00087986933 -0.0013110513 0.0011949481 0.0027557112 -13.77285 0 1205949 -13.77285 -13.77285 -1.7540464e-07 -9.3032902e-06 4.2674424e-06 4.5096339e-06 -13.77285 0 Loop time of 10.8997 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7715663465 -13.772849906 -13.772849906 Force two-norm initial, final = 0.173584 6.30092e-07 Force max component initial, final = 0.170182 1.18836e-07 Final line search alpha, max atom move = 0.5 5.94181e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.609 | 10.609 | 10.609 | 0.0 | 97.34 Neigh | 0.070863 | 0.070863 | 0.070863 | 0.0 | 0.65 Comm | 0.062469 | 0.062469 | 0.062469 | 0.0 | 0.57 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.01 Other | | 0.1562 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137016 ave 137016 max 137016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137016 Ave neighs/atom = 1181.17 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 : 1205949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205949 -13.762917 -13.762917 15.784645 -1.4923415 0.36626032 48.480017 -13.762917 0 1206000 -13.763952 -13.763952 -1.4383188 0.75024433 -2.5726657 -2.4925352 -13.763952 0 1206100 -13.764003 -13.764003 -0.0124256 0.019426175 -0.020334115 -0.03636886 -13.764003 0 1206200 -13.764003 -13.764003 -0.0037419147 7.2213252e-05 -0.0087518816 -0.0025460759 -13.764003 0 1206300 -13.764003 -13.764003 -0.0014173432 -0.0016650633 -0.001588047 -0.00099891931 -13.764003 0 1206400 -13.764003 -13.764003 -0.002309275 -0.004369246 -0.0061383082 0.0035797291 -13.764003 0 1206500 -13.764003 -13.764003 0.00065591252 0.00040015937 0.00028524714 0.0012823311 -13.764003 0 1206600 -13.764003 -13.764003 0.0001971075 0.00048112053 0.00047204505 -0.00036184308 -13.764003 0 1206680 -13.764003 -13.764003 1.5141113e-07 -9.61899e-06 1.1377774e-05 -1.3045509e-06 -13.764003 0 Loop time of 11.206 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7629174059 -13.7640030513 -13.7640030513 Force two-norm initial, final = 0.160193 8.04466e-08 Force max component initial, final = 0.157073 3.68813e-08 Final line search alpha, max atom move = 0.5 1.84407e-08 Iterations, force evaluations = 731 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.921 | 10.921 | 10.921 | 0.0 | 97.46 Neigh | 0.060472 | 0.060472 | 0.060472 | 0.0 | 0.54 Comm | 0.063293 | 0.063293 | 0.063293 | 0.0 | 0.56 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.01 Other | | 0.1603 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136983 ave 136983 max 136983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136983 Ave neighs/atom = 1180.89 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 : 1206680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206680 -13.766042 -13.766042 -3.3318955 -0.78723935 1.0069112 -10.215358 -13.766042 0 1206700 -13.766091 -13.766091 0.73202616 -1.254515 0.900114 2.5504794 -13.766091 0 1206800 -13.766098 -13.766098 -0.030023333 -0.021929459 0.0028313239 -0.070971864 -13.766098 0 1206900 -13.766098 -13.766098 0.0026542217 -0.0047075047 -0.010103085 0.022773255 -13.766098 0 1207000 -13.766098 -13.766098 0.0011575127 0.0026996423 0.0013512773 -0.00057838147 -13.766098 0 1207042 -13.766098 -13.766098 7.9710172e-07 4.1518113e-05 4.3058926e-05 -8.2185734e-05 -13.766098 0 Loop time of 5.55705 on 1 procs for 362 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7660416611 -13.7660983879 -13.7660983879 Force two-norm initial, final = 0.0339901 7.10463e-07 Force max component initial, final = 0.0331154 2.66425e-07 Final line search alpha, max atom move = 0.5 1.33212e-07 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.423 | 5.423 | 5.423 | 0.0 | 97.59 Neigh | 0.022547 | 0.022547 | 0.022547 | 0.0 | 0.41 Comm | 0.031054 | 0.031054 | 0.031054 | 0.0 | 0.56 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.01 Other | | 0.07995 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137003 ave 137003 max 137003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137003 Ave neighs/atom = 1181.06 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 : 1207042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207042 -13.757522 -13.757522 13.768591 -2.197851 0.75715648 42.746469 -13.757522 0 1207100 -13.758351 -13.758351 0.34586749 0.48031086 0.23032886 0.32696274 -13.758351 0 1207200 -13.758369 -13.758369 -0.0040326834 0.0019892277 -0.0097400377 -0.0043472403 -13.758369 0 1207300 -13.758369 -13.758369 0.030937822 0.030376439 0.017091534 0.045345492 -13.758369 0 1207400 -13.758369 -13.758369 0.011899691 -0.004539715 -0.00045273938 0.040691527 -13.758369 0 1207500 -13.758369 -13.758369 -0.0045458839 -0.0023245722 -0.0027647894 -0.00854829 -13.758369 0 1207600 -13.758369 -13.758369 2.8319364e-05 2.0517282e-05 2.2177655e-05 4.2263154e-05 -13.758369 0 1207700 -13.758369 -13.758369 -8.2442951e-06 -4.1702195e-06 -2.6596576e-06 -1.7903008e-05 -13.758369 0 1207758 -13.758369 -13.758369 6.2779951e-09 -7.7247484e-08 9.7165966e-08 -1.084497e-09 -13.758369 0 Loop time of 10.9828 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7575222432 -13.7583694472 -13.7583694472 Force two-norm initial, final = 0.14138 1.70633e-09 Force max component initial, final = 0.138554 4.18487e-10 Final line search alpha, max atom move = 0.5 2.09244e-10 Iterations, force evaluations = 716 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.711 | 10.711 | 10.711 | 0.0 | 97.52 Neigh | 0.05214 | 0.05214 | 0.05214 | 0.0 | 0.47 Comm | 0.061571 | 0.061571 | 0.061571 | 0.0 | 0.56 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.01 Other | | 0.1573 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136967 ave 136967 max 136967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136967 Ave neighs/atom = 1180.75 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 : 1207758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207758 -13.751145 -13.751145 11.784479 -2.3585061 0.7537764 36.958168 -13.751145 0 1207800 -13.751754 -13.751754 0.13305984 0.08402683 0.006437782 0.3087149 -13.751754 0 1207900 -13.751778 -13.751778 0.018091446 0.037370113 0.011679176 0.0052250484 -13.751778 0 1208000 -13.751779 -13.751779 0.0058229663 0.031244521 0.014339505 -0.028115128 -13.751779 0 1208100 -13.751779 -13.751779 0.026771681 -0.020346092 0.019811229 0.080849906 -13.751779 0 1208200 -13.751779 -13.751779 -0.0008881649 -0.001233273 -0.0015096986 7.8476849e-05 -13.751779 0 1208231 -13.751779 -13.751779 2.6924156e-05 3.6605643e-06 3.9814437e-06 7.313046e-05 -13.751779 0 Loop time of 7.2742 on 1 procs for 473 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7511446032 -13.7517792093 -13.7517792093 Force two-norm initial, final = 0.122322 4.83426e-07 Force max component initial, final = 0.119851 2.37152e-07 Final line search alpha, max atom move = 1 2.37152e-07 Iterations, force evaluations = 473 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0877 | 7.0877 | 7.0877 | 0.0 | 97.44 Neigh | 0.041493 | 0.041493 | 0.041493 | 0.0 | 0.57 Comm | 0.040735 | 0.040735 | 0.040735 | 0.0 | 0.56 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.00 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.01 Other | | 0.1037 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136887 ave 136887 max 136887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136887 Ave neighs/atom = 1180.06 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 : 1208231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208231 -13.745883 -13.745883 9.7546787 -2.2680361 0.67851465 30.853558 -13.745883 0 1208300 -13.746318 -13.746318 -0.32897761 0.20247058 0.18367097 -1.3730744 -13.746318 0 1208400 -13.746327 -13.746327 0.12755291 0.27136603 0.43746633 -0.32617363 -13.746327 0 1208500 -13.746328 -13.746328 0.16432149 0.12346965 0.13456631 0.23492851 -13.746328 0 1208600 -13.746328 -13.746328 0.067907031 0.049086611 0.081910816 0.072723667 -13.746328 0 1208700 -13.746329 -13.746329 0.01567919 0.04045881 -0.0016744614 0.0082532211 -13.746329 0 1208800 -13.746329 -13.746329 -0.0068847598 -0.0072150238 0.0011306689 -0.014569925 -13.746329 0 1208900 -13.746329 -13.746329 0.0011513226 -0.021291669 0.013479392 0.011266245 -13.746329 0 1209000 -13.746329 -13.746329 0.01083211 0.0038454868 0.012818197 0.015832645 -13.746329 0 1209100 -13.746329 -13.746329 0.0011987528 0.0038521334 -0.00051761479 0.00026173986 -13.746329 0 1209200 -13.746329 -13.746329 -0.00047925545 -0.0034474931 0.0023214059 -0.00031167913 -13.746329 0 1209300 -13.746329 -13.746329 -0.00051937417 -0.00099098579 -0.00037459977 -0.00019253695 -13.746329 0 1209400 -13.746329 -13.746329 2.0378399e-05 3.8233837e-05 1.0772712e-05 1.2128649e-05 -13.746329 0 1209419 -13.746329 -13.746329 5.2239438e-07 5.5703818e-07 9.4539249e-07 6.4752459e-08 -13.746329 0 Loop time of 18.1497 on 1 procs for 1188 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7458833213 -13.7463285903 -13.7463285903 Force two-norm initial, final = 0.102187 6.13305e-09 Force max component initial, final = 0.100098 3.06815e-09 Final line search alpha, max atom move = 1 3.06815e-09 Iterations, force evaluations = 1188 2373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.748 | 17.748 | 17.748 | 0.0 | 97.79 Neigh | 0.04077 | 0.04077 | 0.04077 | 0.0 | 0.22 Comm | 0.098869 | 0.098869 | 0.098869 | 0.0 | 0.54 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0011656 | 0.0011656 | 0.0011656 | 0.0 | 0.01 Other | | 0.2604 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136847 ave 136847 max 136847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136847 Ave neighs/atom = 1179.72 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 : 1209419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209419 -13.741695 -13.741695 7.7130224 -2.0503203 0.54312073 24.646267 -13.741695 0 1209500 -13.74198 -13.74198 -0.18511559 -0.25478814 -0.12988345 -0.17067519 -13.74198 0 1209600 -13.741983 -13.741983 -0.042830239 -0.084529486 -0.055197987 0.011236755 -13.741983 0 1209700 -13.741983 -13.741983 -0.06413803 0.036713281 -0.2270141 -0.0021132712 -13.741983 0 1209800 -13.741983 -13.741983 -0.067381619 -0.03881326 -0.040033142 -0.12329845 -13.741983 0 1209900 -13.741983 -13.741983 0.0032367931 0.0041445653 0.013142485 -0.0075766706 -13.741983 0 1210000 -13.741983 -13.741983 0.00055545429 0.000492797 -0.00014620341 0.0013197693 -13.741983 0 1210094 -13.741983 -13.741983 0.00011938133 7.8420042e-05 0.00013900863 0.0001407153 -13.741983 0 Loop time of 10.3337 on 1 procs for 675 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7416949736 -13.7419833276 -13.7419833276 Force two-norm initial, final = 0.0816977 7.12896e-07 Force max component initial, final = 0.0799896 4.56693e-07 Final line search alpha, max atom move = 1 4.56693e-07 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.093 | 10.093 | 10.093 | 0.0 | 97.67 Neigh | 0.035185 | 0.035185 | 0.035185 | 0.0 | 0.34 Comm | 0.056913 | 0.056913 | 0.056913 | 0.0 | 0.55 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.01 Other | | 0.1479 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136809 ave 136809 max 136809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136809 Ave neighs/atom = 1179.39 Neighbor list builds = 19 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 : 1210094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210094 -13.738533 -13.738533 5.7769577 -1.6641639 0.39965486 18.595382 -13.738533 0 1210100 -13.738641 -13.738641 -4.2615087 -5.0364376 -4.9751975 -2.7728909 -13.738641 0 1210200 -13.738699 -13.738699 0.01487532 0.13291883 -0.19199878 0.10370591 -13.738699 0 1210300 -13.738699 -13.738699 -0.016366619 -0.022388761 -0.024422542 -0.0022885551 -13.738699 0 1210400 -13.7387 -13.7387 -0.0012510759 -0.0013547189 -0.00060828304 -0.0017902259 -13.7387 0 1210402 -13.7387 -13.7387 0.00017258708 0.0002039621 0.00019769738 0.00011610177 -13.7387 0 Loop time of 4.73112 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 = -13.7385326555 -13.7386995066 -13.7386995066 Force two-norm initial, final = 0.0616784 1.21124e-06 Force max component initial, final = 0.0603698 6.62329e-07 Final line search alpha, max atom move = 1 6.62329e-07 Iterations, force evaluations = 308 615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6059 | 4.6059 | 4.6059 | 0.0 | 97.35 Neigh | 0.030561 | 0.030561 | 0.030561 | 0.0 | 0.65 Comm | 0.026863 | 0.026863 | 0.026863 | 0.0 | 0.57 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.01 Other | | 0.06732 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136765 ave 136765 max 136765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136765 Ave neighs/atom = 1179.01 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 : 1210402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210402 -13.736356 -13.736356 3.9472352 -1.208212 0.28648313 12.763434 -13.736356 0 1210500 -13.736435 -13.736435 -0.29674843 -0.17699884 -0.82830326 0.11505682 -13.736435 0 1210600 -13.736436 -13.736436 -0.14287559 -0.1798681 -0.092594878 -0.15616379 -13.736436 0 1210700 -13.736436 -13.736436 -0.027226244 -0.0086055728 -0.049686467 -0.023386693 -13.736436 0 1210800 -13.736436 -13.736436 -0.0075114328 -0.015252492 0.0024452486 -0.009727055 -13.736436 0 1210900 -13.736436 -13.736436 1.8657406e-05 0.0041089471 -0.0071787929 0.003125818 -13.736436 0 1211000 -13.736436 -13.736436 0.0081968571 0.0079351636 0.0099928776 0.0066625302 -13.736436 0 1211100 -13.736436 -13.736436 -0.0023317049 -0.001322583 -0.0079782195 0.0023056878 -13.736436 0 1211200 -13.736436 -13.736436 -0.0015379931 -0.0016648431 -0.0021089432 -0.00084019301 -13.736436 0 1211300 -13.736436 -13.736436 0.00016385724 0.00029754462 -0.00027935298 0.00047338007 -13.736436 0 1211400 -13.736436 -13.736436 7.168321e-05 0.00030826443 0.00026054963 -0.00035376442 -13.736436 0 1211486 -13.736436 -13.736436 2.8079302e-05 9.0621434e-06 1.2759584e-05 6.2416179e-05 -13.736436 0 Loop time of 16.6584 on 1 procs for 1084 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7363564372 -13.7364362876 -13.7364362876 Force two-norm initial, final = 0.0423575 2.79618e-07 Force max component initial, final = 0.0414461 2.02681e-07 Final line search alpha, max atom move = 0.5 1.01341e-07 Iterations, force evaluations = 1084 2163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.306 | 16.306 | 16.306 | 0.0 | 97.89 Neigh | 0.018881 | 0.018881 | 0.018881 | 0.0 | 0.11 Comm | 0.091215 | 0.091215 | 0.091215 | 0.0 | 0.55 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.01 Other | | 0.2405 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136725 ave 136725 max 136725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136725 Ave neighs/atom = 1178.66 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 : 1211486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211486 -13.735138 -13.735138 2.2185222 -0.65337431 0.16448314 7.1444577 -13.735138 0 1211500 -13.735158 -13.735158 -0.11946322 0.599997 0.71654251 -1.6749292 -13.735158 0 1211600 -13.735163 -13.735163 0.057815985 0.0069432212 0.03267172 0.13383301 -13.735163 0 1211700 -13.735163 -13.735163 0.0046498223 0.003357584 0.0015137991 0.0090780836 -13.735163 0 1211800 -13.735163 -13.735163 0.00035800596 -0.00015794601 0.00080602923 0.00042593467 -13.735163 0 1211858 -13.735163 -13.735163 -0.0010709451 -0.00089219432 -0.0016283716 -0.00069226946 -13.735163 0 Loop time of 5.69362 on 1 procs for 372 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7351378636 -13.7351632417 -13.7351632417 Force two-norm initial, final = 0.0237033 6.44597e-06 Force max component initial, final = 0.0232036 5.28904e-06 Final line search alpha, max atom move = 1 5.28904e-06 Iterations, force evaluations = 372 743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.568 | 5.568 | 5.568 | 0.0 | 97.79 Neigh | 0.011293 | 0.011293 | 0.011293 | 0.0 | 0.20 Comm | 0.031361 | 0.031361 | 0.031361 | 0.0 | 0.55 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.01 Other | | 0.08246 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136733 ave 136733 max 136733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136733 Ave neighs/atom = 1178.73 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211858 -13.734859 -13.734859 0.51494536 -0.15274969 0.014791124 1.6827946 -13.734859 0 1211900 -13.73486 -13.73486 0.0038061118 -0.0040779952 0.0045449844 0.010951346 -13.73486 0 1212000 -13.73486 -13.73486 0.0092615036 0.016013547 1.6553659e-05 0.01175441 -13.73486 0 1212100 -13.73486 -13.73486 0.0013791756 0.0051622949 -0.00033602794 -0.00068874029 -13.73486 0 1212200 -13.73486 -13.73486 -4.5011074e-05 -8.2169624e-05 -1.0620861e-05 -4.2242737e-05 -13.73486 0 1212219 -13.73486 -13.73486 3.9119036e-07 4.8691055e-07 4.2945484e-07 2.5720567e-07 -13.73486 0 Loop time of 5.51054 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7348589465 -13.7348603761 -13.7348603761 Force two-norm initial, final = 0.00558147 6.56617e-08 Force max component initial, final = 0.00546586 1.38039e-08 Final line search alpha, max atom move = 0.5 6.90195e-09 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3972 | 5.3972 | 5.3972 | 0.0 | 97.94 Neigh | 0.0037658 | 0.0037658 | 0.0037658 | 0.0 | 0.07 Comm | 0.029977 | 0.029977 | 0.029977 | 0.0 | 0.54 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.01 Other | | 0.07909 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136751 ave 136751 max 136751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136751 Ave neighs/atom = 1178.89 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212219 -13.735516 -13.735516 -1.1170747 0.36036677 -0.10224703 -3.6093438 -13.735516 0 1212300 -13.735523 -13.735523 0.12144204 0.039168893 -0.03064303 0.35580024 -13.735523 0 1212400 -13.735523 -13.735523 0.011136538 -0.0022560549 0.035390206 0.00027546219 -13.735523 0 1212500 -13.735523 -13.735523 0.010321722 0.024465247 0.018652783 -0.012152863 -13.735523 0 1212600 -13.735523 -13.735523 -0.00083342486 0.00040465154 -0.001757945 -0.0011469811 -13.735523 0 1212700 -13.735523 -13.735523 0.00072001002 0.0025535079 -0.00075991117 0.00036643335 -13.735523 0 1212768 -13.735523 -13.735523 0.0010715696 0.0039504216 5.1594101e-05 -0.00078730673 -13.735523 0 Loop time of 8.41384 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 = -13.7355161703 -13.7355229454 -13.7355229454 Force two-norm initial, final = 0.0119878 1.32276e-05 Force max component initial, final = 0.0117237 1.28309e-05 Final line search alpha, max atom move = 1 1.28309e-05 Iterations, force evaluations = 549 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2422 | 8.2422 | 8.2422 | 0.0 | 97.96 Neigh | 0.0038869 | 0.0038869 | 0.0038869 | 0.0 | 0.05 Comm | 0.045698 | 0.045698 | 0.045698 | 0.0 | 0.54 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.01 Other | | 0.1213 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136735 ave 136735 max 136735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136735 Ave neighs/atom = 1178.75 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212768 -13.737121 -13.737121 -2.7098015 0.87256416 -0.21563385 -8.7863348 -13.737121 0 1212800 -13.737159 -13.737159 -0.12192955 -1.1181574 -0.38262373 1.1349925 -13.737159 0 1212900 -13.737161 -13.737161 0.03700291 0.11318405 -0.19596539 0.19379006 -13.737161 0 1213000 -13.737162 -13.737162 0.011069586 0.046328904 0.028004154 -0.041124301 -13.737162 0 1213100 -13.737162 -13.737162 0.0054490005 0.054562992 -0.030089425 -0.008126566 -13.737162 0 1213200 -13.737162 -13.737162 0.0037565875 0.0044674555 0.0093828226 -0.0025805157 -13.737162 0 1213269 -13.737162 -13.737162 0.0010411775 0.0011632055 0.00049880445 0.0014615224 -13.737162 0 Loop time of 7.69815 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7371210891 -13.7371617444 -13.7371617444 Force two-norm initial, final = 0.029175 6.33156e-06 Force max component initial, final = 0.028538 4.74701e-06 Final line search alpha, max atom move = 1 4.74701e-06 Iterations, force evaluations = 501 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5259 | 7.5259 | 7.5259 | 0.0 | 97.76 Neigh | 0.018812 | 0.018812 | 0.018812 | 0.0 | 0.24 Comm | 0.042259 | 0.042259 | 0.042259 | 0.0 | 0.55 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.01 Other | | 0.1105 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136839 ave 136839 max 136839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136839 Ave neighs/atom = 1179.65 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 : 1213269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213269 -13.739697 -13.739697 -4.3015722 1.2889161 -0.34185686 -13.851776 -13.739697 0 1213300 -13.739791 -13.739791 -1.0967 -1.6242253 -0.0098025214 -1.6560721 -13.739791 0 1213400 -13.739799 -13.739799 -0.098819977 0.09140044 -0.29755267 -0.090307704 -13.739799 0 1213500 -13.7398 -13.7398 0.0049897041 -0.053492431 0.03101736 0.037444183 -13.7398 0 1213600 -13.7398 -13.7398 0.0076835868 0.029392734 -0.0044775056 -0.0018644685 -13.7398 0 1213700 -13.7398 -13.7398 0.0085500695 -0.010246051 0.033838298 0.0020579616 -13.7398 0 1213800 -13.7398 -13.7398 0.0034488227 -1.5486282e-05 0.0046941542 0.0056678 -13.7398 0 1213900 -13.7398 -13.7398 0.00085524696 0.00050149975 0.0011406454 0.00092359574 -13.7398 0 1213975 -13.7398 -13.7398 -2.108667e-06 -1.8101911e-05 1.0660657e-05 1.1152525e-06 -13.7398 0 Loop time of 10.8117 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7396973896 -13.7398004818 -13.7398004818 Force two-norm initial, final = 0.0459671 6.85779e-07 Force max component initial, final = 0.0449852 1.30635e-07 Final line search alpha, max atom move = 0.5 6.53173e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.582 | 10.582 | 10.582 | 0.0 | 97.87 Neigh | 0.014961 | 0.014961 | 0.014961 | 0.0 | 0.14 Comm | 0.058777 | 0.058777 | 0.058777 | 0.0 | 0.54 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.01 Other | | 0.1553 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136775 ave 136775 max 136775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136775 Ave neighs/atom = 1179.09 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 : 1213975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213975 -13.74328 -13.74328 -5.8776628 1.6469134 -0.42401774 -18.855884 -13.74328 0 1214000 -13.743452 -13.743452 -0.30438064 -0.084301042 0.73902 -1.5678609 -13.743452 0 1214100 -13.743474 -13.743474 -0.099506408 0.049774561 -0.22019181 -0.12810197 -13.743474 0 1214200 -13.743474 -13.743474 -0.034408244 0.082322977 -0.083558064 -0.10198965 -13.743474 0 1214300 -13.743474 -13.743474 -0.027245529 -0.022141561 -0.081521751 0.021926724 -13.743474 0 1214400 -13.743475 -13.743475 -0.011292009 0.025729411 -0.027650043 -0.031955395 -13.743475 0 1214500 -13.743475 -13.743475 -9.3758938e-05 0.0034311046 -0.0015346838 -0.0021776976 -13.743475 0 1214600 -13.743475 -13.743475 0.00034280028 0.00046335404 0.00033186633 0.00023318047 -13.743475 0 1214684 -13.743475 -13.743475 1.7199846e-07 -1.7852288e-05 1.6671711e-05 1.6965728e-06 -13.743475 0 Loop time of 10.8718 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7432802109 -13.7434745741 -13.7434745741 Force two-norm initial, final = 0.0625326 2.41621e-07 Force max component initial, final = 0.061225 5.79498e-08 Final line search alpha, max atom move = 0.5 2.89749e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.625 | 10.625 | 10.625 | 0.0 | 97.73 Neigh | 0.030187 | 0.030187 | 0.030187 | 0.0 | 0.28 Comm | 0.060107 | 0.060107 | 0.060107 | 0.0 | 0.55 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.00 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.01 Other | | 0.1557 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136761 ave 136761 max 136761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136761 Ave neighs/atom = 1178.97 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 : 1214684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214684 -13.747912 -13.747912 -7.4773313 1.8318144 -0.52075092 -23.743057 -13.747912 0 1214700 -13.748179 -13.748179 -0.42884656 -0.15307149 -0.22986074 -0.90360745 -13.748179 0 1214800 -13.748214 -13.748214 -0.21750918 0.10834259 -0.58361526 -0.17725487 -13.748214 0 1214900 -13.748218 -13.748218 0.30409707 0.41229495 0.28439502 0.21560124 -13.748218 0 1215000 -13.74822 -13.74822 -0.1662409 0.15713302 -0.26362328 -0.39223243 -13.74822 0 1215100 -13.748226 -13.748226 0.073529146 0.028528609 0.25858909 -0.066530264 -13.748226 0 1215200 -13.748226 -13.748226 0.040281335 0.038515612 0.063015798 0.019312596 -13.748226 0 1215300 -13.748226 -13.748226 0.016893049 0.017515513 0.0094091091 0.023754524 -13.748226 0 1215400 -13.748226 -13.748226 0.001189563 0.005692173 -0.0027458095 0.00062232555 -13.748226 0 1215500 -13.748226 -13.748226 -6.1523014e-05 -0.00011194582 -4.048927e-05 -3.213395e-05 -13.748226 0 1215592 -13.748226 -13.748226 4.6966189e-06 6.8394289e-06 5.7087782e-06 1.5416496e-06 -13.748226 0 Loop time of 13.896 on 1 procs for 908 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7479116423 -13.7482260734 -13.7482260734 Force two-norm initial, final = 0.0786699 3.72733e-08 Force max component initial, final = 0.0770736 2.21938e-08 Final line search alpha, max atom move = 1 2.21938e-08 Iterations, force evaluations = 908 1815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.578 | 13.578 | 13.578 | 0.0 | 97.72 Neigh | 0.041549 | 0.041549 | 0.041549 | 0.0 | 0.30 Comm | 0.076628 | 0.076628 | 0.076628 | 0.0 | 0.55 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.01 Other | | 0.1982 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136737 ave 136737 max 136737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136737 Ave neighs/atom = 1178.77 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 : 1215592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215592 -13.753635 -13.753635 -9.0767164 1.9122273 -0.63923526 -28.503141 -13.753635 0 1215600 -13.753941 -13.753941 0.83622834 -0.24899512 -0.29556527 3.0532454 -13.753941 0 1215700 -13.754088 -13.754088 0.22535065 -0.28610602 0.5288139 0.43334407 -13.754088 0 1215800 -13.754093 -13.754093 0.22120116 0.48650311 -0.032552003 0.20965238 -13.754093 0 1215900 -13.754095 -13.754095 0.32107442 0.10810114 0.071098213 0.78402391 -13.754095 0 1216000 -13.754097 -13.754097 -0.12495252 -0.15724162 -0.16693454 -0.050681398 -13.754097 0 1216100 -13.754097 -13.754097 0.078632776 0.028372161 0.10372579 0.10380038 -13.754097 0 1216200 -13.754097 -13.754097 0.017985599 0.053859507 0.0058100093 -0.0057127175 -13.754097 0 1216300 -13.754097 -13.754097 0.014615536 0.0079230412 0.069405371 -0.033481805 -13.754097 0 1216400 -13.754097 -13.754097 0.00048888145 0.0016309286 -0.0014816806 0.0013173964 -13.754097 0 1216500 -13.754097 -13.754097 3.3317385e-05 0.0002846678 9.2517865e-05 -0.00027723351 -13.754097 0 1216600 -13.754097 -13.754097 4.8552803e-05 3.1829204e-05 0.00055924529 -0.00044541608 -13.754097 0 1216700 -13.754097 -13.754097 1.3713642e-06 2.112961e-06 7.5956491e-07 1.2415668e-06 -13.754097 0 1216711 -13.754097 -13.754097 -8.7888786e-07 -2.3708017e-06 1.0845951e-06 -1.350457e-06 -13.754097 0 Loop time of 17.3048 on 1 procs for 1119 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7536351408 -13.7540973045 -13.7540973045 Force two-norm initial, final = 0.094367 1.17439e-08 Force max component initial, final = 0.0924951 7.69005e-09 Final line search alpha, max atom move = 0.5 3.84502e-09 Iterations, force evaluations = 1119 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.895 | 16.895 | 16.895 | 0.0 | 97.63 Neigh | 0.057221 | 0.057221 | 0.057221 | 0.0 | 0.33 Comm | 0.096331 | 0.096331 | 0.096331 | 0.0 | 0.56 Output | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.00 Modify | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.01 Other | | 0.2549 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136889 ave 136889 max 136889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136889 Ave neighs/atom = 1180.08 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216711 -13.760482 -13.760482 -10.561603 1.8430777 -0.65790186 -32.869984 -13.760482 0 1216800 -13.761105 -13.761105 0.01126472 -0.020656764 0.4162241 -0.36177318 -13.761105 0 1216900 -13.761113 -13.761113 -0.047752972 -0.033086445 -0.0012624734 -0.10891 -13.761113 0 1217000 -13.761113 -13.761113 -0.035335971 -0.051870587 -0.016352946 -0.03778438 -13.761113 0 1217100 -13.761113 -13.761113 0.0016671655 0.0030034359 0.0084510362 -0.0064529757 -13.761113 0 1217200 -13.761113 -13.761113 0.0011059387 0.00065960154 0.00012046013 0.0025377545 -13.761113 0 1217300 -13.761113 -13.761113 0.00032641519 0.00025648785 0.00069865612 2.4101588e-05 -13.761113 0 1217400 -13.761113 -13.761113 6.5958979e-07 4.7399771e-07 -2.0035216e-06 3.5082932e-06 -13.761113 0 1217422 -13.761113 -13.761113 7.9520969e-10 9.4342164e-08 -2.7615131e-08 -6.4341404e-08 -13.761113 0 Loop time of 10.6601 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7604815049 -13.7611129733 -13.7611129733 Force two-norm initial, final = 0.108752 9.84775e-10 Force max component initial, final = 0.106624 3.05868e-10 Final line search alpha, max atom move = 0.5 1.52934e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.382 | 10.382 | 10.382 | 0.0 | 97.39 Neigh | 0.055854 | 0.055854 | 0.055854 | 0.0 | 0.52 Comm | 0.060071 | 0.060071 | 0.060071 | 0.0 | 0.56 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.01 Other | | 0.1614 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136977 ave 136977 max 136977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136977 Ave neighs/atom = 1180.84 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 : 1217422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217422 -13.768437 -13.768437 -11.952012 1.5842266 -0.6155763 -36.824687 -13.768437 0 1217500 -13.769204 -13.769204 -0.18670431 1.9028803 -1.1900735 -1.2729198 -13.769204 0 1217600 -13.76924 -13.76924 0.20599386 -0.75316647 0.36829941 1.0028486 -13.76924 0 1217700 -13.769246 -13.769246 -0.25440257 -0.19932045 -0.014901207 -0.54898606 -13.769246 0 1217800 -13.769248 -13.769248 -0.0041283604 0.004666699 -0.019625512 0.0025737315 -13.769248 0 1217900 -13.769248 -13.769248 0.033604391 0.054441254 0.037107938 0.0092639813 -13.769248 0 1218000 -13.769248 -13.769248 0.00021293425 0.0046072053 0.014580389 -0.018548792 -13.769248 0 1218100 -13.769248 -13.769248 -0.0027663214 0.00064703731 -4.3713019e-05 -0.0089022886 -13.769248 0 1218200 -13.769248 -13.769248 -0.012437452 -0.029485563 0.0029561047 -0.010782899 -13.769248 0 1218300 -13.769248 -13.769248 -0.007025413 0.002890085 -0.020811384 -0.0031549399 -13.769248 0 1218400 -13.769248 -13.769248 -0.001356291 -0.0025797171 -0.00059880376 -0.00089035225 -13.769248 0 1218461 -13.769248 -13.769248 0.0015129487 0.0026943369 -2.1971133e-05 0.0018664804 -13.769248 0 Loop time of 15.5779 on 1 procs for 1039 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7684367678 -13.7692484643 -13.7692484643 Force two-norm initial, final = 0.121749 1.07766e-05 Force max component initial, final = 0.119397 8.73074e-06 Final line search alpha, max atom move = 1 8.73074e-06 Iterations, force evaluations = 1039 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.182 | 15.182 | 15.182 | 0.0 | 97.46 Neigh | 0.070282 | 0.070282 | 0.070282 | 0.0 | 0.45 Comm | 0.086666 | 0.086666 | 0.086666 | 0.0 | 0.56 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.01 Other | | 0.2373 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137044 ave 137044 max 137044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137044 Ave neighs/atom = 1181.41 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218461 -13.777402 -13.777402 -13.153338 1.0106158 -0.47625867 -39.994372 -13.777402 0 1218500 -13.778308 -13.778308 0.29475925 -1.0510407 1.7598911 0.17542734 -13.778308 0 1218600 -13.778365 -13.778365 0.82504177 2.5774001 0.012682488 -0.11495729 -13.778365 0 1218700 -13.77838 -13.77838 0.02959739 -0.025512639 0.020161047 0.094143762 -13.77838 0 1218800 -13.77838 -13.77838 0.10808981 0.081954952 0.16358691 0.078727569 -13.77838 0 1218900 -13.77838 -13.77838 -0.0041762823 -0.0012347787 -0.0054604614 -0.0058336069 -13.77838 0 1219000 -13.77838 -13.77838 0.0074788873 0.0045808621 0.011786551 0.0060692486 -13.77838 0 1219100 -13.77838 -13.77838 -0.00015683003 -6.1397472e-05 -0.00030289927 -0.00010619334 -13.77838 0 1219200 -13.77838 -13.77838 2.5704808e-05 -2.5036764e-05 6.9668027e-05 3.2483163e-05 -13.77838 0 1219300 -13.77838 -13.77838 -3.2302302e-05 4.527256e-06 -5.5123131e-05 -4.631103e-05 -13.77838 0 1219400 -13.77838 -13.77838 1.3089341e-06 6.7456676e-07 5.0846238e-07 2.7437733e-06 -13.77838 0 1219500 -13.77838 -13.77838 -1.7469279e-08 -5.8940771e-08 7.5297638e-08 -6.8764705e-08 -13.77838 0 1219521 -13.77838 -13.77838 -2.5759081e-10 1.2872645e-09 -3.7415995e-10 -1.685877e-09 -13.77838 0 Loop time of 15.9446 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7774015119 -13.7783801109 -13.7783801109 Force two-norm initial, final = 0.132135 7.16945e-11 Force max component initial, final = 0.129608 1.45187e-11 Final line search alpha, max atom move = 0.5 7.25935e-12 Iterations, force evaluations = 1060 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.493 | 15.493 | 15.493 | 0.0 | 97.17 Neigh | 0.11701 | 0.11701 | 0.11701 | 0.0 | 0.73 Comm | 0.090839 | 0.090839 | 0.090839 | 0.0 | 0.57 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.00 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.01 Other | | 0.2425 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137044 ave 137044 max 137044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137044 Ave neighs/atom = 1181.41 Neighbor list builds = 63 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219521 -13.78712 -13.78712 -13.939171 0.10082593 -0.14958494 -41.768753 -13.78712 0 1219600 -13.788183 -13.788183 -1.8651261 1.4643941 0.8459785 -7.9057508 -13.788183 0 1219700 -13.788207 -13.788207 0.0013889064 0.060181646 -0.03913839 -0.016876536 -13.788207 0 1219800 -13.788208 -13.788208 -0.19338851 -0.18756487 -0.14729807 -0.2453026 -13.788208 0 1219900 -13.788208 -13.788208 -0.020717071 -0.041678561 -0.016212925 -0.0042597284 -13.788208 0 1220000 -13.788208 -13.788208 0.00010143148 0.00033970742 0.00060545999 -0.00064087296 -13.788208 0 1220100 -13.788208 -13.788208 -5.3156262e-05 -5.2610242e-05 0.00010647745 -0.000213336 -13.788208 0 1220200 -13.788208 -13.788208 -2.4264609e-05 -2.3780277e-05 1.2201282e-05 -6.1214834e-05 -13.788208 0 1220243 -13.788208 -13.788208 1.9250452e-09 -1.5345418e-07 -5.5115973e-07 7.1038904e-07 -13.788208 0 Loop time of 10.8212 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7871200942 -13.7882081579 -13.7882081579 Force two-norm initial, final = 0.137939 1.17272e-08 Force max component initial, final = 0.135284 2.47341e-09 Final line search alpha, max atom move = 0.5 1.23671e-09 Iterations, force evaluations = 722 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.519 | 10.519 | 10.519 | 0.0 | 97.21 Neigh | 0.076988 | 0.076988 | 0.076988 | 0.0 | 0.71 Comm | 0.060998 | 0.060998 | 0.060998 | 0.0 | 0.56 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.01 Other | | 0.1631 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137124 ave 137124 max 137124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137124 Ave neighs/atom = 1182.1 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 : 1220243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220243 -13.797074 -13.797074 -13.965766 -1.2603697 0.47220093 -41.109128 -13.797074 0 1220300 -13.798118 -13.798118 0.014513035 1.0242614 -0.0078616644 -0.97286062 -13.798118 0 1220400 -13.798142 -13.798142 -0.13377519 -0.42117515 0.13220025 -0.11235066 -13.798142 0 1220500 -13.798143 -13.798143 -0.28341014 -0.44035925 -0.28628163 -0.12358956 -13.798143 0 1220600 -13.798147 -13.798147 -0.99375713 -1.246591 -1.5828065 -0.15187391 -13.798147 0 1220700 -13.798148 -13.798148 0.088205543 -0.072922475 0.24821823 0.089320872 -13.798148 0 1220800 -13.798148 -13.798148 0.1043987 0.080569765 0.14889224 0.083734076 -13.798148 0 1220900 -13.798148 -13.798148 0.032157645 0.057247865 -0.03232139 0.071546458 -13.798148 0 1221000 -13.798148 -13.798148 -0.00075948758 -0.0012251159 -0.0025920733 0.0015387265 -13.798148 0 1221100 -13.798148 -13.798148 2.2302374e-05 -3.3675314e-06 4.7719294e-06 6.5502723e-05 -13.798148 0 1221200 -13.798148 -13.798148 7.3754362e-06 7.1789325e-06 9.52023e-06 5.4271463e-06 -13.798148 0 1221300 -13.798148 -13.798148 -7.5646766e-08 -8.0241189e-08 -5.6605121e-08 -9.0093988e-08 -13.798148 0 1221337 -13.798148 -13.798148 4.5020091e-09 6.8762484e-08 3.2971779e-08 -8.8228236e-08 -13.798148 0 Loop time of 16.3431 on 1 procs for 1094 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.797073916 -13.7981483575 -13.7981483575 Force two-norm initial, final = 0.135841 4.80522e-10 Force max component initial, final = 0.133073 2.85624e-10 Final line search alpha, max atom move = 1 2.85624e-10 Iterations, force evaluations = 1094 2185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.948 | 15.948 | 15.948 | 0.0 | 97.58 Neigh | 0.058769 | 0.058769 | 0.058769 | 0.0 | 0.36 Comm | 0.089059 | 0.089059 | 0.089059 | 0.0 | 0.54 Output | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.00 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.01 Other | | 0.2461 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137294 ave 137294 max 137294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137294 Ave neighs/atom = 1183.57 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 : 1221337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221337 -13.806373 -13.806373 -12.820262 -2.8961485 1.4673607 -37.031997 -13.806373 0 1221400 -13.807225 -13.807225 -0.33863788 -0.36966454 -0.067975253 -0.57827385 -13.807225 0 1221500 -13.807252 -13.807252 0.0020568831 -0.0072546021 -0.0022674542 0.015692706 -13.807252 0 1221600 -13.807252 -13.807252 0.038826237 0.050224189 0.051858685 0.014395837 -13.807252 0 1221700 -13.807252 -13.807252 5.3305272e-05 -0.0012520144 -0.0010195407 0.0024314709 -13.807252 0 1221800 -13.807252 -13.807252 -0.014631991 -0.013330002 -0.014975289 -0.015590681 -13.807252 0 1221900 -13.807252 -13.807252 0.0019623431 -0.0022954222 -0.0029395343 0.011121986 -13.807252 0 1222000 -13.807252 -13.807252 0.0012961045 0.0018744966 0.0021215478 -0.00010773099 -13.807252 0 1222065 -13.807252 -13.807252 -1.4454151e-07 -3.4311976e-06 8.1586508e-07 2.181708e-06 -13.807252 0 Loop time of 10.9029 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.8063732033 -13.8072524413 -13.8072524413 Force two-norm initial, final = 0.122768 4.2346e-07 Force max component initial, final = 0.119811 1.0754e-07 Final line search alpha, max atom move = 0.5 5.37699e-08 Iterations, force evaluations = 728 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.607 | 10.607 | 10.607 | 0.0 | 97.29 Neigh | 0.069772 | 0.069772 | 0.069772 | 0.0 | 0.64 Comm | 0.060855 | 0.060855 | 0.060855 | 0.0 | 0.56 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.01 Other | | 0.1639 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137318 ave 137318 max 137318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137318 Ave neighs/atom = 1183.78 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222065 -13.813764 -13.813764 -10.124859 -4.7152358 2.9199538 -28.579294 -13.813764 0 1222100 -13.814245 -13.814245 0.26286178 0.28643665 0.24620494 0.25594373 -13.814245 0 1222200 -13.814282 -13.814282 -0.41689902 -0.25588071 -0.41957743 -0.57523892 -13.814282 0 1222300 -13.814282 -13.814282 0.010996549 -0.033633044 0.021018604 0.045604088 -13.814282 0 1222400 -13.814282 -13.814282 -0.00017128078 0.0041070365 -0.0053181003 0.00069722151 -13.814282 0 1222500 -13.814282 -13.814282 0.00033987201 0.00037152762 0.00072907302 -8.0984612e-05 -13.814282 0 1222600 -13.814282 -13.814282 -8.3343581e-05 3.1788591e-05 -0.00012459123 -0.0001572281 -13.814282 0 1222700 -13.814282 -13.814282 -1.5116131e-05 -1.8953821e-05 -3.09147e-05 4.5201276e-06 -13.814282 0 1222771 -13.814282 -13.814282 1.2174657e-09 2.2747328e-09 -1.6343719e-09 3.0120362e-09 -13.814282 0 Loop time of 10.5932 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8137640021 -13.8142821915 -13.8142821915 Force two-norm initial, final = 0.09609 2.69743e-09 Force max component initial, final = 0.0924198 5.12658e-10 Final line search alpha, max atom move = 0.5 2.56329e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.308 | 10.308 | 10.308 | 0.0 | 97.31 Neigh | 0.065763 | 0.065763 | 0.065763 | 0.0 | 0.62 Comm | 0.058922 | 0.058922 | 0.058922 | 0.0 | 0.56 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.01 Other | | 0.1592 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137326 ave 137326 max 137326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137326 Ave neighs/atom = 1183.84 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 : 1222771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222771 -13.81795 -13.81795 -5.6934662 -6.2788585 4.7968695 -15.598409 -13.81795 0 1222800 -13.818091 -13.818091 -0.14027687 -0.39307807 -0.12448255 0.096730001 -13.818091 0 1222900 -13.818101 -13.818101 -0.12467518 -0.19096118 0.1916425 -0.37470686 -13.818101 0 1223000 -13.818102 -13.818102 0.043334765 0.074400335 -0.011706243 0.067310205 -13.818102 0 1223100 -13.818102 -13.818102 0.02260558 -0.013963702 0.063837305 0.017943137 -13.818102 0 1223200 -13.818102 -13.818102 0.011454858 0.011011952 0.0099310423 0.013421579 -13.818102 0 1223300 -13.818102 -13.818102 5.8236361e-05 -0.00057044972 0.00089113738 -0.00014597858 -13.818102 0 1223400 -13.818102 -13.818102 -0.00015781598 -0.00025537299 -0.00010957322 -0.00010850174 -13.818102 0 1223477 -13.818102 -13.818102 -5.5041008e-08 -4.5230206e-07 -9.82055e-07 1.269234e-06 -13.818102 0 Loop time of 10.6248 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8179496345 -13.8181019656 -13.8181019656 Force two-norm initial, final = 0.0575186 1.42471e-07 Force max component initial, final = 0.0504245 2.71641e-08 Final line search alpha, max atom move = 0.5 1.3582e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.363 | 10.363 | 10.363 | 0.0 | 97.53 Neigh | 0.04173 | 0.04173 | 0.04173 | 0.0 | 0.39 Comm | 0.058634 | 0.058634 | 0.058634 | 0.0 | 0.55 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.01 Other | | 0.1609 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137382 ave 137382 max 137382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137382 Ave neighs/atom = 1184.33 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 : 1223477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223477 -13.818271 -13.818271 -0.37278924 -7.3294562 6.6309773 -0.41988881 -13.818271 0 1223500 -13.818274 -13.818274 0.035362546 0.024009577 0.015961854 0.066116208 -13.818274 0 1223600 -13.818274 -13.818274 -0.00059548109 -0.0032514746 -0.0025499696 0.0040150009 -13.818274 0 1223700 -13.818274 -13.818274 -0.0019990142 -0.00078185828 -0.0012985117 -0.0039166727 -13.818274 0 1223800 -13.818274 -13.818274 0.00014920981 0.00018383215 0.00020959417 5.4203106e-05 -13.818274 0 1223900 -13.818274 -13.818274 1.0962463e-05 -1.1728508e-06 3.5936764e-05 -1.8765231e-06 -13.818274 0 1224000 -13.818274 -13.818274 -2.1612212e-05 -1.1501467e-05 -3.1389495e-05 -2.1945673e-05 -13.818274 0 1224100 -13.818274 -13.818274 1.1376983e-06 5.9481208e-06 -4.6002129e-06 2.0651869e-06 -13.818274 0 1224200 -13.818274 -13.818274 -4.6668639e-07 -8.3804894e-07 -8.2888366e-07 2.6687343e-07 -13.818274 0 1224300 -13.818274 -13.818274 8.1118986e-11 -1.3845562e-09 3.3256628e-09 -1.6977497e-09 -13.818274 0 1224400 -13.818274 -13.818274 9.5494442e-10 9.8485712e-11 -5.7278524e-10 3.3391328e-09 -13.818274 0 1224429 -13.818274 -13.818274 -4.7917584e-10 -5.6655865e-10 -9.4057302e-10 6.9604149e-11 -13.818274 0 Loop time of 14.2362 on 1 procs for 952 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8182708113 -13.8182745 -13.8182745 Force two-norm initial, final = 0.0319755 3.56322e-12 Force max component initial, final = 0.0236893 3.03949e-12 Final line search alpha, max atom move = 1 3.03949e-12 Iterations, force evaluations = 952 1901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.943 | 13.943 | 13.943 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075623 | 0.075623 | 0.075623 | 0.0 | 0.53 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.00 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.01 Other | | 0.2162 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137446 ave 137446 max 137446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137446 Ave neighs/atom = 1184.88 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224429 -13.815217 -13.815217 4.509503 -7.6816872 7.8864501 13.323746 -13.815217 0 1224500 -13.815322 -13.815322 -0.11531646 -0.10715677 -0.080038719 -0.15875389 -13.815322 0 1224600 -13.815324 -13.815324 -0.010818795 -0.0068432229 -0.015069062 -0.010544101 -13.815324 0 1224700 -13.815324 -13.815324 -0.0071698219 0.00167072 -0.0074254735 -0.015754712 -13.815324 0 1224800 -13.815324 -13.815324 0.0034299179 0.0048840692 0.0010353855 0.004370299 -13.815324 0 1224900 -13.815324 -13.815324 -0.00016188149 0.00036810561 -0.00036527797 -0.0004884721 -13.815324 0 1225000 -13.815324 -13.815324 -8.060009e-05 -0.00012186241 -2.7916475e-05 -9.2021387e-05 -13.815324 0 1225100 -13.815324 -13.815324 -3.1692046e-06 1.1872525e-06 -2.0714729e-05 1.0019863e-05 -13.815324 0 1225135 -13.815324 -13.815324 2.1384519e-09 1.4178397e-08 2.0671224e-09 -9.8301641e-09 -13.815324 0 Loop time of 10.5856 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8152174534 -13.8153235726 -13.8153235726 Force two-norm initial, final = 0.0566084 7.76751e-09 Force max component initial, final = 0.0430628 1.65057e-09 Final line search alpha, max atom move = 0.5 8.25283e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.339 | 10.339 | 10.339 | 0.0 | 97.67 Neigh | 0.02577 | 0.02577 | 0.02577 | 0.0 | 0.24 Comm | 0.057443 | 0.057443 | 0.057443 | 0.0 | 0.54 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.00 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.01 Other | | 0.1623 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137483 ave 137483 max 137483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137483 Ave neighs/atom = 1185.2 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 : 1225135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225135 -13.810084 -13.810084 7.9189183 -7.378385 8.2893814 22.845758 -13.810084 0 1225200 -13.810365 -13.810365 0.16590559 0.21680529 0.10138312 0.17952834 -13.810365 0 1225300 -13.81037 -13.81037 -0.026955692 -0.039737513 0.076166573 -0.11729614 -13.81037 0 1225400 -13.81037 -13.81037 -0.030909884 -0.066547203 0.072530601 -0.098713051 -13.81037 0 1225500 -13.810372 -13.810372 0.17193757 0.11083403 0.094842821 0.31013585 -13.810372 0 1225600 -13.810372 -13.810372 -0.0031959078 -0.0090823871 -0.010779193 0.010273857 -13.810372 0 1225700 -13.810372 -13.810372 -0.000779551 -0.001416126 -0.0019323517 0.0010098247 -13.810372 0 1225800 -13.810372 -13.810372 -1.2377498e-05 -4.1716504e-05 -4.990747e-05 5.4491479e-05 -13.810372 0 1225812 -13.810372 -13.810372 3.3309982e-07 2.9752759e-06 1.6375909e-06 -3.6135674e-06 -13.810372 0 Loop time of 10.145 on 1 procs for 677 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8100839629 -13.810371881 -13.810371881 Force two-norm initial, final = 0.0835631 3.4157e-08 Force max component initial, final = 0.0738484 1.168e-08 Final line search alpha, max atom move = 1 1.168e-08 Iterations, force evaluations = 677 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8981 | 9.8981 | 9.8981 | 0.0 | 97.57 Neigh | 0.036717 | 0.036717 | 0.036717 | 0.0 | 0.36 Comm | 0.055624 | 0.055624 | 0.055624 | 0.0 | 0.55 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.01 Other | | 0.1537 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137459 ave 137459 max 137459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137459 Ave neighs/atom = 1184.99 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 : 1225812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225812 -13.804181 -13.804181 9.4194546 -6.7349246 7.8903514 27.102937 -13.804181 0 1225900 -13.804571 -13.804571 -0.21174685 0.69147663 -0.11154902 -1.2151682 -13.804571 0 1226000 -13.804574 -13.804574 -0.2473514 -0.21837386 -0.070792733 -0.45288759 -13.804574 0 1226100 -13.804574 -13.804574 -0.025343076 -0.052174162 -0.036787402 0.012932335 -13.804574 0 1226200 -13.804574 -13.804574 -0.015790289 0.011952422 -0.029963966 -0.029359323 -13.804574 0 1226300 -13.804574 -13.804574 -0.026904327 -0.0011456336 -0.085507913 0.0059405662 -13.804574 0 1226400 -13.804574 -13.804574 0.031541296 0.021015344 0.030546126 0.043062417 -13.804574 0 1226500 -13.804574 -13.804574 -0.00091640358 -0.0018509851 0.015956207 -0.016854433 -13.804574 0 1226600 -13.804574 -13.804574 0.0017088346 0.0021514604 0.003419692 -0.00044464867 -13.804574 0 1226700 -13.804574 -13.804574 -0.00085585686 0.00072981979 -0.00049838694 -0.0027990034 -13.804574 0 1226800 -13.804574 -13.804574 -0.0014946029 -0.0014310357 -0.0021764103 -0.00087636267 -13.804574 0 1226900 -13.804574 -13.804574 -0.00038776842 -0.00012504374 -0.00068405267 -0.00035420887 -13.804574 0 1226931 -13.804574 -13.804574 5.0970247e-05 5.8833657e-05 4.065624e-05 5.3420844e-05 -13.804574 0 Loop time of 16.7519 on 1 procs for 1119 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8041805354 -13.8045739883 -13.8045739883 Force two-norm initial, final = 0.0956174 4.76854e-07 Force max component initial, final = 0.0876308 1.90311e-07 Final line search alpha, max atom move = 1 1.90311e-07 Iterations, force evaluations = 1119 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.368 | 16.368 | 16.368 | 0.0 | 97.71 Neigh | 0.036586 | 0.036586 | 0.036586 | 0.0 | 0.22 Comm | 0.090832 | 0.090832 | 0.090832 | 0.0 | 0.54 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.00 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.01 Other | | 0.2546 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137428 ave 137428 max 137428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137428 Ave neighs/atom = 1184.72 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 : 1226931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226931 -13.798412 -13.798412 9.5178211 -5.7938026 7.0081279 27.339138 -13.798412 0 1227000 -13.798792 -13.798792 0.16675005 0.20997632 0.10214387 0.18812996 -13.798792 0 1227100 -13.798803 -13.798803 -0.1066516 0.20780406 -0.085815972 -0.44194288 -13.798803 0 1227200 -13.798803 -13.798803 -0.038290602 0.024205124 -0.078358297 -0.060718633 -13.798803 0 1227300 -13.798804 -13.798804 -0.16166122 -0.19486381 -0.067333558 -0.22278629 -13.798804 0 1227400 -13.798804 -13.798804 -5.0750546e-05 -0.00065795672 0.0012804313 -0.00077472624 -13.798804 0 1227500 -13.798804 -13.798804 -0.00023522778 -0.00031711465 -9.2883842e-05 -0.00029568483 -13.798804 0 1227600 -13.798804 -13.798804 -6.3588264e-05 4.1873634e-05 -0.00027016996 3.7531534e-05 -13.798804 0 1227667 -13.798804 -13.798804 1.4526087e-07 2.4288702e-07 -3.957558e-08 2.3247117e-07 -13.798804 0 Loop time of 10.9991 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7984115659 -13.7988036837 -13.7988036837 Force two-norm initial, final = 0.0949768 2.22138e-08 Force max component initial, final = 0.0884203 5.00205e-09 Final line search alpha, max atom move = 0.5 2.50103e-09 Iterations, force evaluations = 736 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.714 | 10.714 | 10.714 | 0.0 | 97.41 Neigh | 0.058718 | 0.058718 | 0.058718 | 0.0 | 0.53 Comm | 0.060817 | 0.060817 | 0.060817 | 0.0 | 0.55 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.00 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.01 Other | | 0.1649 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137252 ave 137252 max 137252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137252 Ave neighs/atom = 1183.21 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 : 1227667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227667 -13.793297 -13.793297 8.642432 -4.7503751 5.8367894 24.840882 -13.793297 0 1227700 -13.793589 -13.793589 -0.69331956 -0.47604845 -0.5771392 -1.026771 -13.793589 0 1227800 -13.793616 -13.793616 -0.51245351 -0.34509529 -0.56084983 -0.63141542 -13.793616 0 1227900 -13.793617 -13.793617 0.00048201536 0.049395306 -0.087973112 0.040023852 -13.793617 0 1228000 -13.793617 -13.793617 0.0052399706 0.00057923426 0.0085479936 0.0065926839 -13.793617 0 1228100 -13.793617 -13.793617 0.0025372798 0.002740088 0.0018003392 0.0030714122 -13.793617 0 1228200 -13.793617 -13.793617 -0.0010251778 -0.00098374631 -0.0014190264 -0.00067276051 -13.793617 0 1228300 -13.793617 -13.793617 0.00098090369 0.0005393267 0.0029527729 -0.00054938848 -13.793617 0 1228400 -13.793617 -13.793617 -0.00016609885 -0.00050482024 -9.994964e-05 0.00010647332 -13.793617 0 1228500 -13.793617 -13.793617 -1.439405e-05 -1.4805888e-05 -2.1864082e-05 -6.5121811e-06 -13.793617 0 1228600 -13.793617 -13.793617 -2.5998221e-07 -2.9253736e-07 -2.1643298e-07 -2.7097628e-07 -13.793617 0 1228601 -13.793617 -13.793617 7.4914015e-08 7.8623192e-08 -6.3098199e-10 1.4674984e-07 -13.793617 0 Loop time of 13.9667 on 1 procs for 934 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7932969846 -13.7936166748 -13.7936166748 Force two-norm initial, final = 0.0855769 9.73047e-10 Force max component initial, final = 0.0803647 4.74744e-10 Final line search alpha, max atom move = 1 4.74744e-10 Iterations, force evaluations = 934 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.632 | 13.632 | 13.632 | 0.0 | 97.60 Neigh | 0.046923 | 0.046923 | 0.046923 | 0.0 | 0.34 Comm | 0.075704 | 0.075704 | 0.075704 | 0.0 | 0.54 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.01 Other | | 0.2108 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137196 ave 137196 max 137196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137196 Ave neighs/atom = 1182.72 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 : 1228601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228601 -13.789104 -13.789104 7.1490358 -3.7509386 4.6021474 20.595899 -13.789104 0 1228700 -13.789319 -13.789319 0.082767755 0.040688253 0.98900676 -0.78139175 -13.789319 0 1228800 -13.789324 -13.789324 -0.12867407 0.02221448 -0.11193821 -0.29629848 -13.789324 0 1228900 -13.789324 -13.789324 0.025067443 -0.038278933 -0.098911254 0.21239252 -13.789324 0 1229000 -13.789324 -13.789324 -0.072965276 -0.10128031 -0.028421928 -0.089193594 -13.789324 0 1229100 -13.789324 -13.789324 -0.026947889 -0.024503382 -0.024481421 -0.031858864 -13.789324 0 1229200 -13.789324 -13.789324 0.0079922119 0.0046988803 0.0056011197 0.013676636 -13.789324 0 1229300 -13.789324 -13.789324 -0.0018091116 -0.00028475232 -0.00079950834 -0.0043430741 -13.789324 0 1229314 -13.789324 -13.789324 -6.8382579e-07 6.7654743e-05 -5.9240838e-05 -1.0465382e-05 -13.789324 0 Loop time of 10.6398 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7891040274 -13.7893243286 -13.7893243286 Force two-norm initial, final = 0.0706818 1.308e-06 Force max component initial, final = 0.0666502 2.19002e-07 Final line search alpha, max atom move = 0.5 1.09501e-07 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.391 | 10.391 | 10.391 | 0.0 | 97.66 Neigh | 0.030065 | 0.030065 | 0.030065 | 0.0 | 0.28 Comm | 0.057205 | 0.057205 | 0.057205 | 0.0 | 0.54 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.01 Other | | 0.1606 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137140 ave 137140 max 137140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137140 Ave neighs/atom = 1182.24 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 : 1229314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229314 -13.785961 -13.785961 5.3498855 -2.7262936 3.3036826 15.472267 -13.785961 0 1229400 -13.786083 -13.786083 0.2539102 0.21071209 0.34100245 0.21001607 -13.786083 0 1229500 -13.786086 -13.786086 -0.0028617455 0.0071500485 0.028812927 -0.044548212 -13.786086 0 1229600 -13.786086 -13.786086 0.0078515052 0.0092631726 0.0050742503 0.0092170928 -13.786086 0 1229673 -13.786086 -13.786086 -4.9771334e-06 -4.9471322e-05 0.00012577936 -9.1239442e-05 -13.786086 0 Loop time of 5.37637 on 1 procs for 359 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7859607628 -13.7860864318 -13.7860864318 Force two-norm initial, final = 0.0529507 8.63763e-07 Force max component initial, final = 0.0500816 4.07196e-07 Final line search alpha, max atom move = 0.5 2.03598e-07 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2341 | 5.2341 | 5.2341 | 0.0 | 97.35 Neigh | 0.029596 | 0.029596 | 0.029596 | 0.0 | 0.55 Comm | 0.029955 | 0.029955 | 0.029955 | 0.0 | 0.56 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.01 Other | | 0.08228 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137116 ave 137116 max 137116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137116 Ave neighs/atom = 1182.03 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 : 1229673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229673 -13.783926 -13.783926 3.4216266 -1.790997 2.080185 9.9756919 -13.783926 0 1229700 -13.783973 -13.783973 -0.03801227 -0.76127877 0.73280838 -0.08556642 -13.783973 0 1229800 -13.783978 -13.783978 -0.066982394 -0.063873682 -0.20369289 0.066619391 -13.783978 0 1229900 -13.783979 -13.783979 0.10202161 0.075285853 0.18902464 0.04175433 -13.783979 0 1230000 -13.783979 -13.783979 -0.0058706637 0.011573413 -0.034625139 0.0054397347 -13.783979 0 1230100 -13.783979 -13.783979 0.01229011 0.015507303 0.0093079188 0.012055108 -13.783979 0 1230200 -13.783979 -13.783979 -0.0016469174 0.0062507532 0.0069132798 -0.018104785 -13.783979 0 1230300 -13.783979 -13.783979 -3.3191159e-05 -6.6758536e-05 -1.8646568e-05 -1.4168374e-05 -13.783979 0 1230349 -13.783979 -13.783979 -2.6016368e-05 -2.3141451e-05 -3.2637086e-05 -2.2270569e-05 -13.783979 0 Loop time of 10.1158 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.783926103 -13.783979293 -13.783979293 Force two-norm initial, final = 0.0341313 1.52445e-07 Force max component initial, final = 0.0322958 1.05672e-07 Final line search alpha, max atom move = 1 1.05672e-07 Iterations, force evaluations = 676 1351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8905 | 9.8905 | 9.8905 | 0.0 | 97.77 Neigh | 0.014826 | 0.014826 | 0.014826 | 0.0 | 0.15 Comm | 0.054684 | 0.054684 | 0.054684 | 0.0 | 0.54 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.01 Other | | 0.1549 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137140 ave 137140 max 137140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137140 Ave neighs/atom = 1182.24 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 : 1230349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230349 -13.783024 -13.783024 1.5885351 -0.74593521 0.94399567 4.5675449 -13.783024 0 1230400 -13.783034 -13.783034 -0.05009863 0.047392729 -0.053376016 -0.1443126 -13.783034 0 1230500 -13.783035 -13.783035 0.01348727 0.032963551 -0.0019258029 0.0094240625 -13.783035 0 1230600 -13.783035 -13.783035 0.0053397344 0.015615668 0.0095311088 -0.0091275731 -13.783035 0 1230700 -13.783035 -13.783035 0.0076966114 0.009438718 0.01660258 -0.0029514636 -13.783035 0 1230800 -13.783035 -13.783035 0.0035260734 0.0075229509 0.0073594124 -0.0043041433 -13.783035 0 1230900 -13.783035 -13.783035 0.00015569087 -0.00030711915 -0.00025672928 0.001030921 -13.783035 0 1231000 -13.783035 -13.783035 -0.0010824027 -0.00052636514 -0.00063733289 -0.00208351 -13.783035 0 1231055 -13.783035 -13.783035 8.5325577e-07 1.8632011e-05 -1.8236888e-05 2.1646451e-06 -13.783035 0 Loop time of 10.5231 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7830241614 -13.7830349757 -13.7830349757 Force two-norm initial, final = 0.0155682 8.38109e-07 Force max component initial, final = 0.014789 1.97226e-07 Final line search alpha, max atom move = 0.5 9.86129e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.293 | 10.293 | 10.293 | 0.0 | 97.81 Neigh | 0.011115 | 0.011115 | 0.011115 | 0.0 | 0.11 Comm | 0.056626 | 0.056626 | 0.056626 | 0.0 | 0.54 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.01 Other | | 0.1613 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137114 ave 137114 max 137114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137114 Ave neighs/atom = 1182.02 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231055 -13.783263 -13.783263 -0.34764525 0.20733687 -0.20633376 -1.0439388 -13.783263 0 1231100 -13.783264 -13.783264 -0.010534454 0.087763416 -0.11430018 -0.0050665939 -13.783264 0 1231200 -13.783264 -13.783264 0.0011519708 0.0015043689 0.00058235616 0.0013691873 -13.783264 0 1231300 -13.783264 -13.783264 2.0765777e-07 -1.1341424e-06 3.0118278e-06 -1.2547121e-06 -13.783264 0 1231377 -13.783264 -13.783264 3.0945884e-08 -3.8526921e-08 -8.0019141e-09 1.3936649e-07 -13.783264 0 Loop time of 4.79036 on 1 procs for 322 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7832633999 -13.7832640038 -13.7832640038 Force two-norm initial, final = 0.00357626 7.6776e-10 Force max component initial, final = 0.0033803 4.51273e-10 Final line search alpha, max atom move = 1 4.51273e-10 Iterations, force evaluations = 322 643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6905 | 4.6905 | 4.6905 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025809 | 0.025809 | 0.025809 | 0.0 | 0.54 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.01 Other | | 0.07362 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137106 ave 137106 max 137106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137106 Ave neighs/atom = 1181.95 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231377 -13.78464 -13.78464 -2.1949728 1.1422065 -1.3054228 -6.4217022 -13.78464 0 1231400 -13.784661 -13.784661 0.15295167 0.1165712 0.17959547 0.16268834 -13.784661 0 1231500 -13.784663 -13.784663 -0.047093177 0.01942277 -0.037729083 -0.12297322 -13.784663 0 1231600 -13.784663 -13.784663 0.0015296332 0.0030577919 0.0018630638 -0.00033195612 -13.784663 0 1231700 -13.784663 -13.784663 0.00023074268 0.00010912884 0.00039271101 0.0001903882 -13.784663 0 1231732 -13.784663 -13.784663 -1.3861193e-09 1.7972293e-08 4.9355662e-08 -7.1486313e-08 -13.784663 0 Loop time of 5.30358 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7846404611 -13.7846633366 -13.7846633366 Force two-norm initial, final = 0.0219387 1.9596e-08 Force max component initial, final = 0.0207934 4.22357e-09 Final line search alpha, max atom move = 0.5 2.11179e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1786 | 5.1786 | 5.1786 | 0.0 | 97.64 Neigh | 0.014647 | 0.014647 | 0.014647 | 0.0 | 0.28 Comm | 0.029191 | 0.029191 | 0.029191 | 0.0 | 0.55 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.01 Other | | 0.0807 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137082 ave 137082 max 137082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137082 Ave neighs/atom = 1181.74 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 : 1231732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231732 -13.787141 -13.787141 -3.9214884 2.0918601 -2.385872 -11.470453 -13.787141 0 1231800 -13.787215 -13.787215 0.049886831 0.15561577 0.086105793 -0.092061071 -13.787215 0 1231900 -13.787216 -13.787216 0.15586251 0.22370353 0.15599194 0.087892065 -13.787216 0 1232000 -13.787216 -13.787216 0.054317785 0.03519961 0.071640425 0.05611332 -13.787216 0 1232100 -13.787216 -13.787216 -0.011865059 -0.010698146 -0.018607291 -0.0062897414 -13.787216 0 1232200 -13.787216 -13.787216 2.6018371e-05 -0.00083354743 0.00046010127 0.00045150127 -13.787216 0 1232300 -13.787216 -13.787216 1.4112829e-05 -9.8251893e-07 1.8391435e-05 2.4929572e-05 -13.787216 0 1232400 -13.787216 -13.787216 8.9643388e-08 1.0136445e-08 -2.9231093e-07 5.5110465e-07 -13.787216 0 1232464 -13.787216 -13.787216 -4.4234128e-08 -1.3400257e-07 -2.3634902e-08 2.4935086e-08 -13.787216 0 Loop time of 10.9072 on 1 procs for 732 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7871410818 -13.7872160523 -13.7872160523 Force two-norm initial, final = 0.0392564 4.56349e-10 Force max component initial, final = 0.0371382 4.33788e-10 Final line search alpha, max atom move = 1 4.33788e-10 Iterations, force evaluations = 732 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.66 | 10.66 | 10.66 | 0.0 | 97.74 Neigh | 0.021793 | 0.021793 | 0.021793 | 0.0 | 0.20 Comm | 0.058877 | 0.058877 | 0.058877 | 0.0 | 0.54 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.01 Other | | 0.1652 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137074 ave 137074 max 137074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137074 Ave neighs/atom = 1181.67 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 : 1232464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232464 -13.790727 -13.790727 -5.5640991 2.9066338 -3.4363209 -16.16261 -13.790727 0 1232500 -13.79087 -13.79087 -0.058970684 0.0037402608 -0.23375253 0.053100216 -13.79087 0 1232600 -13.790878 -13.790878 0.037556682 -0.0022485054 0.031766701 0.083151849 -13.790878 0 1232700 -13.790879 -13.790879 -0.0051727685 -0.0049623915 -0.006194095 -0.0043618189 -13.790879 0 1232800 -13.790879 -13.790879 6.2527706e-05 0.001057573 0.00024818578 -0.0011181756 -13.790879 0 1232826 -13.790879 -13.790879 5.5147634e-05 -6.7382727e-05 7.7241993e-05 0.00015558364 -13.790879 0 Loop time of 5.41708 on 1 procs for 362 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7907269237 -13.7908785591 -13.7908785591 Force two-norm initial, final = 0.0553378 9.40602e-07 Force max component initial, final = 0.0523225 5.03675e-07 Final line search alpha, max atom move = 0.5 2.51837e-07 Iterations, force evaluations = 362 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2685 | 5.2685 | 5.2685 | 0.0 | 97.26 Neigh | 0.036115 | 0.036115 | 0.036115 | 0.0 | 0.67 Comm | 0.030613 | 0.030613 | 0.030613 | 0.0 | 0.57 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.01 Other | | 0.08136 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137050 ave 137050 max 137050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137050 Ave neighs/atom = 1181.47 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 : 1232826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232826 -13.795306 -13.795306 -7.0078961 3.7290438 -4.4979267 -20.254806 -13.795306 0 1232900 -13.795542 -13.795542 0.0541812 0.51917511 -0.30134775 -0.055283759 -13.795542 0 1233000 -13.795545 -13.795545 -0.21565454 -0.18012599 -0.12033192 -0.3465057 -13.795545 0 1233100 -13.795546 -13.795546 0.15147027 0.046616276 0.2491283 0.15866622 -13.795546 0 1233200 -13.795547 -13.795547 0.019695821 0.090563121 0.12848401 -0.15995967 -13.795547 0 1233300 -13.795548 -13.795548 0.0015228173 0.0015886906 0.00075888419 0.0022208772 -13.795548 0 1233400 -13.795548 -13.795548 -0.0016156719 -0.00047913841 -0.0019551721 -0.0024127053 -13.795548 0 1233500 -13.795548 -13.795548 3.5722301e-05 3.8381972e-05 4.8831766e-05 1.9953165e-05 -13.795548 0 1233532 -13.795548 -13.795548 -1.0482754e-08 2.4538342e-08 -2.9640449e-07 2.4041789e-07 -13.795548 0 Loop time of 10.5329 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7953055056 -13.7955476504 -13.7955476504 Force two-norm initial, final = 0.0695173 3.47207e-08 Force max component initial, final = 0.0655566 9.09166e-09 Final line search alpha, max atom move = 0.5 4.54583e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.275 | 10.275 | 10.275 | 0.0 | 97.55 Neigh | 0.040028 | 0.040028 | 0.040028 | 0.0 | 0.38 Comm | 0.058102 | 0.058102 | 0.058102 | 0.0 | 0.55 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.01 Other | | 0.1589 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137130 ave 137130 max 137130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137130 Ave neighs/atom = 1182.16 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 : 1233532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233532 -13.800687 -13.800687 -8.064356 4.5676277 -5.5134196 -23.247276 -13.800687 0 1233600 -13.801008 -13.801008 0.054532154 0.45129214 0.0040201877 -0.29171587 -13.801008 0 1233700 -13.801011 -13.801011 -0.073068444 -0.096882629 -0.1122671 -0.010055602 -13.801011 0 1233800 -13.801011 -13.801011 -0.19048542 -0.11300444 -0.16858156 -0.28987025 -13.801011 0 1233900 -13.801012 -13.801012 0.038368489 -0.073308163 0.56390993 -0.3754963 -13.801012 0 1234000 -13.801013 -13.801013 0.013276066 0.0064879059 0.032975754 0.00036453923 -13.801013 0 1234100 -13.801013 -13.801013 0.0031994277 -0.011307222 0.011674967 0.0092305375 -13.801013 0 1234200 -13.801013 -13.801013 0.00073988822 0.0012597308 0.00084768155 0.00011225229 -13.801013 0 1234226 -13.801013 -13.801013 9.6842774e-05 9.6256553e-05 9.3276561e-05 0.00010099521 -13.801013 0 Loop time of 10.4047 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8006869262 -13.801013004 -13.801013004 Force two-norm initial, final = 0.0802015 1.20334e-06 Force max component initial, final = 0.0752228 3.26811e-07 Final line search alpha, max atom move = 1 3.26811e-07 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.14 | 10.14 | 10.14 | 0.0 | 97.45 Neigh | 0.047264 | 0.047264 | 0.047264 | 0.0 | 0.45 Comm | 0.057944 | 0.057944 | 0.057944 | 0.0 | 0.56 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.01 Other | | 0.1588 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137258 ave 137258 max 137258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137258 Ave neighs/atom = 1183.26 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 : 1234226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234226 -13.80651 -13.80651 -8.4998181 5.4232871 -6.4119557 -24.510786 -13.80651 0 1234300 -13.806872 -13.806872 -0.20402201 -0.30995189 -1.7008499 1.3987358 -13.806872 0 1234400 -13.80688 -13.80688 0.48426887 0.59929198 0.27354095 0.57997369 -13.80688 0 1234500 -13.806881 -13.806881 0.0056462046 0.0055996601 0.003077197 0.0082617567 -13.806881 0 1234600 -13.806881 -13.806881 0.007919393 0.012260968 0.0034295861 0.0080676253 -13.806881 0 1234700 -13.806881 -13.806881 0.0010346729 0.00010278477 0.0026340206 0.00036721332 -13.806881 0 1234800 -13.806881 -13.806881 -0.00083782531 -0.0036024699 0.0020840284 -0.00099503443 -13.806881 0 1234900 -13.806881 -13.806881 -7.2312921e-05 -6.0952697e-05 -7.1125884e-05 -8.4860181e-05 -13.806881 0 1234932 -13.806881 -13.806881 2.1659564e-08 3.0252886e-07 -3.6580299e-07 1.2825282e-07 -13.806881 0 Loop time of 10.605 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.806509759 -13.8068805442 -13.8068805442 Force two-norm initial, final = 0.0854026 6.45045e-08 Force max component initial, final = 0.0792881 1.33691e-08 Final line search alpha, max atom move = 0.5 6.68457e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.312 | 10.312 | 10.312 | 0.0 | 97.24 Neigh | 0.069764 | 0.069764 | 0.069764 | 0.0 | 0.66 Comm | 0.060106 | 0.060106 | 0.060106 | 0.0 | 0.57 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.01 Other | | 0.1617 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137254 ave 137254 max 137254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137254 Ave neighs/atom = 1183.22 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234932 -13.812141 -13.812141 -8.05144 6.1833696 -7.1373985 -23.200291 -13.812141 0 1235000 -13.812468 -13.812468 -0.17083963 0.9307398 -0.67477194 -0.76848676 -13.812468 0 1235100 -13.812476 -13.812476 -0.31275176 -0.7369431 -0.17581511 -0.02549707 -13.812476 0 1235200 -13.812479 -13.812479 -0.04147042 -0.12800811 -0.0048656675 0.0084625118 -13.812479 0 1235300 -13.812479 -13.812479 0.00027144419 0.00065509632 -0.00058689718 0.00074613344 -13.812479 0 1235400 -13.812479 -13.812479 -0.0046246307 -0.0046002586 -0.0038325668 -0.0054410667 -13.812479 0 1235500 -13.812479 -13.812479 -0.0017674836 0.00058254972 -0.0023971898 -0.0034878108 -13.812479 0 1235600 -13.812479 -13.812479 -0.00017182377 6.403802e-05 -0.00035536163 -0.00022414769 -13.812479 0 1235658 -13.812479 -13.812479 2.8036551e-07 5.7866915e-07 5.7792389e-08 2.04635e-07 -13.812479 0 Loop time of 10.8325 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.8121410988 -13.8124788678 -13.8124788678 Force two-norm initial, final = 0.0825032 2.41257e-08 Force max component initial, final = 0.0750263 4.40483e-09 Final line search alpha, max atom move = 0.5 2.20241e-09 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.567 | 10.567 | 10.567 | 0.0 | 97.55 Neigh | 0.040379 | 0.040379 | 0.040379 | 0.0 | 0.37 Comm | 0.060169 | 0.060169 | 0.060169 | 0.0 | 0.56 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.01 Other | | 0.1643 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137389 ave 137389 max 137389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137389 Ave neighs/atom = 1184.39 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 : 1235658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235658 -13.816603 -13.816603 -6.2170535 6.8609476 -7.4362764 -18.075832 -13.816603 0 1235700 -13.816795 -13.816795 0.036120051 1.039784 0.14713995 -1.0785638 -13.816795 0 1235800 -13.816805 -13.816805 0.14892127 -0.064375569 0.78583353 -0.27469416 -13.816805 0 1235900 -13.816809 -13.816809 0.044201619 0.24808118 -0.21409964 0.098623317 -13.816809 0 1236000 -13.816809 -13.816809 0.077495623 0.035549802 0.21882901 -0.021891942 -13.816809 0 1236100 -13.81681 -13.81681 0.0020950104 -0.0022650031 -0.0037966265 0.012346661 -13.81681 0 1236200 -13.81681 -13.81681 -0.0037135506 -0.016737319 0.0089465828 -0.0033499157 -13.81681 0 1236300 -13.81681 -13.81681 0.0021549922 0.0069432392 0.012704665 -0.013182928 -13.81681 0 1236400 -13.81681 -13.81681 -0.00021156175 -0.00018586923 -0.000232153 -0.00021666302 -13.81681 0 1236500 -13.81681 -13.81681 1.0032052e-05 -6.6771301e-06 3.4053791e-05 2.7194961e-06 -13.81681 0 1236600 -13.81681 -13.81681 8.5907416e-06 5.0067867e-06 7.3608409e-06 1.3404597e-05 -13.81681 0 1236615 -13.81681 -13.81681 1.8013475e-06 2.1192606e-06 2.7075123e-06 5.7726961e-07 -13.81681 0 Loop time of 14.2937 on 1 procs for 957 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8166026024 -13.8168097074 -13.8168097074 Force two-norm initial, final = 0.0680895 1.26291e-08 Force max component initial, final = 0.0584382 8.75269e-09 Final line search alpha, max atom move = 1 8.75269e-09 Iterations, force evaluations = 957 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.952 | 13.952 | 13.952 | 0.0 | 97.61 Neigh | 0.043818 | 0.043818 | 0.043818 | 0.0 | 0.31 Comm | 0.078749 | 0.078749 | 0.078749 | 0.0 | 0.55 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.01 Other | | 0.2178 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137390 ave 137390 max 137390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137390 Ave neighs/atom = 1184.4 Neighbor list builds = 24 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 : 1236615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236615 -13.81863 -13.81863 -2.6760005 7.2911428 -7.1526421 -8.1665024 -13.81863 0 1236700 -13.818674 -13.818674 -0.038923623 -0.046948063 -0.084933475 0.01511067 -13.818674 0 1236800 -13.818674 -13.818674 -0.0026094282 -0.0021750343 -0.0025385979 -0.0031146525 -13.818674 0 1236900 -13.818674 -13.818674 0.00048101727 0.00038703444 0.00040260429 0.00065341308 -13.818674 0 1237000 -13.818674 -13.818674 0.00010872229 -0.00012566755 -6.4831428e-06 0.00045831757 -13.818674 0 1237100 -13.818674 -13.818674 -0.00050934345 -0.00067556794 -0.00041783573 -0.00043462668 -13.818674 0 1237200 -13.818674 -13.818674 -7.6210252e-05 -0.00021155944 0.00024379689 -0.00026086821 -13.818674 0 1237300 -13.818674 -13.818674 7.9885328e-05 9.7485553e-05 7.5833869e-05 6.6336563e-05 -13.818674 0 1237321 -13.818674 -13.818674 2.1413669e-08 -2.9212865e-08 1.5173447e-07 -5.8280595e-08 -13.818674 0 Loop time of 10.5358 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8186298962 -13.8186744064 -13.8186744064 Force two-norm initial, final = 0.0426311 5.60842e-08 Force max component initial, final = 0.0263964 1.1896e-08 Final line search alpha, max atom move = 0.5 5.948e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.303 | 10.303 | 10.303 | 0.0 | 97.79 Neigh | 0.014535 | 0.014535 | 0.014535 | 0.0 | 0.14 Comm | 0.057066 | 0.057066 | 0.057066 | 0.0 | 0.54 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.01 Other | | 0.1603 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137366 ave 137366 max 137366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137366 Ave neighs/atom = 1184.19 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237321 -13.817082 -13.817082 2.5249118 7.2237599 -6.1615277 6.5125032 -13.817082 0 1237400 -13.817109 -13.817109 -0.087527415 -0.071297362 -0.054538224 -0.13674666 -13.817109 0 1237500 -13.817109 -13.817109 -0.055271667 -0.0037131825 -0.10765562 -0.054446203 -13.817109 0 1237600 -13.817109 -13.817109 -0.02294366 -0.03424042 -0.044124623 0.0095340643 -13.817109 0 1237700 -13.817109 -13.817109 0.055450657 0.020283306 0.026971623 0.11909704 -13.817109 0 1237800 -13.817109 -13.817109 -0.0098085254 -0.014713566 -0.014539277 -0.0001727333 -13.817109 0 1237900 -13.817109 -13.817109 -0.000931363 0.00043196885 0.0002025938 -0.0034286517 -13.817109 0 1238000 -13.817109 -13.817109 0.0044493585 0.0051008734 0.0049655984 0.0032816039 -13.817109 0 1238100 -13.817109 -13.817109 2.6026688e-05 -0.0011846996 0.0007072246 0.00055555501 -13.817109 0 1238200 -13.817109 -13.817109 1.8583561e-06 -1.7645996e-06 3.9143735e-06 3.4252946e-06 -13.817109 0 1238300 -13.817109 -13.817109 2.7758856e-08 -1.5459875e-07 1.2838207e-07 1.0949325e-07 -13.817109 0 1238400 -13.817109 -13.817109 -1.1428809e-09 -1.3879276e-08 -1.0714497e-08 2.116513e-08 -13.817109 0 1238500 -13.817109 -13.817109 3.5324843e-11 9.5291493e-10 8.4334108e-10 -1.6902815e-09 -13.817109 0 1238516 -13.817109 -13.817109 2.8717957e-09 3.2681481e-09 2.9398254e-09 2.4074135e-09 -13.817109 0 Loop time of 17.7723 on 1 procs for 1195 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8170815046 -13.8171089384 -13.8171089384 Force two-norm initial, final = 0.0374786 1.72518e-11 Force max component initial, final = 0.0233472 1.05621e-11 Final line search alpha, max atom move = 1 1.05621e-11 Iterations, force evaluations = 1195 2385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.404 | 17.404 | 17.404 | 0.0 | 97.93 Neigh | 0.0036683 | 0.0036683 | 0.0036683 | 0.0 | 0.02 Comm | 0.094072 | 0.094072 | 0.094072 | 0.0 | 0.53 Output | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.00 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.01 Other | | 0.2688 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137326 ave 137326 max 137326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137326 Ave neighs/atom = 1183.84 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238516 -13.811649 -13.811649 8.3307263 6.3463193 -4.5646445 23.210504 -13.811649 0 1238600 -13.811946 -13.811946 0.54895538 1.8086028 -0.69979711 0.53806048 -13.811946 0 1238700 -13.811948 -13.811948 -0.068748227 -0.092156075 -0.036500786 -0.07758782 -13.811948 0 1238800 -13.811948 -13.811948 -0.001482485 0.00084840184 0.0067919911 -0.012087848 -13.811948 0 1238900 -13.811948 -13.811948 -0.00083318525 -0.00068064822 -0.0011125222 -0.00070638536 -13.811948 0 1239000 -13.811948 -13.811948 0.0016464775 0.001491634 0.0017493943 0.0016984041 -13.811948 0 1239100 -13.811948 -13.811948 -5.1797741e-06 -5.9056486e-06 -3.042352e-06 -6.5913217e-06 -13.811948 0 1239200 -13.811948 -13.811948 7.2525345e-08 8.9600127e-08 8.0789197e-08 4.7186713e-08 -13.811948 0 1239210 -13.811948 -13.811948 3.3956003e-08 -1.62163e-08 -6.1410524e-08 1.7949483e-07 -13.811948 0 Loop time of 10.3581 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8116490981 -13.8119476279 -13.8119476279 Force two-norm initial, final = 0.0807473 6.44854e-10 Force max component initial, final = 0.0750221 5.80135e-10 Final line search alpha, max atom move = 1 5.80135e-10 Iterations, force evaluations = 694 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.108 | 10.108 | 10.108 | 0.0 | 97.59 Neigh | 0.035791 | 0.035791 | 0.035791 | 0.0 | 0.35 Comm | 0.056893 | 0.056893 | 0.056893 | 0.0 | 0.55 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.01 Other | | 0.1562 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137310 ave 137310 max 137310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137310 Ave neighs/atom = 1183.71 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 : 1239210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239210 -13.80321 -13.80321 13.351551 4.776015 -2.800129 38.078768 -13.80321 0 1239300 -13.803955 -13.803955 -0.12780046 0.13541014 -0.84050192 0.3216904 -13.803955 0 1239400 -13.803962 -13.803962 -0.30697509 -0.094461113 -0.47452556 -0.3519386 -13.803962 0 1239500 -13.803962 -13.803962 0.087386017 0.01328923 0.16067138 0.088197442 -13.803962 0 1239600 -13.803962 -13.803962 0.011718558 0.030621377 -0.01330138 0.017835678 -13.803962 0 1239700 -13.803962 -13.803962 -0.018366722 -0.017675072 -0.022876068 -0.014549027 -13.803962 0 1239800 -13.803962 -13.803962 0.00051159725 0.00051674 -0.00041089084 0.0014289426 -13.803962 0 1239900 -13.803962 -13.803962 0.00021947024 0.00048199942 7.7153333e-05 9.9257972e-05 -13.803962 0 1240000 -13.803962 -13.803962 -9.3936744e-06 6.5089928e-05 -6.2859052e-05 -3.0411899e-05 -13.803962 0 1240100 -13.803962 -13.803962 -4.8343372e-08 -2.3419075e-08 -8.7759894e-08 -3.3851148e-08 -13.803962 0 1240200 -13.803962 -13.803962 2.5025322e-09 8.0521254e-09 -6.2875248e-09 5.7429961e-09 -13.803962 0 1240300 -13.803962 -13.803962 2.7921385e-10 1.492721e-10 1.5472776e-10 5.336417e-10 -13.803962 0 1240327 -13.803962 -13.803962 -9.773891e-11 -4.5795122e-11 -2.1069082e-12 -2.453147e-10 -13.803962 0 Loop time of 16.6101 on 1 procs for 1117 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8032100099 -13.8039622334 -13.8039622334 Force two-norm initial, final = 0.127061 1.02238e-12 Force max component initial, final = 0.123111 7.93045e-13 Final line search alpha, max atom move = 1 7.93045e-13 Iterations, force evaluations = 1117 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.228 | 16.228 | 16.228 | 0.0 | 97.70 Neigh | 0.039634 | 0.039634 | 0.039634 | 0.0 | 0.24 Comm | 0.089674 | 0.089674 | 0.089674 | 0.0 | 0.54 Output | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.00 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.01 Other | | 0.2518 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137262 ave 137262 max 137262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137262 Ave neighs/atom = 1183.29 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 : 1240327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240327 -13.793269 -13.793269 16.387169 2.7765406 -1.3076198 47.692587 -13.793269 0 1240400 -13.794376 -13.794376 0.22624818 -0.24202661 0.98037844 -0.059607288 -13.794376 0 1240500 -13.794383 -13.794383 0.23387695 0.32305308 0.32719659 0.051381168 -13.794383 0 1240600 -13.794386 -13.794386 0.23996606 0.44506777 0.027136442 0.24769395 -13.794386 0 1240700 -13.794393 -13.794393 0.077231249 0.082143824 0.062859185 0.086690739 -13.794393 0 1240800 -13.794395 -13.794395 0.0095379874 0.01755037 -0.015922079 0.026985671 -13.794395 0 1240900 -13.794395 -13.794395 0.02289649 0.04289195 -0.016030808 0.041828329 -13.794395 0 1241000 -13.794395 -13.794395 0.00044739656 -0.0011179439 0.00078734995 0.0016727837 -13.794395 0 1241100 -13.794395 -13.794395 -0.00067094286 -0.0019378784 8.7044567e-05 -0.00016199475 -13.794395 0 1241200 -13.794395 -13.794395 -0.0010259681 -0.0012608768 0.00021951948 -0.0020365472 -13.794395 0 1241300 -13.794395 -13.794395 -9.3381518e-05 2.4590749e-05 -9.8569061e-05 -0.00020616624 -13.794395 0 1241389 -13.794395 -13.794395 1.1422298e-07 -0.00019774187 0.00017909032 1.8994213e-05 -13.794395 0 Loop time of 15.8099 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7932690912 -13.7943954319 -13.7943954319 Force two-norm initial, final = 0.157859 9.42353e-07 Force max component initial, final = 0.154255 6.39959e-07 Final line search alpha, max atom move = 0.5 3.1998e-07 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.429 | 15.429 | 15.429 | 0.0 | 97.59 Neigh | 0.053912 | 0.053912 | 0.053912 | 0.0 | 0.34 Comm | 0.0869 | 0.0869 | 0.0869 | 0.0 | 0.55 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.01 Other | | 0.2388 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137270 ave 137270 max 137270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137270 Ave neighs/atom = 1183.36 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 : 1241389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241389 -13.783123 -13.783123 17.473136 0.90515481 -0.26899211 51.783245 -13.783123 0 1241400 -13.784149 -13.784149 5.862638 -0.0010737648 -0.33223272 17.921221 -13.784149 0 1241500 -13.784398 -13.784398 -0.40002997 -0.28534555 -0.45580765 -0.45893671 -13.784398 0 1241600 -13.784402 -13.784402 0.070415901 0.17120578 0.11223144 -0.072189519 -13.784402 0 1241700 -13.784402 -13.784402 0.00095430795 -0.0015663396 -0.007393983 0.011823246 -13.784402 0 1241800 -13.784402 -13.784402 0.00088731619 0.00092803022 0.00075189963 0.00098201872 -13.784402 0 1241900 -13.784402 -13.784402 -0.0004608465 -0.00092880763 -0.00022184042 -0.00023189145 -13.784402 0 1242000 -13.784402 -13.784402 -6.4908371e-05 0.00065750115 -0.00031906508 -0.00053316118 -13.784402 0 1242095 -13.784402 -13.784402 -1.4058038e-08 -6.8889077e-07 5.4570392e-07 1.0101273e-07 -13.784402 0 Loop time of 10.5469 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7831231101 -13.7844022006 -13.7844022006 Force two-norm initial, final = 0.171058 3.42476e-08 Force max component initial, final = 0.16757 6.46628e-09 Final line search alpha, max atom move = 0.5 3.23314e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.264 | 10.264 | 10.264 | 0.0 | 97.32 Neigh | 0.06161 | 0.06161 | 0.06161 | 0.0 | 0.58 Comm | 0.059489 | 0.059489 | 0.059489 | 0.0 | 0.56 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.01 Other | | 0.1605 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137088 ave 137088 max 137088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137088 Ave neighs/atom = 1181.79 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 : 1242095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242095 -13.773558 -13.773558 16.96881 -0.64688902 0.34653396 51.206785 -13.773558 0 1242100 -13.774238 -13.774238 -57.080152 -68.568384 -69.270083 -33.401988 -13.774238 0 1242200 -13.77477 -13.77477 0.40180597 -0.30434287 2.2431783 -0.7334175 -13.77477 0 1242300 -13.774785 -13.774785 -0.060953878 -0.077594724 -0.023270805 -0.081996106 -13.774785 0 1242400 -13.774785 -13.774785 0.041464027 -0.0068160448 0.075922884 0.055285243 -13.774785 0 1242500 -13.774785 -13.774785 -0.0088016851 0.0078635234 0.0024155117 -0.03668409 -13.774785 0 1242600 -13.774785 -13.774785 -0.0050564727 -0.0035390211 -0.004242067 -0.00738833 -13.774785 0 1242700 -13.774785 -13.774785 -0.00036568305 -0.00051679451 -0.0004872363 -9.301834e-05 -13.774785 0 1242800 -13.774785 -13.774785 -4.5171e-09 7.8961261e-08 -7.0681369e-08 -2.1831192e-08 -13.774785 0 1242802 -13.774785 -13.774785 -4.5787176e-08 8.4284999e-09 -9.8139742e-08 -4.7650287e-08 -13.774785 0 Loop time of 10.5964 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7735575738 -13.7747853651 -13.7747853651 Force two-norm initial, final = 0.16914 1.17836e-08 Force max component initial, final = 0.165796 2.64124e-09 Final line search alpha, max atom move = 0.5 1.32062e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.288 | 10.288 | 10.288 | 0.0 | 97.09 Neigh | 0.085547 | 0.085547 | 0.085547 | 0.0 | 0.81 Comm | 0.06109 | 0.06109 | 0.06109 | 0.0 | 0.58 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.00 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.01 Other | | 0.1611 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137016 ave 137016 max 137016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137016 Ave neighs/atom = 1181.17 Neighbor list builds = 47 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242802 -13.764949 -13.764949 15.584942 -1.6477711 0.64327626 47.759322 -13.764949 0 1242900 -13.765998 -13.765998 -0.22841935 -0.28817061 -0.061981508 -0.33510593 -13.765998 0 1243000 -13.766002 -13.766002 -0.099195871 -0.0089371957 -0.3789951 0.090344678 -13.766002 0 1243100 -13.766006 -13.766006 -0.074856067 -0.087304214 0.1769655 -0.31422948 -13.766006 0 1243200 -13.766007 -13.766007 0.072396605 0.0079019455 0.39898544 -0.18969757 -13.766007 0 1243300 -13.766008 -13.766008 0.00096619705 0.0016170992 0.00096353226 0.00031795973 -13.766008 0 1243400 -13.766008 -13.766008 2.6667886e-06 1.3695774e-05 1.3349859e-05 -1.9045267e-05 -13.766008 0 1243500 -13.766008 -13.766008 -1.1392695e-06 -1.5086741e-08 -1.8582791e-07 -3.2168937e-06 -13.766008 0 1243573 -13.766008 -13.766008 -7.8841395e-09 8.4075105e-08 -9.3223531e-08 -1.4503992e-08 -13.766008 0 Loop time of 11.5177 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.7649488614 -13.7660075121 -13.7660075121 Force two-norm initial, final = 0.157838 7.65245e-10 Force max component initial, final = 0.15472 3.02148e-10 Final line search alpha, max atom move = 0.5 1.51074e-10 Iterations, force evaluations = 771 1541 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.241 | 11.241 | 11.241 | 0.0 | 97.60 Neigh | 0.036595 | 0.036595 | 0.036595 | 0.0 | 0.32 Comm | 0.063354 | 0.063354 | 0.063354 | 0.0 | 0.55 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.01 Other | | 0.1756 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137029 ave 137029 max 137029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137029 Ave neighs/atom = 1181.28 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 : 1243573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243573 -13.768384 -13.768384 -3.838148 -0.86779645 1.1561649 -11.802812 -13.768384 0 1243600 -13.76845 -13.76845 0.11656849 -0.22205742 -0.34086327 0.91262615 -13.76845 0 1243700 -13.768458 -13.768458 -0.11124962 0.046567361 -0.34182881 -0.0384874 -13.768458 0 1243800 -13.76846 -13.76846 0.0093642441 0.098240949 -0.051537048 -0.018611169 -13.76846 0 1243900 -13.76846 -13.76846 -0.0010699116 0.0049162616 -0.0040208468 -0.0041051496 -13.76846 0 1244000 -13.76846 -13.76846 -0.00045401346 0.00025477429 -7.0534373e-05 -0.0015462803 -13.76846 0 1244100 -13.76846 -13.76846 7.9351204e-05 5.3265777e-05 3.842671e-05 0.00014636113 -13.76846 0 1244200 -13.76846 -13.76846 -1.2719477e-05 -1.6655443e-05 -5.9954604e-06 -1.5507528e-05 -13.76846 0 1244279 -13.76846 -13.76846 -7.9937863e-12 1.8406484e-09 -2.2726086e-09 4.0797882e-10 -13.76846 0 Loop time of 10.4874 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.768383652 -13.7684602197 -13.7684602197 Force two-norm initial, final = 0.039262 2.41591e-10 Force max component initial, final = 0.0382566 5.53259e-11 Final line search alpha, max atom move = 0.5 2.7663e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.25 | 10.25 | 10.25 | 0.0 | 97.74 Neigh | 0.014713 | 0.014713 | 0.014713 | 0.0 | 0.14 Comm | 0.058183 | 0.058183 | 0.058183 | 0.0 | 0.55 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.01 Other | | 0.1634 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137013 ave 137013 max 137013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137013 Ave neighs/atom = 1181.15 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 : 1244279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244279 -13.759918 -13.759918 13.656766 -2.3510878 1.0535662 42.267819 -13.759918 0 1244300 -13.760665 -13.760665 -1.4254276 -1.9758248 0.56099024 -2.8614482 -13.760665 0 1244400 -13.760749 -13.760749 -0.031756227 -0.09261902 0.063366947 -0.066016607 -13.760749 0 1244500 -13.760751 -13.760751 -0.1016491 -0.098347297 -0.15035476 -0.056245252 -13.760751 0 1244600 -13.760751 -13.760751 0.08372646 0.18485324 0.05633513 0.0099910078 -13.760751 0 1244700 -13.760751 -13.760751 0.024603554 0.024056734 0.019811047 0.029942881 -13.760751 0 1244800 -13.760751 -13.760751 0.0037800474 -0.0041598942 0.014864705 0.00063533087 -13.760751 0 1244900 -13.760751 -13.760751 0.00014152132 0.001809868 -0.00095664405 -0.00042865994 -13.760751 0 1244985 -13.760751 -13.760751 -1.0118631e-06 -6.8703941e-07 -9.1938566e-07 -1.4291643e-06 -13.760751 0 Loop time of 10.5538 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7599180682 -13.7607509561 -13.7607509561 Force two-norm initial, final = 0.139847 2.48319e-07 Force max component initial, final = 0.136982 4.00859e-08 Final line search alpha, max atom move = 0.5 2.00429e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.267 | 10.267 | 10.267 | 0.0 | 97.28 Neigh | 0.062054 | 0.062054 | 0.062054 | 0.0 | 0.59 Comm | 0.060344 | 0.060344 | 0.060344 | 0.0 | 0.57 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.00 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.01 Other | | 0.1638 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137007 ave 137007 max 137007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137007 Ave neighs/atom = 1181.09 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 : 1244985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244985 -13.753516 -13.753516 11.732399 -2.4894343 0.99851725 36.688115 -13.753516 0 1245000 -13.754025 -13.754025 -6.9649549 -10.316473 -8.6847215 -1.89367 -13.754025 0 1245100 -13.754131 -13.754131 -0.13162906 -0.39703362 -0.3846327 0.38677912 -13.754131 0 1245200 -13.754136 -13.754136 0.14927868 0.53737281 -0.24841999 0.1588832 -13.754136 0 1245300 -13.75414 -13.75414 -0.17967525 -0.18500648 -0.34628553 -0.0077337279 -13.75414 0 1245400 -13.754145 -13.754145 -0.031116084 -0.04732626 -0.039979869 -0.0060421215 -13.754145 0 1245500 -13.754145 -13.754145 0.031566552 0.027865641 0.0055811024 0.061252914 -13.754145 0 1245600 -13.754145 -13.754145 -6.0987644e-06 -7.1736644e-05 -3.7447859e-05 9.0888209e-05 -13.754145 0 1245691 -13.754145 -13.754145 -3.9275982e-10 5.5756822e-08 -7.8798822e-08 2.1863721e-08 -13.754145 0 Loop time of 10.5236 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7535156984 -13.7541449011 -13.7541449011 Force two-norm initial, final = 0.121482 1.64825e-08 Force max component initial, final = 0.118957 3.80107e-09 Final line search alpha, max atom move = 0.5 1.90054e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.266 | 10.266 | 10.266 | 0.0 | 97.55 Neigh | 0.036353 | 0.036353 | 0.036353 | 0.0 | 0.35 Comm | 0.058318 | 0.058318 | 0.058318 | 0.0 | 0.55 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.01 Other | | 0.1625 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136983 ave 136983 max 136983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136983 Ave neighs/atom = 1180.89 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 : 1245691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245691 -13.748221 -13.748221 9.7672929 -2.3595347 0.89945121 30.761962 -13.748221 0 1245700 -13.748521 -13.748521 3.4823198 5.7556175 5.3591139 -0.66777211 -13.748521 0 1245800 -13.748663 -13.748663 -0.95746068 -1.712462 0.34134838 -1.5012684 -13.748663 0 1245900 -13.748664 -13.748664 0.010687945 0.044212374 0.024378936 -0.036527476 -13.748664 0 1246000 -13.748665 -13.748665 -0.0046060493 0.030218528 -0.039251342 -0.0047853345 -13.748665 0 1246100 -13.748665 -13.748665 -0.037647887 -0.010162057 -0.058306048 -0.044475555 -13.748665 0 1246200 -13.748665 -13.748665 -0.00027914519 -0.00065749717 0.00041417171 -0.00059411012 -13.748665 0 1246300 -13.748665 -13.748665 -8.4073991e-06 -4.632832e-05 1.2705769e-05 8.4003533e-06 -13.748665 0 1246398 -13.748665 -13.748665 7.3450766e-09 1.0796063e-07 -3.357046e-08 -5.2354939e-08 -13.748665 0 Loop time of 10.5153 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7482206491 -13.7486646984 -13.7486646984 Force two-norm initial, final = 0.101922 6.45239e-09 Force max component initial, final = 0.0997852 1.77196e-09 Final line search alpha, max atom move = 0.5 8.85979e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.26 | 10.26 | 10.26 | 0.0 | 97.58 Neigh | 0.033058 | 0.033058 | 0.033058 | 0.0 | 0.31 Comm | 0.058209 | 0.058209 | 0.058209 | 0.0 | 0.55 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.00 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.01 Other | | 0.1627 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136903 ave 136903 max 136903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136903 Ave neighs/atom = 1180.2 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 : 1246398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246398 -13.744001 -13.744001 7.7519155 -2.0943148 0.71989269 24.630169 -13.744001 0 1246400 -13.744018 -13.744018 -0.22946333 1.0300308 0.99765734 -2.7160782 -13.744018 0 1246500 -13.744286 -13.744286 0.26844306 0.0025667305 0.54025957 0.26250288 -13.744286 0 1246600 -13.744287 -13.744287 0.13436837 0.087226248 -0.083900755 0.39977961 -13.744287 0 1246700 -13.744288 -13.744288 -0.20779232 -0.31161355 -0.17109764 -0.14066578 -13.744288 0 1246800 -13.744289 -13.744289 0.0076417114 0.10054305 -0.0009103035 -0.076707609 -13.744289 0 1246900 -13.744289 -13.744289 -0.008569006 -0.0084632663 -0.013406529 -0.0038372223 -13.744289 0 1247000 -13.744289 -13.744289 -0.00081148292 0.015346229 -0.0056980474 -0.012082631 -13.744289 0 1247100 -13.744289 -13.744289 -0.00031661904 -0.00091777282 -0.0011334995 0.0011014152 -13.744289 0 1247200 -13.744289 -13.744289 -0.00093140907 -0.0017305104 -0.00063711905 -0.00042659779 -13.744289 0 1247300 -13.744289 -13.744289 0.00014050985 -0.0017549164 0.00037999948 0.0017964465 -13.744289 0 1247400 -13.744289 -13.744289 3.1352027e-05 5.5428227e-05 -2.1544466e-05 6.0172321e-05 -13.744289 0 1247455 -13.744289 -13.744289 -9.0890431e-09 1.4469869e-06 3.0623784e-07 -1.7804919e-06 -13.744289 0 Loop time of 15.6773 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7440005701 -13.7442889804 -13.7442889804 Force two-norm initial, final = 0.0816662 3.59342e-08 Force max component initial, final = 0.0799245 9.05599e-09 Final line search alpha, max atom move = 0.5 4.528e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.318 | 15.318 | 15.318 | 0.0 | 97.71 Neigh | 0.028964 | 0.028964 | 0.028964 | 0.0 | 0.18 Comm | 0.085662 | 0.085662 | 0.085662 | 0.0 | 0.55 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.01 Other | | 0.243 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136863 ave 136863 max 136863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136863 Ave neighs/atom = 1179.85 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 : 1247455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247455 -13.740814 -13.740814 5.7973361 -1.7163285 0.53166093 18.576676 -13.740814 0 1247500 -13.740976 -13.740976 -0.30461934 -0.381519 -0.76062423 0.22828522 -13.740976 0 1247600 -13.740981 -13.740981 -0.018009413 0.050401075 0.046319405 -0.15074872 -13.740981 0 1247700 -13.740981 -13.740981 0.0089537739 0.027536485 0.033907587 -0.03458275 -13.740981 0 1247800 -13.740981 -13.740981 0.0015726797 0.0010516395 0.0013186431 0.0023477566 -13.740981 0 1247900 -13.740981 -13.740981 -0.00085008612 -0.0011725671 -0.00073651889 -0.0006411724 -13.740981 0 1248000 -13.740981 -13.740981 -0.00016881934 -9.5695681e-05 -7.2369522e-05 -0.00033839283 -13.740981 0 1248100 -13.740981 -13.740981 -7.1117837e-05 0.00023929248 0.00018022864 -0.00063287463 -13.740981 0 1248166 -13.740981 -13.740981 -7.8963302e-08 2.2085771e-06 8.8566895e-06 -1.1302157e-05 -13.740981 0 Loop time of 10.5828 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7408137511 -13.7409806746 -13.7409806746 Force two-norm initial, final = 0.0616406 1.25257e-07 Force max component initial, final = 0.0602993 3.66865e-08 Final line search alpha, max atom move = 0.5 1.83432e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.33 | 10.33 | 10.33 | 0.0 | 97.61 Neigh | 0.029373 | 0.029373 | 0.029373 | 0.0 | 0.28 Comm | 0.05828 | 0.05828 | 0.05828 | 0.0 | 0.55 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.01 Other | | 0.1644 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136765 ave 136765 max 136765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136765 Ave neighs/atom = 1179.01 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 : 1248166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248166 -13.738622 -13.738622 3.9773733 -1.2105523 0.37747752 12.765195 -13.738622 0 1248200 -13.738698 -13.738698 0.35198514 0.36576841 0.23661577 0.45357124 -13.738698 0 1248300 -13.738702 -13.738702 -0.011945712 -0.037914845 0.01248576 -0.010408051 -13.738702 0 1248400 -13.738702 -13.738702 -0.0038984174 -0.0066869957 -0.00060404335 -0.0044042132 -13.738702 0 1248500 -13.738702 -13.738702 -0.010621227 0.0069824487 -0.019748668 -0.019097461 -13.738702 0 1248600 -13.738702 -13.738702 -0.00071694504 0.00025626145 -0.00083983137 -0.0015672652 -13.738702 0 1248700 -13.738702 -13.738702 -2.2612151e-05 -8.1919923e-06 -4.7912833e-05 -1.1731627e-05 -13.738702 0 1248800 -13.738702 -13.738702 -2.4976705e-06 4.1481444e-07 -5.8327093e-06 -2.0751166e-06 -13.738702 0 1248839 -13.738702 -13.738702 2.1028425e-07 4.4018501e-07 -4.2910785e-07 6.1977559e-07 -13.738702 0 Loop time of 10.0235 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 = -13.7386224079 -13.7387022846 -13.7387022846 Force two-norm initial, final = 0.0423678 3.54597e-09 Force max component initial, final = 0.041445 2.01224e-09 Final line search alpha, max atom move = 1 2.01224e-09 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7878 | 9.7878 | 9.7878 | 0.0 | 97.65 Neigh | 0.022047 | 0.022047 | 0.022047 | 0.0 | 0.22 Comm | 0.055552 | 0.055552 | 0.055552 | 0.0 | 0.55 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.01 Other | | 0.1573 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136765 ave 136765 max 136765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136765 Ave neighs/atom = 1179.01 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 : 1248839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248839 -13.737399 -13.737399 2.1959107 -0.69501986 0.19312218 7.0896298 -13.737399 0 1248900 -13.737423 -13.737423 -0.27584096 0.20108087 -0.52757515 -0.5010286 -13.737423 0 1249000 -13.737424 -13.737424 0.07503805 0.099847567 0.043171406 0.082095178 -13.737424 0 1249100 -13.737424 -13.737424 -0.035350758 -0.055509042 -0.022923806 -0.027619426 -13.737424 0 1249200 -13.737424 -13.737424 -1.0982655e-05 -9.9625377e-05 9.6226367e-06 5.7054775e-05 -13.737424 0 1249300 -13.737424 -13.737424 -0.00028200357 -0.00020597558 7.9642124e-05 -0.00071967724 -13.737424 0 1249400 -13.737424 -13.737424 -0.0011932371 -0.0014631827 -0.00024293069 -0.0018735981 -13.737424 0 1249500 -13.737424 -13.737424 -3.5200837e-05 -5.9240851e-05 -2.6282446e-05 -2.0079214e-05 -13.737424 0 1249545 -13.737424 -13.737424 -2.8805973e-10 3.1089524e-08 -7.5560677e-09 -2.4397636e-08 -13.737424 0 Loop time of 10.5156 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.737399267 -13.7374244147 -13.7374244147 Force two-norm initial, final = 0.023539 4.47086e-09 Force max component initial, final = 0.0230218 1.18319e-09 Final line search alpha, max atom move = 0.5 5.91596e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.278 | 10.278 | 10.278 | 0.0 | 97.74 Neigh | 0.014724 | 0.014724 | 0.014724 | 0.0 | 0.14 Comm | 0.057666 | 0.057666 | 0.057666 | 0.0 | 0.55 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.01 Other | | 0.1647 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136749 ave 136749 max 136749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136749 Ave neighs/atom = 1178.87 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 : 1249545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249545 -13.737127 -13.737127 0.51560773 -0.1336411 0.046280645 1.6341836 -13.737127 0 1249600 -13.737129 -13.737129 -0.032973503 -0.020337626 0.10799567 -0.18657856 -13.737129 0 1249700 -13.737129 -13.737129 -0.0065495034 -0.013014758 -0.0020769135 -0.0045568391 -13.737129 0 1249800 -13.737129 -13.737129 -3.8762557e-05 -0.00017105552 -9.531044e-05 0.00015007829 -13.737129 0 1249900 -13.737129 -13.737129 7.3773324e-10 1.7271016e-08 6.551645e-09 -2.1609461e-08 -13.737129 0 Loop time of 5.30549 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7371273571 -13.737128705 -13.737128705 Force two-norm initial, final = 0.0054175 9.33997e-09 Force max component initial, final = 0.00530709 1.72588e-09 Final line search alpha, max atom move = 0.5 8.6294e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1892 | 5.1892 | 5.1892 | 0.0 | 97.81 Neigh | 0.0038259 | 0.0038259 | 0.0038259 | 0.0 | 0.07 Comm | 0.02896 | 0.02896 | 0.02896 | 0.0 | 0.55 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.01 Other | | 0.08312 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136783 ave 136783 max 136783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136783 Ave neighs/atom = 1179.16 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249900 -13.737803 -13.737803 -1.1513044 0.36533847 -0.12332128 -3.6959305 -13.737803 0 1250000 -13.73781 -13.73781 -0.031527676 -0.083940283 -0.015820691 0.0051779443 -13.73781 0 1250100 -13.737811 -13.737811 -0.0006686741 0.0015942311 0.0015235051 -0.0051237585 -13.737811 0 1250200 -13.737811 -13.737811 0.0046853907 0.0059477068 0.00088581795 0.0072226473 -13.737811 0 1250300 -13.737811 -13.737811 0.00037979429 -0.0014482814 0.0039199706 -0.0013323063 -13.737811 0 1250400 -13.737811 -13.737811 0.00018444215 -0.0001580652 0.00034140142 0.00036999022 -13.737811 0 1250500 -13.737811 -13.737811 -1.7890353e-06 -1.7810797e-06 -4.1061602e-07 -3.17541e-06 -13.737811 0 1250567 -13.737811 -13.737811 -1.5579773e-06 -3.5426923e-06 2.9993492e-06 -4.1305887e-06 -13.737811 0 Loop time of 9.93663 on 1 procs for 667 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7378034432 -13.7378105165 -13.7378105165 Force two-norm initial, final = 0.0122741 2.0216e-08 Force max component initial, final = 0.012003 1.34146e-08 Final line search alpha, max atom move = 1 1.34146e-08 Iterations, force evaluations = 667 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7224 | 9.7224 | 9.7224 | 0.0 | 97.84 Neigh | 0.0037742 | 0.0037742 | 0.0037742 | 0.0 | 0.04 Comm | 0.053822 | 0.053822 | 0.053822 | 0.0 | 0.54 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.00 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.01 Other | | 0.1558 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136735 ave 136735 max 136735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136735 Ave neighs/atom = 1178.75 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250567 -13.739439 -13.739439 -2.7395508 0.90221382 -0.27522319 -8.845643 -13.739439 0 1250600 -13.739478 -13.739478 0.15581987 0.23579482 -0.8762838 1.1079486 -13.739478 0 1250700 -13.73948 -13.73948 0.097188508 -0.041433617 0.30355588 0.02944326 -13.73948 0 1250800 -13.73948 -13.73948 0.086234506 0.14344723 0.037392774 0.077863517 -13.73948 0 1250900 -13.73948 -13.73948 0.044325101 0.02720353 0.068357182 0.037414592 -13.73948 0 1251000 -13.73948 -13.73948 -0.036648779 -0.031024201 -0.021159042 -0.057763095 -13.73948 0 1251100 -13.73948 -13.73948 0.00045160973 0.00065141965 0.00097906964 -0.00027566011 -13.73948 0 1251200 -13.73948 -13.73948 -8.2190712e-05 -0.00018109201 -0.00044222186 0.00037674173 -13.73948 0 1251259 -13.73948 -13.73948 0.00092863042 0.0009831154 0.0014767181 0.00032605776 -13.73948 0 Loop time of 10.2984 on 1 procs for 692 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7394388831 -13.7394804542 -13.7394804542 Force two-norm initial, final = 0.029387 5.87527e-06 Force max component initial, final = 0.0287259 4.79506e-06 Final line search alpha, max atom move = 1 4.79506e-06 Iterations, force evaluations = 692 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.059 | 10.059 | 10.059 | 0.0 | 97.67 Neigh | 0.022249 | 0.022249 | 0.022249 | 0.0 | 0.22 Comm | 0.056628 | 0.056628 | 0.056628 | 0.0 | 0.55 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.01 Other | | 0.1597 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136791 ave 136791 max 136791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136791 Ave neighs/atom = 1179.23 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 : 1251259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251259 -13.742057 -13.742057 -4.3400113 1.3471838 -0.40856167 -13.958656 -13.742057 0 1251300 -13.742157 -13.742157 0.23784379 0.062982702 0.33880628 0.31174239 -13.742157 0 1251400 -13.742161 -13.742161 0.045018006 -0.0030474481 0.037024225 0.10107724 -13.742161 0 1251500 -13.742161 -13.742161 0.027601938 0.026946229 -0.074251044 0.13011063 -13.742161 0 1251600 -13.742161 -13.742161 0.014382882 0.058544332 0.0053010082 -0.020696695 -13.742161 0 1251700 -13.742161 -13.742161 0.00061272503 0.0028473874 0.0068801824 -0.0078893947 -13.742161 0 1251799 -13.742161 -13.742161 2.4905096e-06 -2.6523554e-06 2.3322237e-06 7.7916605e-06 -13.742161 0 Loop time of 8.03663 on 1 procs for 540 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7420565475 -13.7421613666 -13.7421613666 Force two-norm initial, final = 0.0463393 3.40957e-08 Force max component initial, final = 0.0453247 2.53e-08 Final line search alpha, max atom move = 0.5 1.265e-08 Iterations, force evaluations = 540 1079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8564 | 7.8564 | 7.8564 | 0.0 | 97.76 Neigh | 0.010905 | 0.010905 | 0.010905 | 0.0 | 0.14 Comm | 0.043982 | 0.043982 | 0.043982 | 0.0 | 0.55 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.01 Other | | 0.1247 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136771 ave 136771 max 136771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136771 Ave neighs/atom = 1179.06 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 : 1251799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251799 -13.745689 -13.745689 -5.9456544 1.6863926 -0.56685344 -18.956502 -13.745689 0 1251800 -13.745698 -13.745698 2.5614427 4.3845066 3.5102089 -0.21038755 -13.745698 0 1251900 -13.745886 -13.745886 -0.026907378 0.0049450882 0.0050843004 -0.090751522 -13.745886 0 1252000 -13.745886 -13.745886 -0.017436727 -0.021007396 -0.036607167 0.005304381 -13.745886 0 1252100 -13.745886 -13.745886 0.0085755375 0.0097341339 0.0062808457 0.009711633 -13.745886 0 1252200 -13.745886 -13.745886 0.00018414684 -0.00017583226 -0.00085975948 0.0015880323 -13.745886 0 1252300 -13.745886 -13.745886 0.00037857573 -3.5280354e-05 0.00028712413 0.0008838834 -13.745886 0 1252400 -13.745886 -13.745886 3.6785374e-05 4.0957705e-05 3.0481293e-05 3.8917124e-05 -13.745886 0 1252500 -13.745886 -13.745886 6.3042617e-07 8.8687522e-07 1.0569726e-06 -5.256928e-08 -13.745886 0 1252554 -13.745886 -13.745886 -6.9310138e-08 -9.4706278e-08 -2.8868666e-07 1.7546252e-07 -13.745886 0 Loop time of 11.2516 on 1 procs for 755 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7456892971 -13.7458861887 -13.7458861887 Force two-norm initial, final = 0.0628844 1.24286e-09 Force max component initial, final = 0.0615414 9.36989e-10 Final line search alpha, max atom move = 1 9.36989e-10 Iterations, force evaluations = 755 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.961 | 10.961 | 10.961 | 0.0 | 97.41 Neigh | 0.053195 | 0.053195 | 0.053195 | 0.0 | 0.47 Comm | 0.063076 | 0.063076 | 0.063076 | 0.0 | 0.56 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.01 Other | | 0.1737 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136737 ave 136737 max 136737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136737 Ave neighs/atom = 1178.77 Neighbor list builds = 29 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252554 -13.750376 -13.750376 -7.5613159 1.8998854 -0.71958086 -23.864252 -13.750376 0 1252600 -13.750675 -13.750675 -0.23098432 -0.30309051 -0.34533474 -0.04452772 -13.750675 0 1252700 -13.750693 -13.750693 0.2008871 0.059366151 0.43721145 0.10608369 -13.750693 0 1252800 -13.750694 -13.750694 0.0078438148 0.012615359 -0.02311027 0.034026356 -13.750694 0 1252900 -13.750694 -13.750694 0.033559459 0.040483743 0.0045442124 0.055650422 -13.750694 0 1253000 -13.750694 -13.750694 6.2406499e-05 -0.00046782238 0.00017899393 0.00047604795 -13.750694 0 1253100 -13.750694 -13.750694 0.00020932879 -7.1133896e-06 0.00054764318 8.7456588e-05 -13.750694 0 1253192 -13.750694 -13.750694 1.9373171e-05 2.1721481e-05 0.00014668575 -0.00011028772 -13.750694 0 Loop time of 9.51646 on 1 procs for 638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7503761568 -13.7506937705 -13.7506937705 Force two-norm initial, final = 0.0790951 6.00434e-07 Force max component initial, final = 0.077454 4.75944e-07 Final line search alpha, max atom move = 1 4.75944e-07 Iterations, force evaluations = 638 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.252 | 9.252 | 9.252 | 0.0 | 97.22 Neigh | 0.062239 | 0.062239 | 0.062239 | 0.0 | 0.65 Comm | 0.054552 | 0.054552 | 0.054552 | 0.0 | 0.57 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.01 Other | | 0.1469 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136745 ave 136745 max 136745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136745 Ave neighs/atom = 1178.84 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253192 -13.756153 -13.756153 -9.0737094 2.0297934 -0.80319924 -28.447722 -13.756153 0 1253200 -13.756461 -13.756461 0.71669629 -0.61321687 -0.77974201 3.5430478 -13.756461 0 1253300 -13.756615 -13.756615 -1.5958602 -1.8120267 -0.77386185 -2.201692 -13.756615 0 1253400 -13.756616 -13.756616 -0.019895266 -0.00090957745 -0.1103908 0.05161458 -13.756616 0 1253500 -13.756616 -13.756616 0.058531912 0.056901923 0.066033291 0.052660522 -13.756616 0 1253600 -13.756616 -13.756616 -0.00029343962 0.0005994584 -0.00030079966 -0.0011789776 -13.756616 0 1253700 -13.756616 -13.756616 1.1492565e-05 2.7721235e-05 6.5968484e-06 1.5961192e-07 -13.756616 0 1253709 -13.756616 -13.756616 5.406325e-05 7.035138e-05 1.3939072e-05 7.7899297e-05 -13.756616 0 Loop time of 7.77568 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 = -13.7561529669 -13.7566163831 -13.7566163831 Force two-norm initial, final = 0.0942292 4.00242e-07 Force max component initial, final = 0.0922997 2.52748e-07 Final line search alpha, max atom move = 1 2.52748e-07 Iterations, force evaluations = 517 1033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5414 | 7.5414 | 7.5414 | 0.0 | 96.99 Neigh | 0.067384 | 0.067384 | 0.067384 | 0.0 | 0.87 Comm | 0.045582 | 0.045582 | 0.045582 | 0.0 | 0.59 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.00 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.01 Other | | 0.1205 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136929 ave 136929 max 136929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136929 Ave neighs/atom = 1180.42 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 : 1253709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253709 -13.763034 -13.763034 -10.571563 1.9470176 -0.86342371 -32.798283 -13.763034 0 1253800 -13.763658 -13.763658 0.31019163 0.85481058 0.84280467 -0.76704035 -13.763658 0 1253900 -13.763663 -13.763663 -0.0035045418 -0.086382243 0.056158965 0.019709652 -13.763663 0 1254000 -13.763663 -13.763663 -0.00073320086 0.053745399 -0.090132535 0.034187534 -13.763663 0 1254100 -13.763663 -13.763663 0.032736335 0.010395986 0.013849141 0.073963878 -13.763663 0 1254200 -13.763663 -13.763663 0.0048448713 -0.0041091109 -0.0077865622 0.026430287 -13.763663 0 1254300 -13.763663 -13.763663 0.0010989744 0.0016651699 0.0008830756 0.00074867761 -13.763663 0 1254400 -13.763663 -13.763663 -3.0684976e-05 -5.682104e-05 1.2208039e-05 -4.7441926e-05 -13.763663 0 1254415 -13.763663 -13.763663 -1.4052818e-07 -2.4105397e-07 -1.3002266e-07 -5.0507917e-08 -13.763663 0 Loop time of 10.5956 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7630337784 -13.7636631674 -13.7636631674 Force two-norm initial, final = 0.108544 3.58647e-08 Force max component initial, final = 0.106373 7.43402e-09 Final line search alpha, max atom move = 0.5 3.71701e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.305 | 10.305 | 10.305 | 0.0 | 97.26 Neigh | 0.064153 | 0.064153 | 0.064153 | 0.0 | 0.61 Comm | 0.060912 | 0.060912 | 0.060912 | 0.0 | 0.57 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.01 Other | | 0.1643 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137001 ave 137001 max 137001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137001 Ave neighs/atom = 1181.04 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 : 1254415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254415 -13.770981 -13.770981 -11.859952 1.7404698 -0.83492365 -36.485401 -13.770981 0 1254500 -13.771765 -13.771765 0.41277575 0.60935905 0.26691923 0.36204896 -13.771765 0 1254600 -13.77178 -13.77178 0.083294191 0.107406 0.21446539 -0.071988816 -13.77178 0 1254700 -13.771781 -13.771781 -0.0086463466 0.056690556 -0.075897288 -0.0067323081 -13.771781 0 1254800 -13.771781 -13.771781 0.00037208496 0.017691034 0.0098182282 -0.026393007 -13.771781 0 1254900 -13.771781 -13.771781 0.00083964564 0.00035841395 0.00026613371 0.0018943893 -13.771781 0 1255000 -13.771781 -13.771781 -0.00061963293 -0.00055519855 -0.00039630168 -0.00090739856 -13.771781 0 1255100 -13.771781 -13.771781 0.00022171016 0.00033969427 0.00032378995 1.646266e-06 -13.771781 0 1255121 -13.771781 -13.771781 -1.7006754e-07 -4.5504827e-08 -2.3006682e-07 -2.3463097e-07 -13.771781 0 Loop time of 10.647 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7709811121 -13.7717807305 -13.7717807305 Force two-norm initial, final = 0.120667 4.2874e-08 Force max component initial, final = 0.118278 8.43935e-09 Final line search alpha, max atom move = 0.5 4.21967e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.345 | 10.345 | 10.345 | 0.0 | 97.16 Neigh | 0.0745 | 0.0745 | 0.0745 | 0.0 | 0.70 Comm | 0.060868 | 0.060868 | 0.060868 | 0.0 | 0.57 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.01 Other | | 0.1657 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137052 ave 137052 max 137052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137052 Ave neighs/atom = 1181.48 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255121 -13.779851 -13.779851 -12.963472 1.1691097 -0.75781248 -39.301715 -13.779851 0 1255200 -13.780783 -13.780783 -2.5391434 -6.10056 0.057266099 -1.5741365 -13.780783 0 1255300 -13.780797 -13.780797 -0.019206557 0.0025071104 -0.0077067157 -0.052420067 -13.780797 0 1255400 -13.780797 -13.780797 -0.022109569 -0.015477767 -0.035139605 -0.015711335 -13.780797 0 1255500 -13.780797 -13.780797 -0.00065584176 0.00067253046 -0.0012571049 -0.0013829509 -13.780797 0 1255600 -13.780797 -13.780797 -4.0692522e-05 8.2499615e-05 -0.00036609393 0.00016151675 -13.780797 0 1255700 -13.780797 -13.780797 4.5988342e-06 1.247547e-05 2.5948663e-06 -1.2738336e-06 -13.780797 0 1255777 -13.780797 -13.780797 5.9872874e-05 6.2454689e-05 6.6805585e-05 5.0358348e-05 -13.780797 0 Loop time of 9.8592 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 = -13.7798510841 -13.7807974786 -13.7807974786 Force two-norm initial, final = 0.129876 3.38594e-07 Force max component initial, final = 0.127344 2.16359e-07 Final line search alpha, max atom move = 1 2.16359e-07 Iterations, force evaluations = 656 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5706 | 9.5706 | 9.5706 | 0.0 | 97.07 Neigh | 0.078349 | 0.078349 | 0.078349 | 0.0 | 0.79 Comm | 0.057406 | 0.057406 | 0.057406 | 0.0 | 0.58 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.01 Other | | 0.152 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137116 ave 137116 max 137116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137116 Ave neighs/atom = 1182.03 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 : 1255777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255777 -13.789317 -13.789317 -13.502985 0.32300566 -0.41837771 -40.413584 -13.789317 0 1255800 -13.790209 -13.790209 -0.94454152 -0.47651453 -0.81395713 -1.5431529 -13.790209 0 1255900 -13.790334 -13.790334 0.047580767 -0.5549187 0.86160285 -0.16394185 -13.790334 0 1256000 -13.790337 -13.790337 -0.018725724 -0.012778941 -0.030450075 -0.012948157 -13.790337 0 1256100 -13.790337 -13.790337 -0.0032222407 0.0014971628 -0.017301315 0.0061374306 -13.790337 0 1256200 -13.790337 -13.790337 4.679179e-05 0.00017215378 0.00084655632 -0.00087833473 -13.790337 0 1256300 -13.790337 -13.790337 -6.3433687e-05 -0.0001269903 -0.00012341281 6.0102044e-05 -13.790337 0 1256400 -13.790337 -13.790337 -4.1875864e-06 1.3835599e-05 5.6427092e-06 -3.2041068e-05 -13.790337 0 1256493 -13.790337 -13.790337 6.8771439e-07 1.1387652e-06 2.2184923e-07 7.0252878e-07 -13.790337 0 Loop time of 10.7981 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7893166719 -13.7903369515 -13.7903369515 Force two-norm initial, final = 0.133479 5.24574e-09 Force max component initial, final = 0.130877 3.68539e-09 Final line search alpha, max atom move = 0.5 1.8427e-09 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.457 | 10.457 | 10.457 | 0.0 | 96.84 Neigh | 0.11152 | 0.11152 | 0.11152 | 0.0 | 1.03 Comm | 0.063035 | 0.063035 | 0.063035 | 0.0 | 0.58 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.01 Other | | 0.1657 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137238 ave 137238 max 137238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137238 Ave neighs/atom = 1183.09 Neighbor list builds = 60 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256493 -13.798757 -13.798757 -13.230605 -1.0042095 0.15886063 -38.846466 -13.798757 0 1256500 -13.799396 -13.799396 3.2164268 2.6406628 2.6731346 4.3354831 -13.799396 0 1256600 -13.79968 -13.79968 0.12549051 0.74034942 1.1401148 -1.5039927 -13.79968 0 1256700 -13.799705 -13.799705 0.13942583 -0.91670231 0.80281935 0.53216043 -13.799705 0 1256800 -13.79971 -13.79971 -0.19577186 -0.023963408 -0.093478017 -0.46987416 -13.79971 0 1256900 -13.799713 -13.799713 -0.022526706 -0.12152635 0.028407138 0.025539099 -13.799713 0 1257000 -13.799713 -13.799713 -0.0033659605 0.00019569017 0.0042140087 -0.01450758 -13.799713 0 1257100 -13.799713 -13.799713 -0.0010766049 -0.0030254554 0.0029620642 -0.0031664235 -13.799713 0 1257200 -13.799713 -13.799713 0.00034108391 -0.0059123153 0.0028371596 0.0040984075 -13.799713 0 1257300 -13.799713 -13.799713 -0.00034349031 -0.00082569165 0.00096025596 -0.0011650352 -13.799713 0 1257400 -13.799713 -13.799713 -1.7499443e-05 -6.2792854e-05 -1.0612963e-05 2.0907489e-05 -13.799713 0 1257500 -13.799713 -13.799713 -9.1293897e-06 1.9078088e-05 -4.0391542e-05 -6.0747152e-06 -13.799713 0 1257559 -13.799713 -13.799713 8.9403536e-10 6.2577603e-07 -5.8290746e-07 -4.018646e-08 -13.799713 0 Loop time of 15.9812 on 1 procs for 1066 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7987568143 -13.7997130296 -13.7997130296 Force two-norm initial, final = 0.128341 3.94498e-09 Force max component initial, final = 0.125734 2.02419e-09 Final line search alpha, max atom move = 0.5 1.01209e-09 Iterations, force evaluations = 1066 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.552 | 15.552 | 15.552 | 0.0 | 97.31 Neigh | 0.091811 | 0.091811 | 0.091811 | 0.0 | 0.57 Comm | 0.090461 | 0.090461 | 0.090461 | 0.0 | 0.57 Output | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.00 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.01 Other | | 0.2457 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137278 ave 137278 max 137278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137278 Ave neighs/atom = 1183.43 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 : 1257559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257559 -13.807166 -13.807166 -11.580186 -2.4965932 1.1917235 -33.435689 -13.807166 0 1257600 -13.807828 -13.807828 -0.21752979 -0.34935276 -0.47353944 0.17030285 -13.807828 0 1257700 -13.807875 -13.807875 0.02944412 0.0054271113 0.048583896 0.034321352 -13.807875 0 1257800 -13.807877 -13.807877 0.008646584 0.039936519 -0.01547574 0.0014789731 -13.807877 0 1257900 -13.807877 -13.807877 0.00064081484 8.3639224e-05 -0.013335871 0.015174677 -13.807877 0 1258000 -13.807877 -13.807877 -0.0010541155 -0.0014094488 -0.00048410179 -0.0012687958 -13.807877 0 1258100 -13.807877 -13.807877 -0.00013602684 8.3930124e-05 1.6197966e-05 -0.0005082086 -13.807877 0 1258200 -13.807877 -13.807877 9.1202356e-06 5.3213565e-05 3.6103869e-05 -6.1956728e-05 -13.807877 0 1258269 -13.807877 -13.807877 6.108942e-07 7.3262788e-07 2.0751024e-07 8.9254449e-07 -13.807877 0 Loop time of 10.6225 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.807165717 -13.8078768627 -13.8078768627 Force two-norm initial, final = 0.110803 3.9449e-08 Force max component initial, final = 0.108167 8.10752e-09 Final line search alpha, max atom move = 0.5 4.05376e-09 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.348 | 10.348 | 10.348 | 0.0 | 97.42 Neigh | 0.051241 | 0.051241 | 0.051241 | 0.0 | 0.48 Comm | 0.059425 | 0.059425 | 0.059425 | 0.0 | 0.56 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.01 Other | | 0.163 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137270 ave 137270 max 137270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137270 Ave neighs/atom = 1183.36 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 : 1258269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258269 -13.813235 -13.813235 -8.2922218 -4.1284668 2.664681 -23.41288 -13.813235 0 1258300 -13.813545 -13.813545 -5.943409 -5.5239856 -6.7526689 -5.5535725 -13.813545 0 1258400 -13.813571 -13.813571 0.13776924 -0.51207649 -0.17776197 1.1031462 -13.813571 0 1258500 -13.813576 -13.813576 -0.052499368 0.39190368 -0.087499891 -0.4619019 -13.813576 0 1258600 -13.813577 -13.813577 0.11996376 -0.14056312 0.14535988 0.35509452 -13.813577 0 1258700 -13.813579 -13.813579 -0.0071804676 -0.022621408 0.017388146 -0.016308141 -13.813579 0 1258800 -13.813579 -13.813579 -0.003793571 -0.007247449 -0.017909522 0.013776258 -13.813579 0 1258900 -13.813579 -13.813579 0.0057591462 0.0010117178 0.0036390808 0.01262664 -13.813579 0 1259000 -13.813579 -13.813579 0.010505884 0.0050374869 0.014912257 0.011567909 -13.813579 0 1259100 -13.813579 -13.813579 4.5000377e-05 0.0011157781 -0.00080379032 -0.00017698668 -13.813579 0 1259200 -13.813579 -13.813579 -0.00060368931 -0.00077793095 -0.0004356665 -0.00059747049 -13.813579 0 1259300 -13.813579 -13.813579 -3.4442414e-05 -0.00011440476 2.3606932e-06 8.7168247e-06 -13.813579 0 1259354 -13.813579 -13.813579 1.105346e-05 3.5093567e-05 -1.059032e-05 8.6571342e-06 -13.813579 0 Loop time of 16.2251 on 1 procs for 1085 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8132349996 -13.8135790076 -13.8135790076 Force two-norm initial, final = 0.0789603 1.50439e-07 Force max component initial, final = 0.0757104 1.13449e-07 Final line search alpha, max atom move = 0.5 5.67244e-08 Iterations, force evaluations = 1085 2165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.836 | 15.836 | 15.836 | 0.0 | 97.60 Neigh | 0.049717 | 0.049717 | 0.049717 | 0.0 | 0.31 Comm | 0.088588 | 0.088588 | 0.088588 | 0.0 | 0.55 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.00 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.01 Other | | 0.2495 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137302 ave 137302 max 137302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137302 Ave neighs/atom = 1183.64 Neighbor list builds = 26 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259354 -13.815801 -13.815801 -3.5062132 -5.5293815 4.409068 -9.398326 -13.815801 0 1259400 -13.815854 -13.815854 -0.16412786 -1.5951017 0.2499773 0.85274082 -13.815854 0 1259500 -13.815855 -13.815855 -0.18173402 -0.37069481 -0.10954845 -0.064958788 -13.815855 0 1259600 -13.815856 -13.815856 -0.071542169 -0.085665138 -0.053968685 -0.074992684 -13.815856 0 1259700 -13.815856 -13.815856 -0.041569885 -0.044763499 0.0021846906 -0.082130847 -13.815856 0 1259800 -13.815856 -13.815856 0.0040209 0.0091197045 -0.0026818786 0.0056248741 -13.815856 0 1259900 -13.815856 -13.815856 0.00091790767 0.00094129771 0.0034136215 -0.0016011962 -13.815856 0 1260000 -13.815856 -13.815856 1.0735012e-05 -8.4377811e-05 -1.1517068e-05 0.00012809992 -13.815856 0 1260100 -13.815856 -13.815856 -5.5569273e-07 -3.9620568e-07 -1.0807524e-06 -1.9012005e-07 -13.815856 0 1260200 -13.815856 -13.815856 -3.2334201e-08 1.4414229e-08 -7.1082343e-08 -4.033449e-08 -13.815856 0 1260292 -13.815856 -13.815856 3.4053635e-11 1.4957881e-10 -5.0290213e-11 2.872307e-12 -13.815856 0 Loop time of 14.0207 on 1 procs for 938 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8158010492 -13.8158558344 -13.8158558344 Force two-norm initial, final = 0.0385584 6.04925e-13 Force max component initial, final = 0.0303828 4.83543e-13 Final line search alpha, max atom move = 1 4.83543e-13 Iterations, force evaluations = 938 1873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.71 | 13.71 | 13.71 | 0.0 | 97.79 Neigh | 0.014779 | 0.014779 | 0.014779 | 0.0 | 0.11 Comm | 0.076564 | 0.076564 | 0.076564 | 0.0 | 0.55 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.01 Other | | 0.2178 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137390 ave 137390 max 137390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137390 Ave neighs/atom = 1184.4 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 : 1260292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260292 -13.814558 -13.814558 1.8342861 -6.4277926 6.0435894 5.8870614 -13.814558 0 1260300 -13.814575 -13.814575 0.024562275 -0.16235511 0.63745641 -0.40141448 -13.814575 0 1260400 -13.814581 -13.814581 0.088229828 0.081411802 0.087663745 0.095613936 -13.814581 0 1260500 -13.814581 -13.814581 0.0024314187 0.03802666 0.045451969 -0.076184373 -13.814581 0 1260600 -13.814581 -13.814581 -0.040296992 -0.054331447 -0.049330219 -0.01722931 -13.814581 0 1260700 -13.814581 -13.814581 0.018098404 0.065966918 -0.015685228 0.0040135209 -13.814581 0 1260800 -13.814581 -13.814581 -0.0025741695 -0.0029458117 -0.0015309023 -0.0032457944 -13.814581 0 1260900 -13.814581 -13.814581 -6.1943407e-05 -0.00023478634 -0.00011597594 0.00016493206 -13.814581 0 1261000 -13.814581 -13.814581 1.0640047e-07 -4.7200866e-06 4.9423034e-06 9.698456e-08 -13.814581 0 1261002 -13.814581 -13.814581 -4.8694565e-09 4.9787834e-07 -5.4211847e-07 2.9631769e-08 -13.814581 0 Loop time of 10.628 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8145581263 -13.8145814047 -13.8145814047 Force two-norm initial, final = 0.0345204 7.72733e-09 Force max component initial, final = 0.0207774 1.75222e-09 Final line search alpha, max atom move = 0.5 8.76111e-10 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.402 | 10.402 | 10.402 | 0.0 | 97.87 Neigh | 0.0037181 | 0.0037181 | 0.0037181 | 0.0 | 0.03 Comm | 0.057144 | 0.057144 | 0.057144 | 0.0 | 0.54 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.01 Other | | 0.1646 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137478 ave 137478 max 137478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137478 Ave neighs/atom = 1185.16 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261002 -13.810332 -13.810332 6.3259278 -6.7169255 7.0870516 18.607657 -13.810332 0 1261100 -13.810528 -13.810528 -0.052939437 -0.1033405 0.064537666 -0.12001548 -13.810528 0 1261200 -13.810528 -13.810528 -0.0062360459 -0.016570489 -0.0008764296 -0.0012612196 -13.810528 0 1261300 -13.810528 -13.810528 -0.00019398175 0.00025790965 -0.00094673442 0.00010687951 -13.810528 0 1261367 -13.810528 -13.810528 -6.7755001e-07 6.0206085e-06 9.3012422e-07 -8.9833827e-06 -13.810528 0 Loop time of 5.48833 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8103316289 -13.8105280121 -13.8105280121 Force two-norm initial, final = 0.0691127 1.91581e-07 Force max component initial, final = 0.0601513 4.16669e-08 Final line search alpha, max atom move = 0.5 2.08335e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3425 | 5.3425 | 5.3425 | 0.0 | 97.34 Neigh | 0.029507 | 0.029507 | 0.029507 | 0.0 | 0.54 Comm | 0.031105 | 0.031105 | 0.031105 | 0.0 | 0.57 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.00 Modify | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.01 Other | | 0.0848 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137411 ave 137411 max 137411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137411 Ave neighs/atom = 1184.58 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 : 1261367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261367 -13.804501 -13.804501 9.1184449 -6.5221728 7.3213422 26.556165 -13.804501 0 1261400 -13.804851 -13.804851 3.3241948 0.20002683 4.2177634 5.5547941 -13.804851 0 1261500 -13.804879 -13.804879 -0.1390893 -0.11040148 -0.17276982 -0.13409659 -13.804879 0 1261600 -13.804879 -13.804879 -0.0090306685 -0.013295422 -0.034067048 0.020270465 -13.804879 0 1261700 -13.80488 -13.80488 -0.0075767323 0.031920653 -0.0022526946 -0.052398155 -13.80488 0 1261800 -13.80488 -13.80488 -0.076187736 -0.088146594 -0.11549421 -0.024922398 -13.80488 0 1261900 -13.80488 -13.80488 -0.0019071779 0.0096436098 -0.004276366 -0.011088778 -13.80488 0 1262000 -13.80488 -13.80488 0.0047338621 0.0057799239 0.0021932726 0.0062283899 -13.80488 0 1262100 -13.80488 -13.80488 -0.0013414029 -0.0035245048 0.00024151631 -0.00074122036 -13.80488 0 1262200 -13.80488 -13.80488 2.6735758e-05 -2.7471679e-05 0.00023796731 -0.00013028835 -13.80488 0 1262300 -13.80488 -13.80488 5.1966829e-05 -0.00019945529 1.3979379e-05 0.00034137639 -13.80488 0 1262400 -13.80488 -13.80488 -1.2253231e-05 4.985839e-07 1.6814276e-05 -5.4072554e-05 -13.80488 0 1262434 -13.80488 -13.80488 -3.1405373e-08 -1.3012905e-08 9.554266e-08 -1.7674587e-07 -13.80488 0 Loop time of 15.9902 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8045007479 -13.8048797712 -13.8048797712 Force two-norm initial, final = 0.0932833 8.58813e-09 Force max component initial, final = 0.0858626 2.03356e-09 Final line search alpha, max atom move = 0.5 1.01678e-09 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.613 | 15.613 | 15.613 | 0.0 | 97.64 Neigh | 0.040302 | 0.040302 | 0.040302 | 0.0 | 0.25 Comm | 0.08779 | 0.08779 | 0.08779 | 0.0 | 0.55 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.01 Other | | 0.2475 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137355 ave 137355 max 137355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137355 Ave neighs/atom = 1184.09 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 : 1262434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262434 -13.798259 -13.798259 10.115888 -5.9980257 6.8863963 29.459292 -13.798259 0 1262500 -13.798706 -13.798706 0.30206481 -0.11320981 1.9588146 -0.93941039 -13.798706 0 1262600 -13.798713 -13.798713 0.0019480103 -0.013857817 0.0069241582 0.01277769 -13.798713 0 1262700 -13.798713 -13.798713 0.018295309 0.052841623 -0.025643838 0.027688143 -13.798713 0 1262800 -13.798713 -13.798713 0.006446938 0.0058049077 0.0059495413 0.007586365 -13.798713 0 1262900 -13.798713 -13.798713 -0.0012335373 7.4695683e-05 6.1496054e-05 -0.0038368037 -13.798713 0 1263000 -13.798713 -13.798713 -0.00069913322 -0.00093953063 -0.0011291081 -2.8760901e-05 -13.798713 0 1263100 -13.798713 -13.798713 0.00013974734 -0.00010399254 -0.00011768986 0.00064092441 -13.798713 0 1263140 -13.798713 -13.798713 -3.2642231e-07 -5.2678333e-07 2.6221929e-07 -7.1470289e-07 -13.798713 0 Loop time of 10.6083 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7982587817 -13.7987128306 -13.7987128306 Force two-norm initial, final = 0.101701 2.02921e-07 Force max component initial, final = 0.0952761 3.92255e-08 Final line search alpha, max atom move = 0.5 1.96128e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.331 | 10.331 | 10.331 | 0.0 | 97.39 Neigh | 0.052128 | 0.052128 | 0.052128 | 0.0 | 0.49 Comm | 0.059975 | 0.059975 | 0.059975 | 0.0 | 0.57 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.01 Other | | 0.1643 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137252 ave 137252 max 137252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137252 Ave neighs/atom = 1183.21 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 : 1263140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263140 -13.792366 -13.792366 9.8675851 -5.1645421 6.0656946 28.701603 -13.792366 0 1263200 -13.79278 -13.79278 0.36303384 0.32379682 -0.11573115 0.88103584 -13.79278 0 1263300 -13.792787 -13.792787 -0.054096315 0.1316593 0.35735338 -0.65130163 -13.792787 0 1263400 -13.792788 -13.792788 -0.10114444 0.0081283204 -0.43067973 0.11911809 -13.792788 0 1263500 -13.792789 -13.792789 0.13666311 0.065520018 0.10157828 0.24289103 -13.792789 0 1263600 -13.792789 -13.792789 -0.028245757 -0.0096280736 -0.039793705 -0.035315491 -13.792789 0 1263700 -13.792789 -13.792789 -0.015402535 -0.031472622 -0.049784943 0.035049959 -13.792789 0 1263800 -13.792789 -13.792789 -0.032385431 -0.030187003 -0.035793111 -0.031176178 -13.792789 0 1263900 -13.792789 -13.792789 0.00067754716 -0.014827774 -0.016251668 0.033112083 -13.792789 0 1264000 -13.792789 -13.792789 -0.00075259072 -0.002717706 -0.0036390652 0.004098999 -13.792789 0 1264100 -13.792789 -13.792789 -0.00032469118 -0.00078172319 -0.0011244712 0.00093212086 -13.792789 0 1264184 -13.792789 -13.792789 0.00011989139 -0.0001202141 -6.8193045e-05 0.00054808131 -13.792789 0 Loop time of 15.603 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 = -13.7923659571 -13.7927893919 -13.7927893919 Force two-norm initial, final = 0.0982404 1.93619e-06 Force max component initial, final = 0.0928553 1.77307e-06 Final line search alpha, max atom move = 1 1.77307e-06 Iterations, force evaluations = 1044 2087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.232 | 15.232 | 15.232 | 0.0 | 97.62 Neigh | 0.04356 | 0.04356 | 0.04356 | 0.0 | 0.28 Comm | 0.085437 | 0.085437 | 0.085437 | 0.0 | 0.55 Output | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.00 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.01 Other | | 0.2403 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137236 ave 137236 max 137236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137236 Ave neighs/atom = 1183.07 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 : 1264184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264184 -13.787239 -13.787239 8.6916304 -4.3502858 4.9899661 25.435211 -13.787239 0 1264200 -13.787511 -13.787511 0.1155367 6.1412965 -8.1580649 2.3633785 -13.787511 0 1264300 -13.787566 -13.787566 -0.11124466 0.16160218 -0.2268211 -0.26851506 -13.787566 0 1264400 -13.787567 -13.787567 -0.0889556 0.037389929 -0.015975224 -0.28828151 -13.787567 0 1264500 -13.787568 -13.787568 -0.13917883 -0.23410737 -0.044055721 -0.13937341 -13.787568 0 1264600 -13.78757 -13.78757 0.12446183 0.30399397 0.17442438 -0.10503287 -13.78757 0 1264700 -13.78757 -13.78757 0.042338869 0.016443357 0.050659857 0.059913393 -13.78757 0 1264800 -13.78757 -13.78757 0.0052744633 0.049647357 -0.0016078063 -0.03221616 -13.78757 0 1264900 -13.78757 -13.78757 0.040275813 0.011733204 0.051093144 0.058001091 -13.78757 0 1265000 -13.78757 -13.78757 0.0022984094 -0.0051288202 0.0031616759 0.0088623725 -13.78757 0 1265100 -13.78757 -13.78757 0.0026886298 0.0041874687 -0.0011274614 0.005005882 -13.78757 0 1265200 -13.78757 -13.78757 0.00051459069 0.00048706102 0.00050352201 0.00055318904 -13.78757 0 1265274 -13.78757 -13.78757 2.9107453e-05 7.1459434e-05 4.8048225e-05 -3.2185302e-05 -13.78757 0 Loop time of 16.3197 on 1 procs for 1090 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7872389866 -13.787570483 -13.787570483 Force two-norm initial, final = 0.0866991 4.56219e-07 Force max component initial, final = 0.0823143 2.31344e-07 Final line search alpha, max atom move = 0.5 1.15672e-07 Iterations, force evaluations = 1090 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.93 | 15.93 | 15.93 | 0.0 | 97.61 Neigh | 0.047449 | 0.047449 | 0.047449 | 0.0 | 0.29 Comm | 0.089166 | 0.089166 | 0.089166 | 0.0 | 0.55 Output | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.00 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.01 Other | | 0.252 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137164 ave 137164 max 137164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137164 Ave neighs/atom = 1182.45 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 : 1265274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265274 -13.783079 -13.783079 7.1096815 -3.4339635 3.9042249 20.858783 -13.783079 0 1265300 -13.783282 -13.783282 -0.5364296 0.072495272 -0.96561241 -0.71617165 -13.783282 0 1265400 -13.783303 -13.783303 0.1630513 0.15994892 -0.00084669358 0.33005167 -13.783303 0 1265500 -13.783303 -13.783303 0.10721321 0.062374029 0.15162138 0.10764422 -13.783303 0 1265600 -13.783303 -13.783303 0.070495171 0.04473146 0.16572646 0.0010275961 -13.783303 0 1265700 -13.783303 -13.783303 0.016112732 0.023322053 -0.004319485 0.029335629 -13.783303 0 1265800 -13.783303 -13.783303 -0.0054672357 -0.016101405 -0.0015126271 0.0012123254 -13.783303 0 1265900 -13.783303 -13.783303 -0.00067276278 -0.0011783929 -0.00019301763 -0.00064687781 -13.783303 0 1265980 -13.783303 -13.783303 -3.9955839e-07 2.3986486e-07 2.2621431e-07 -1.6647543e-06 -13.783303 0 Loop time of 10.5363 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7830794723 -13.783303031 -13.783303031 Force two-norm initial, final = 0.0709178 3.03524e-07 Force max component initial, final = 0.0675234 6.40529e-08 Final line search alpha, max atom move = 0.5 3.20265e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.278 | 10.278 | 10.278 | 0.0 | 97.55 Neigh | 0.036562 | 0.036562 | 0.036562 | 0.0 | 0.35 Comm | 0.058222 | 0.058222 | 0.058222 | 0.0 | 0.55 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.01 Other | | 0.1628 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137116 ave 137116 max 137116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137116 Ave neighs/atom = 1182.03 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 : 1265980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265980 -13.779983 -13.779983 5.3054994 -2.4926406 2.8274471 15.581692 -13.779983 0 1266000 -13.780094 -13.780094 0.72619076 1.4072921 0.5622046 0.20907555 -13.780094 0 1266100 -13.780109 -13.780109 -0.18921054 -0.33549879 -0.34392402 0.11179119 -13.780109 0 1266200 -13.780109 -13.780109 -0.020518193 -0.031481317 -0.026624067 -0.0034491936 -13.780109 0 1266300 -13.780109 -13.780109 0.0082398535 0.052268025 -0.022381905 -0.0051665604 -13.780109 0 1266400 -13.780109 -13.780109 0.0033824306 -0.0037195866 0.0082163732 0.0056505052 -13.780109 0 1266500 -13.780109 -13.780109 7.9246869e-05 7.3009196e-05 6.4396348e-05 0.00010033506 -13.780109 0 1266600 -13.780109 -13.780109 1.6245395e-06 8.5572091e-06 -2.0178714e-06 -1.6657193e-06 -13.780109 0 1266686 -13.780109 -13.780109 -1.074711e-09 -2.1288529e-09 -2.0414449e-08 1.9319169e-08 -13.780109 0 Loop time of 10.5792 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7799834722 -13.7801092578 -13.7801092578 Force two-norm initial, final = 0.0528901 3.66611e-09 Force max component initial, final = 0.0504528 9.30088e-10 Final line search alpha, max atom move = 0.5 4.65044e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.325 | 10.325 | 10.325 | 0.0 | 97.60 Neigh | 0.030297 | 0.030297 | 0.030297 | 0.0 | 0.29 Comm | 0.058508 | 0.058508 | 0.058508 | 0.0 | 0.55 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.01 Other | | 0.1645 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137116 ave 137116 max 137116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137116 Ave neighs/atom = 1182.03 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 : 1266686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266686 -13.777991 -13.777991 3.3964604 -1.6362308 1.7698904 10.055722 -13.777991 0 1266700 -13.778033 -13.778033 0.2518901 0.35439809 0.31193065 0.089341557 -13.778033 0 1266800 -13.778042 -13.778042 -0.29897578 -0.33561688 -0.12683167 -0.43447879 -13.778042 0 1266900 -13.778043 -13.778043 -0.076681374 0.0054064478 -0.080114894 -0.15533567 -13.778043 0 1267000 -13.778044 -13.778044 -0.038832678 -0.022835852 -0.067119217 -0.026542965 -13.778044 0 1267100 -13.778044 -13.778044 -0.0026400935 -0.013497494 0.01204386 -0.0064666462 -13.778044 0 1267200 -13.778044 -13.778044 0.00019606829 -0.0058378143 0.0071241722 -0.00069815305 -13.778044 0 1267300 -13.778044 -13.778044 -1.0484476e-06 -0.00057635177 0.00085493602 -0.00028172959 -13.778044 0 1267397 -13.778044 -13.778044 1.1818073e-07 1.4099437e-05 -8.2983467e-06 -5.4465478e-06 -13.778044 0 Loop time of 10.62 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7779908903 -13.7780436456 -13.7780436456 Force two-norm initial, final = 0.0341135 2.31583e-07 Force max component initial, final = 0.0325661 5.28513e-08 Final line search alpha, max atom move = 0.5 2.64256e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.381 | 10.381 | 10.381 | 0.0 | 97.75 Neigh | 0.014905 | 0.014905 | 0.014905 | 0.0 | 0.14 Comm | 0.058253 | 0.058253 | 0.058253 | 0.0 | 0.55 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.01 Other | | 0.1651 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137100 ave 137100 max 137100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137100 Ave neighs/atom = 1181.9 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 : 1267397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267397 -13.777116 -13.777116 1.50086 -0.6965199 0.77559758 4.4235023 -13.777116 0 1267400 -13.777117 -13.777117 1.0539305 0.69224293 0.42834512 2.0412035 -13.777117 0 1267500 -13.777127 -13.777127 0.0083358726 -0.079107381 -0.1122277 0.2163427 -13.777127 0 1267600 -13.777127 -13.777127 0.00085194689 0.0044823059 -0.0023438553 0.00041739009 -13.777127 0 1267700 -13.777127 -13.777127 5.9658427e-05 -0.00019910934 0.00040848256 -3.0397938e-05 -13.777127 0 1267752 -13.777127 -13.777127 -2.6477622e-07 -4.8881706e-07 -1.3124824e-07 -1.7426335e-07 -13.777127 0 Loop time of 5.30064 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.777116328 -13.7771267196 -13.7771267196 Force two-norm initial, final = 0.0149948 8.8245e-08 Force max component initial, final = 0.0143275 2.05028e-08 Final line search alpha, max atom move = 0.5 1.02514e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.177 | 5.177 | 5.177 | 0.0 | 97.67 Neigh | 0.011318 | 0.011318 | 0.011318 | 0.0 | 0.21 Comm | 0.029409 | 0.029409 | 0.029409 | 0.0 | 0.55 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.01 Other | | 0.0824 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137037 ave 137037 max 137037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137037 Ave neighs/atom = 1181.35 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 : 1267752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267752 -13.777364 -13.777364 -0.36704975 0.2018557 -0.18116555 -1.1218394 -13.777364 0 1267800 -13.777364 -13.777364 -0.0038466317 -0.0062590459 0.015612205 -0.020893055 -13.777364 0 1267900 -13.777364 -13.777364 0.00014796729 -0.0019744908 0.0017382149 0.00068017778 -13.777364 0 1268000 -13.777364 -13.777364 -0.00060408123 -0.00091399549 -0.00052406634 -0.00037418187 -13.777364 0 1268100 -13.777364 -13.777364 -4.1713083e-06 1.604312e-05 -4.5678753e-05 1.7121709e-05 -13.777364 0 1268117 -13.777364 -13.777364 2.0013119e-06 1.5653965e-06 1.7477102e-06 2.6908292e-06 -13.777364 0 Loop time of 5.4327 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7773636548 -13.7773643291 -13.7773643291 Force two-norm initial, final = 0.00380686 1.33167e-08 Force max component initial, final = 0.00363378 8.71596e-09 Final line search alpha, max atom move = 0.5 4.35798e-09 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3183 | 5.3183 | 5.3183 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029444 | 0.029444 | 0.029444 | 0.0 | 0.54 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.00 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.01 Other | | 0.08446 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137027 ave 137027 max 137027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137027 Ave neighs/atom = 1181.27 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268117 -13.778731 -13.778731 -2.1723621 1.0933203 -1.1112568 -6.4991499 -13.778731 0 1268200 -13.778754 -13.778754 0.04311136 0.091981704 0.0028293975 0.034522978 -13.778754 0 1268300 -13.778755 -13.778755 0.021356983 0.0067508684 0.024934546 0.032385536 -13.778755 0 1268400 -13.778755 -13.778755 0.021899656 0.0528726 0.012256449 0.00056991786 -13.778755 0 1268500 -13.778755 -13.778755 0.0093127424 0.03240325 0.028670814 -0.033135837 -13.778755 0 1268600 -13.778755 -13.778755 -0.0041067341 -0.0022551417 -0.0029901712 -0.0070748893 -13.778755 0 1268700 -13.778755 -13.778755 -0.00071050216 -0.0011009521 -0.0015495568 0.00051900244 -13.778755 0 1268761 -13.778755 -13.778755 -0.00012832009 -0.0002308549 -0.00024598257 9.1877217e-05 -13.778755 0 Loop time of 9.61381 on 1 procs for 644 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7787313773 -13.7787545928 -13.7787545928 Force two-norm initial, final = 0.0220501 1.21406e-06 Force max component initial, final = 0.0210513 7.967e-07 Final line search alpha, max atom move = 1 7.967e-07 Iterations, force evaluations = 644 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3951 | 9.3951 | 9.3951 | 0.0 | 97.73 Neigh | 0.014525 | 0.014525 | 0.014525 | 0.0 | 0.15 Comm | 0.05314 | 0.05314 | 0.05314 | 0.0 | 0.55 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.01 Other | | 0.1502 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137098 ave 137098 max 137098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137098 Ave neighs/atom = 1181.88 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 : 1268761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268761 -13.781211 -13.781211 -3.9125566 1.9256235 -2.0524002 -11.610893 -13.781211 0 1268800 -13.781284 -13.781284 -0.27834183 -0.3502103 -0.32990381 -0.15491136 -13.781284 0 1268900 -13.781287 -13.781287 -0.0011742298 0.012971073 -0.025728194 0.0092344308 -13.781287 0 1269000 -13.781287 -13.781287 -0.012645904 -0.020328923 -0.0067703326 -0.010838457 -13.781287 0 1269100 -13.781287 -13.781287 -0.0031702122 -0.014345994 -0.0092385706 0.014073928 -13.781287 0 1269200 -13.781287 -13.781287 0.00010634005 0.00013398345 0.00013194397 5.3092747e-05 -13.781287 0 1269300 -13.781287 -13.781287 3.5264709e-05 -4.9109186e-05 0.00011478952 4.0113796e-05 -13.781287 0 1269400 -13.781287 -13.781287 7.9223405e-07 -5.6111812e-07 3.6549856e-06 -7.1716531e-07 -13.781287 0 1269500 -13.781287 -13.781287 4.0423066e-07 6.2201515e-07 3.79412e-08 5.5273562e-07 -13.781287 0 1269600 -13.781287 -13.781287 2.9930933e-09 9.7645965e-08 -1.7519896e-07 8.6532271e-08 -13.781287 0 1269700 -13.781287 -13.781287 -9.5671102e-08 -3.8251464e-08 -1.8278021e-07 -6.598163e-08 -13.781287 0 1269800 -13.781287 -13.781287 -6.3984303e-08 -3.4042763e-08 -2.8357822e-08 -1.2955233e-07 -13.781287 0 1269816 -13.781287 -13.781287 7.9064749e-09 1.6691377e-08 1.6414498e-08 -9.3864501e-09 -13.781287 0 Loop time of 15.7108 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7812112355 -13.7812871326 -13.7812871326 Force two-norm initial, final = 0.0394189 1.2453e-10 Force max component initial, final = 0.0376056 5.40511e-11 Final line search alpha, max atom move = 0.5 2.70255e-11 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.359 | 15.359 | 15.359 | 0.0 | 97.76 Neigh | 0.021952 | 0.021952 | 0.021952 | 0.0 | 0.14 Comm | 0.08543 | 0.08543 | 0.08543 | 0.0 | 0.54 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.00 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.01 Other | | 0.2426 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137114 ave 137114 max 137114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137114 Ave neighs/atom = 1182.02 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 : 1269816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269816 -13.784778 -13.784778 -5.5541494 2.6793024 -2.946916 -16.394835 -13.784778 0 1269900 -13.784931 -13.784931 -0.061017801 -0.11812515 -0.014619206 -0.050309045 -13.784931 0 1270000 -13.784931 -13.784931 -0.013599636 -0.04070358 0.016230102 -0.016325429 -13.784931 0 1270100 -13.784932 -13.784932 -0.062592277 -0.093144685 -0.074630732 -0.020001415 -13.784932 0 1270200 -13.784932 -13.784932 -0.016366724 -0.0010657576 -0.039118584 -0.0089158312 -13.784932 0 1270300 -13.784932 -13.784932 -0.0054185836 -0.010298165 0.00393255 -0.009890136 -13.784932 0 1270400 -13.784932 -13.784932 -0.0031102017 6.5256819e-05 -0.0070473591 -0.0023485028 -13.784932 0 1270500 -13.784932 -13.784932 -0.012767567 -0.0079166952 -0.014460305 -0.015925702 -13.784932 0 1270600 -13.784932 -13.784932 0.0042767432 0.0073004352 0.010085747 -0.004555953 -13.784932 0 1270700 -13.784932 -13.784932 0.0059852234 0.011134403 0.0080809443 -0.0012596767 -13.784932 0 1270800 -13.784932 -13.784932 0.0016659061 0.0022040691 0.0024936291 0.00030002001 -13.784932 0 1270900 -13.784932 -13.784932 2.9396937e-05 2.6249537e-05 3.76558e-05 2.4285476e-05 -13.784932 0 1271000 -13.784932 -13.784932 -3.2647921e-05 -8.5582252e-05 9.865869e-05 -0.0001110202 -13.784932 0 1271100 -13.784932 -13.784932 -8.3654686e-07 -1.3859847e-05 5.9710808e-06 5.3791259e-06 -13.784932 0 1271200 -13.784932 -13.784932 5.0231742e-08 2.2203643e-07 1.9717124e-07 -2.6851245e-07 -13.784932 0 1271230 -13.784932 -13.784932 1.3989846e-08 1.4850202e-08 1.3618264e-08 1.3501071e-08 -13.784932 0 Loop time of 21.0321 on 1 procs for 1414 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7847778996 -13.7849321663 -13.7849321663 Force two-norm initial, final = 0.0556655 3.06778e-10 Force max component initial, final = 0.0530922 6.89611e-11 Final line search alpha, max atom move = 0.5 3.44805e-11 Iterations, force evaluations = 1414 2825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.553 | 20.553 | 20.553 | 0.0 | 97.72 Neigh | 0.036395 | 0.036395 | 0.036395 | 0.0 | 0.17 Comm | 0.11448 | 0.11448 | 0.11448 | 0.0 | 0.54 Output | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.00 Modify | 0.0012639 | 0.0012639 | 0.0012639 | 0.0 | 0.01 Other | | 0.3264 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137034 ave 137034 max 137034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137034 Ave neighs/atom = 1181.33 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 : 1271230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271230 -13.789363 -13.789363 -7.0405109 3.3910909 -3.8521464 -20.660477 -13.789363 0 1271300 -13.789609 -13.789609 0.11791965 -0.76470819 0.59824989 0.52021726 -13.789609 0 1271400 -13.789612 -13.789612 0.1630339 -0.091484076 0.21188753 0.36869826 -13.789612 0 1271500 -13.789612 -13.789612 -0.19543386 -0.23192489 -0.35834256 0.0039658637 -13.789612 0 1271600 -13.789613 -13.789613 0.0050682477 0.061063381 0.26734261 -0.31320125 -13.789613 0 1271700 -13.789613 -13.789613 -0.010250852 -0.012930911 -0.013216902 -0.0046047422 -13.789613 0 1271800 -13.789613 -13.789613 0.0013700204 -0.0021448191 -0.0018597178 0.0081145981 -13.789613 0 1271900 -13.789613 -13.789613 0.00082669669 0.00089225787 0.00095028416 0.00063754804 -13.789613 0 1272000 -13.789613 -13.789613 2.8825929e-05 -1.9352488e-07 6.0061818e-05 2.6609494e-05 -13.789613 0 1272100 -13.789613 -13.789613 5.9787939e-05 2.2636978e-05 4.5481683e-06 0.00015217867 -13.789613 0 1272200 -13.789613 -13.789613 -3.3298031e-06 -5.1584285e-06 -1.8782437e-06 -2.9527371e-06 -13.789613 0 1272300 -13.789613 -13.789613 2.4997935e-10 7.9829121e-08 9.74525e-08 -1.7653168e-07 -13.789613 0 1272382 -13.789613 -13.789613 -1.9859336e-09 -1.1315985e-08 -7.6842091e-09 1.3042394e-08 -13.789613 0 Loop time of 17.2529 on 1 procs for 1152 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7893634793 -13.7896128592 -13.7896128592 Force two-norm initial, final = 0.0702287 9.6087e-11 Force max component initial, final = 0.0668918 4.22281e-11 Final line search alpha, max atom move = 0.5 2.11141e-11 Iterations, force evaluations = 1152 2301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.851 | 16.851 | 16.851 | 0.0 | 97.67 Neigh | 0.038914 | 0.038914 | 0.038914 | 0.0 | 0.23 Comm | 0.095159 | 0.095159 | 0.095159 | 0.0 | 0.55 Output | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.00 Modify | 0.0011017 | 0.0011017 | 0.0011017 | 0.0 | 0.01 Other | | 0.2665 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137018 ave 137018 max 137018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137018 Ave neighs/atom = 1181.19 Neighbor list builds = 21 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 : 1272382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272382 -13.79482 -13.79482 -8.2196818 4.1169599 -4.7578842 -24.018121 -13.79482 0 1272400 -13.795116 -13.795116 0.38962887 0.54592468 0.38500788 0.23795404 -13.795116 0 1272500 -13.795161 -13.795161 0.033584744 -0.12757048 -0.037741572 0.26606629 -13.795161 0 1272600 -13.795162 -13.795162 0.06084278 0.18208371 0.10517232 -0.10472769 -13.795162 0 1272700 -13.795163 -13.795163 -0.081165601 -0.1610742 -0.16256272 0.080140115 -13.795163 0 1272800 -13.795164 -13.795164 0.0046880095 0.0026510994 0.0067613199 0.0046516091 -13.795164 0 1272900 -13.795164 -13.795164 0.00075501629 0.00049271852 0.0013355937 0.0004367366 -13.795164 0 1273000 -13.795164 -13.795164 1.1925047e-05 3.1957543e-05 9.4087563e-06 -5.5911576e-06 -13.795164 0 1273100 -13.795164 -13.795164 -5.6281244e-06 1.9722395e-07 -7.517327e-06 -9.5642702e-06 -13.795164 0 1273200 -13.795164 -13.795164 -5.171937e-06 -1.1222097e-05 -7.44188e-07 -3.5495265e-06 -13.795164 0 1273300 -13.795164 -13.795164 -8.0588176e-08 1.3033917e-09 -1.8370005e-07 -5.9367871e-08 -13.795164 0 1273400 -13.795164 -13.795164 -9.2337285e-09 -1.422497e-08 3.5999992e-09 -1.7076215e-08 -13.795164 0 1273443 -13.795164 -13.795164 -4.5956389e-11 -6.4707299e-10 2.7158511e-11 4.8204531e-10 -13.795164 0 Loop time of 15.8538 on 1 procs for 1061 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.794819887 -13.7951636334 -13.7951636334 Force two-norm initial, final = 0.0818952 2.21669e-11 Force max component initial, final = 0.0777423 4.56199e-12 Final line search alpha, max atom move = 0.5 2.28099e-12 Iterations, force evaluations = 1061 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.458 | 15.458 | 15.458 | 0.0 | 97.50 Neigh | 0.058843 | 0.058843 | 0.058843 | 0.0 | 0.37 Comm | 0.08935 | 0.08935 | 0.08935 | 0.0 | 0.56 Output | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.00 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.01 Other | | 0.2466 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137130 ave 137130 max 137130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137130 Ave neighs/atom = 1182.16 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 : 1273443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273443 -13.800853 -13.800853 -8.8698661 4.7982612 -5.5506514 -25.857208 -13.800853 0 1273500 -13.801246 -13.801246 -2.2290396 -1.6674039 -0.95713723 -4.0625777 -13.801246 0 1273600 -13.801261 -13.801261 -0.00054609653 0.030069018 0.031004354 -0.062711661 -13.801261 0 1273700 -13.801261 -13.801261 -0.011167416 -0.00902768 -0.021364532 -0.0031100369 -13.801261 0 1273800 -13.801261 -13.801261 -1.0002094e-05 0.00025304296 -0.0013809057 0.0010978565 -13.801261 0 1273900 -13.801261 -13.801261 0.00022416094 0.0013141844 -0.0010698361 0.00042813448 -13.801261 0 1274000 -13.801261 -13.801261 -0.00034934352 -0.00019538393 -0.00061325955 -0.00023938708 -13.801261 0 1274100 -13.801261 -13.801261 -5.1411792e-06 3.8177594e-06 -3.4943304e-05 1.5702008e-05 -13.801261 0 1274153 -13.801261 -13.801261 -1.1163477e-06 -2.0123143e-06 -2.1594362e-06 8.2270728e-07 -13.801261 0 Loop time of 10.65 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8008530825 -13.8012607782 -13.8012607782 Force two-norm initial, final = 0.0886438 1.2117e-08 Force max component initial, final = 0.0836696 6.98583e-09 Final line search alpha, max atom move = 0.5 3.49291e-09 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.368 | 10.368 | 10.368 | 0.0 | 97.35 Neigh | 0.055189 | 0.055189 | 0.055189 | 0.0 | 0.52 Comm | 0.060788 | 0.060788 | 0.060788 | 0.0 | 0.57 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.00 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.01 Other | | 0.1656 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137202 ave 137202 max 137202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137202 Ave neighs/atom = 1182.78 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274153 -13.80693 -13.80693 -8.7288719 5.4085283 -6.1677895 -25.427354 -13.80693 0 1274200 -13.807312 -13.807312 0.53631849 1.5971759 -0.33453975 0.34631926 -13.807312 0 1274300 -13.80733 -13.80733 0.059471547 0.47877249 -0.16174647 -0.13861138 -13.80733 0 1274400 -13.807331 -13.807331 -0.0057949077 -0.039533832 0.05404222 -0.03189311 -13.807331 0 1274500 -13.807331 -13.807331 -0.023068918 0.0075275172 -0.080596629 0.0038623574 -13.807331 0 1274600 -13.807331 -13.807331 -0.012667511 -0.0058514264 -0.0073196785 -0.024831429 -13.807331 0 1274700 -13.807331 -13.807331 0.0092978305 0.0074734797 0.0091461642 0.011273848 -13.807331 0 1274800 -13.807331 -13.807331 -0.0027135145 -0.003446844 -0.0037619724 -0.00093172717 -13.807331 0 1274900 -13.807331 -13.807331 -0.00022416468 -0.00079822029 0.0023266342 -0.0022009079 -13.807331 0 1275000 -13.807331 -13.807331 8.077564e-06 0.00051212413 -0.00034714266 -0.00014074879 -13.807331 0 1275100 -13.807331 -13.807331 -8.5883973e-08 -9.2894704e-06 -1.9506925e-06 1.0982511e-05 -13.807331 0 1275200 -13.807331 -13.807331 8.1094465e-08 5.6049606e-07 6.8670066e-07 -1.0039133e-06 -13.807331 0 1275210 -13.807331 -13.807331 -5.7678614e-10 -1.7753357e-08 7.3494576e-09 8.6735411e-09 -13.807331 0 Loop time of 15.8282 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8069299395 -13.8073308558 -13.8073308558 Force two-norm initial, final = 0.0880832 3.49097e-09 Force max component initial, final = 0.0822521 7.23976e-10 Final line search alpha, max atom move = 0.5 3.61988e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.432 | 15.432 | 15.432 | 0.0 | 97.50 Neigh | 0.059358 | 0.059358 | 0.059358 | 0.0 | 0.38 Comm | 0.088512 | 0.088512 | 0.088512 | 0.0 | 0.56 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.01 Other | | 0.2469 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137317 ave 137317 max 137317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137317 Ave neighs/atom = 1183.77 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 : 1275210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275210 -13.812186 -13.812186 -7.3783699 5.9097645 -6.4841275 -21.560747 -13.812186 0 1275300 -13.812476 -13.812476 -0.20059154 -0.13966189 -0.48681483 0.024702085 -13.812476 0 1275400 -13.812477 -13.812477 0.024588117 0.013622311 0.017914983 0.042227056 -13.812477 0 1275500 -13.812477 -13.812477 -0.035255596 -0.047387729 -0.034497559 -0.023881501 -13.812477 0 1275600 -13.812477 -13.812477 3.4477708e-05 -0.0045247158 0.0085428903 -0.0039147413 -13.812477 0 1275700 -13.812477 -13.812477 -0.0044847793 -0.0047542734 -0.00035728348 -0.0083427809 -13.812477 0 1275800 -13.812477 -13.812477 -0.001032962 -0.0011757543 -0.0012884888 -0.00063464283 -13.812477 0 1275900 -13.812477 -13.812477 -0.0014281287 -0.00030332841 -0.0011758571 -0.0028052006 -13.812477 0 1276000 -13.812477 -13.812477 -0.00011852944 -0.0004907627 -0.00016085208 0.00029602645 -13.812477 0 1276100 -13.812477 -13.812477 0.0004356091 0.00030064768 0.00011606886 0.00089011075 -13.812477 0 1276200 -13.812477 -13.812477 0.00021587584 6.2174057e-05 5.5452304e-05 0.00053000116 -13.812477 0 1276300 -13.812477 -13.812477 3.9718667e-05 4.30057e-05 -0.00010809862 0.00018424892 -13.812477 0 1276400 -13.812477 -13.812477 1.0803717e-05 -3.4060647e-05 8.3463287e-05 -1.6991489e-05 -13.812477 0 1276499 -13.812477 -13.812477 -7.4028731e-09 -3.7085506e-07 -5.2390297e-07 8.7254942e-07 -13.812477 0 Loop time of 19.2892 on 1 procs for 1289 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8121862599 -13.8124773159 -13.8124773159 Force two-norm initial, final = 0.0766659 4.17623e-08 Force max component initial, final = 0.0697228 7.9597e-09 Final line search alpha, max atom move = 0.5 3.97985e-09 Iterations, force evaluations = 1289 2577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.839 | 18.839 | 18.839 | 0.0 | 97.67 Neigh | 0.040437 | 0.040437 | 0.040437 | 0.0 | 0.21 Comm | 0.10622 | 0.10622 | 0.10622 | 0.0 | 0.55 Output | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.00 Modify | 0.001152 | 0.001152 | 0.001152 | 0.0 | 0.01 Other | | 0.3016 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137342 ave 137342 max 137342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137342 Ave neighs/atom = 1183.98 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 : 1276499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276499 -13.815426 -13.815426 -4.4215099 6.1867205 -6.2919018 -13.159348 -13.815426 0 1276500 -13.815433 -13.815433 2.642389 5.3119469 1.2275763 1.3876437 -13.815433 0 1276600 -13.815534 -13.815534 -0.020944825 -0.041064945 0.023469585 -0.045239116 -13.815534 0 1276700 -13.815535 -13.815535 0.0079426282 0.0044850323 0.0027780553 0.016564797 -13.815535 0 1276800 -13.815535 -13.815535 -0.0026882492 0.0080770163 -0.0042239822 -0.011917782 -13.815535 0 1276900 -13.815535 -13.815535 -0.0059418914 -0.0096028415 0.0018167367 -0.01003957 -13.815535 0 1277000 -13.815535 -13.815535 0.00053685106 0.0052157318 -0.0012403098 -0.0023648688 -13.815535 0 1277100 -13.815535 -13.815535 0.0021677418 0.0014572977 0.0029936883 0.0020522396 -13.815535 0 1277111 -13.815535 -13.815535 0.0008951173 0.003172733 0.00015423577 -0.00064161685 -13.815535 0 Loop time of 9.16877 on 1 procs for 612 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.815426336 -13.8155350089 -13.8155350089 Force two-norm initial, final = 0.0519904 1.07877e-05 Force max component initial, final = 0.0425437 1.02539e-05 Final line search alpha, max atom move = 1 1.02539e-05 Iterations, force evaluations = 612 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9364 | 8.9364 | 8.9364 | 0.0 | 97.47 Neigh | 0.037009 | 0.037009 | 0.037009 | 0.0 | 0.40 Comm | 0.051475 | 0.051475 | 0.051475 | 0.0 | 0.56 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.01 Other | | 0.1431 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137318 ave 137318 max 137318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137318 Ave neighs/atom = 1183.78 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 : 1277111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277111 -13.815411 -13.815411 0.30351154 6.120433 -5.4553912 0.24549281 -13.815411 0 1277200 -13.815413 -13.815413 -3.2519319e-05 -2.6736291e-05 -4.1660707e-05 -2.9160959e-05 -13.815413 0 1277227 -13.815413 -13.815413 -8.2086877e-05 -0.00019225865 3.0474858e-05 -8.4476834e-05 -13.815413 0 Loop time of 1.74959 on 1 procs for 116 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8154108643 -13.8154133611 -13.8154133611 Force two-norm initial, final = 0.026515 1.07425e-06 Force max component initial, final = 0.0197842 6.21395e-07 Final line search alpha, max atom move = 0.5 3.10698e-07 Iterations, force evaluations = 116 232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7131 | 1.7131 | 1.7131 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093989 | 0.0093989 | 0.0093989 | 0.0 | 0.54 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Other | | 0.02699 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137318 ave 137318 max 137318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137318 Ave neighs/atom = 1183.78 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277227 -13.811513 -13.811513 5.9496522 5.3624488 -4.0726972 16.559205 -13.811513 0 1277300 -13.811665 -13.811665 0.076455566 -0.021029592 0.11003806 0.14035823 -13.811665 0 1277400 -13.811667 -13.811667 0.12959032 0.34819373 0.23685651 -0.19627928 -13.811667 0 1277500 -13.811668 -13.811668 0.03315959 0.042687682 0.044664838 0.01212625 -13.811668 0 1277600 -13.811668 -13.811668 -0.10664358 -0.16669214 -0.096915341 -0.056323272 -13.811668 0 1277700 -13.811668 -13.811668 -0.00057324834 0.0049982801 9.7735037e-05 -0.0068157602 -13.811668 0 1277800 -13.811668 -13.811668 0.0007119275 0.0011113619 0.0006831242 0.00034129639 -13.811668 0 1277900 -13.811668 -13.811668 0.00027155066 6.4663829e-05 -8.5673352e-06 0.0007585555 -13.811668 0 1277931 -13.811668 -13.811668 -1.5307729e-06 -3.7143341e-05 2.8368547e-05 4.1824752e-06 -13.811668 0 Loop time of 10.5167 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8115128179 -13.8116682325 -13.8116682325 Force two-norm initial, final = 0.0588886 2.93476e-07 Force max component initial, final = 0.0535279 1.20083e-07 Final line search alpha, max atom move = 0.5 6.00416e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.262 | 10.262 | 10.262 | 0.0 | 97.58 Neigh | 0.032593 | 0.032593 | 0.032593 | 0.0 | 0.31 Comm | 0.058058 | 0.058058 | 0.058058 | 0.0 | 0.55 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.00 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.01 Other | | 0.1626 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137342 ave 137342 max 137342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137342 Ave neighs/atom = 1183.98 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 : 1277931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277931 -13.804264 -13.804264 11.281815 4.0096464 -2.3809072 32.216705 -13.804264 0 1278000 -13.804804 -13.804804 -0.35522413 -1.057294 0.18855041 -0.19692883 -13.804804 0 1278100 -13.804814 -13.804814 -0.12550442 0.042650522 -0.075314788 -0.34384901 -13.804814 0 1278200 -13.804814 -13.804814 0.0096719926 -0.014256113 0.00021783382 0.043054257 -13.804814 0 1278300 -13.804814 -13.804814 0.019253394 -0.052667998 0.1669972 -0.056569019 -13.804814 0 1278400 -13.804814 -13.804814 0.0019072831 0.013265238 -0.0034896916 -0.0040536968 -13.804814 0 1278500 -13.804814 -13.804814 -0.00092244493 -0.0010388279 -0.00090103669 -0.00082747018 -13.804814 0 1278600 -13.804814 -13.804814 -1.8635441e-06 -1.3965651e-05 -6.1283075e-06 1.4503326e-05 -13.804814 0 1278642 -13.804814 -13.804814 2.1038252e-07 2.3299059e-06 3.1067932e-06 -4.8055516e-06 -13.804814 0 Loop time of 10.5956 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8042641674 -13.8048138915 -13.8048138915 Force two-norm initial, final = 0.107499 3.19546e-08 Force max component initial, final = 0.10416 1.55356e-08 Final line search alpha, max atom move = 0.5 7.76782e-09 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.321 | 10.321 | 10.321 | 0.0 | 97.41 Neigh | 0.051253 | 0.051253 | 0.051253 | 0.0 | 0.48 Comm | 0.059354 | 0.059354 | 0.059354 | 0.0 | 0.56 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.01 Other | | 0.1632 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137374 ave 137374 max 137374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137374 Ave neighs/atom = 1184.26 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 : 1278642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278642 -13.795058 -13.795058 14.926389 2.2776323 -0.90821907 43.409753 -13.795058 0 1278700 -13.795981 -13.795981 0.71054683 -4.0969573 3.3401541 2.8884437 -13.795981 0 1278800 -13.796006 -13.796006 -0.080754955 -0.041236611 -0.16310139 -0.037926859 -13.796006 0 1278900 -13.796006 -13.796006 -0.0027266397 -0.022374387 0.027170438 -0.01297597 -13.796006 0 1279000 -13.796006 -13.796006 -0.0002467949 -0.00056488871 -0.0035968612 0.0034213653 -13.796006 0 1279100 -13.796006 -13.796006 -6.8003633e-05 -0.00041437844 3.8597885e-05 0.00017176965 -13.796006 0 1279200 -13.796006 -13.796006 -0.00017498247 -0.00016703066 -0.00024943571 -0.00010848105 -13.796006 0 1279300 -13.796006 -13.796006 -4.8808055e-05 5.0210289e-06 -6.989143e-05 -8.1553764e-05 -13.796006 0 1279378 -13.796006 -13.796006 6.9240071e-08 -7.8936012e-08 2.8335839e-07 3.2978375e-09 -13.796006 0 Loop time of 10.9596 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7950578754 -13.7960061091 -13.7960061091 Force two-norm initial, final = 0.143622 1.21523e-08 Force max component initial, final = 0.140397 1.98956e-09 Final line search alpha, max atom move = 0.5 9.94779e-10 Iterations, force evaluations = 736 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.666 | 10.666 | 10.666 | 0.0 | 97.32 Neigh | 0.061975 | 0.061975 | 0.061975 | 0.0 | 0.57 Comm | 0.062124 | 0.062124 | 0.062124 | 0.0 | 0.57 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.01 Other | | 0.169 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137334 ave 137334 max 137334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137334 Ave neighs/atom = 1183.91 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 : 1279378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279378 -13.785294 -13.785294 16.558862 0.56383794 0.13633739 48.97641 -13.785294 0 1279400 -13.786349 -13.786349 0.50853362 -3.2984208 -3.9606075 8.7846292 -13.786349 0 1279500 -13.78645 -13.78645 -0.15977148 0.35967852 -0.22239466 -0.6165983 -13.78645 0 1279600 -13.786452 -13.786452 0.083769886 0.047983078 0.09072305 0.11260353 -13.786452 0 1279700 -13.786452 -13.786452 -0.085698154 -0.074793035 -0.1318978 -0.050403629 -13.786452 0 1279800 -13.786453 -13.786453 0.031225891 0.017606065 0.15007673 -0.074005124 -13.786453 0 1279900 -13.786453 -13.786453 0.0018503999 0.00081712224 0.0046559934 7.808415e-05 -13.786453 0 1280000 -13.786453 -13.786453 0.0010147217 0.0047095872 -0.0013175555 -0.00034786662 -13.786453 0 1280100 -13.786453 -13.786453 3.9282036e-06 -8.867718e-06 -1.0629672e-05 3.1282001e-05 -13.786453 0 1280200 -13.786453 -13.786453 7.9514554e-06 8.5333508e-06 3.5876633e-05 -2.0555618e-05 -13.786453 0 1280300 -13.786453 -13.786453 1.4913171e-05 -1.816785e-05 -3.1261464e-05 9.4168827e-05 -13.786453 0 1280400 -13.786453 -13.786453 2.0274712e-06 9.1811215e-06 6.0948547e-06 -9.1935626e-06 -13.786453 0 1280447 -13.786453 -13.786453 -1.1415453e-07 -6.7268072e-08 5.7471792e-07 -8.4991345e-07 -13.786453 0 Loop time of 15.9681 on 1 procs for 1069 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7852936221 -13.7864532407 -13.7864532407 Force two-norm initial, final = 0.161778 1.99011e-08 Force max component initial, final = 0.158473 3.51365e-09 Final line search alpha, max atom move = 0.5 1.75682e-09 Iterations, force evaluations = 1069 2135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.57 | 15.57 | 15.57 | 0.0 | 97.51 Neigh | 0.058343 | 0.058343 | 0.058343 | 0.0 | 0.37 Comm | 0.090006 | 0.090006 | 0.090006 | 0.0 | 0.56 Output | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.00 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.01 Other | | 0.2484 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137190 ave 137190 max 137190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137190 Ave neighs/atom = 1182.67 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 : 1280447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280447 -13.775898 -13.775898 16.464957 -0.90237756 0.73356876 49.563679 -13.775898 0 1280500 -13.777027 -13.777027 -1.6414311 0.33624747 -1.5698403 -3.6907006 -13.777027 0 1280600 -13.777058 -13.777058 -0.010961146 -0.017255775 0.038200895 -0.053828557 -13.777058 0 1280700 -13.777059 -13.777059 -0.041046238 0.0036825662 -0.017780317 -0.10904096 -13.777059 0 1280800 -13.777059 -13.777059 -0.001030636 0.014555632 -0.011883059 -0.0057644811 -13.777059 0 1280900 -13.777059 -13.777059 0.0017639733 0.0025481297 0.0022110439 0.00053274643 -13.777059 0 1281000 -13.777059 -13.777059 -0.00031216806 -0.00015947175 -0.00021723802 -0.0005597944 -13.777059 0 1281100 -13.777059 -13.777059 5.1174072e-07 -1.7322996e-06 -8.6117374e-07 4.1286955e-06 -13.777059 0 1281158 -13.777059 -13.777059 -3.9932143e-10 -8.1063252e-08 4.3979039e-08 3.5886249e-08 -13.777059 0 Loop time of 10.64 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7758977903 -13.7770586347 -13.7770586347 Force two-norm initial, final = 0.163742 6.56368e-10 Force max component initial, final = 0.160458 2.62606e-10 Final line search alpha, max atom move = 0.5 1.31303e-10 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.347 | 10.347 | 10.347 | 0.0 | 97.25 Neigh | 0.06631 | 0.06631 | 0.06631 | 0.0 | 0.62 Comm | 0.0611 | 0.0611 | 0.0611 | 0.0 | 0.57 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.01 Other | | 0.1648 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137088 ave 137088 max 137088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137088 Ave neighs/atom = 1181.79 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 : 1281158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281158 -13.767346 -13.767346 15.328844 -1.853581 0.99130358 46.848809 -13.767346 0 1281200 -13.768312 -13.768312 1.2842537 2.2069638 -1.1118081 2.7576054 -13.768312 0 1281300 -13.768362 -13.768362 0.61714554 0.2833844 0.54874758 1.0193047 -13.768362 0 1281400 -13.768366 -13.768366 0.23044668 0.43997265 -0.15644796 0.40781534 -13.768366 0 1281500 -13.768369 -13.768369 0.048993648 -0.099046084 0.054341809 0.19168522 -13.768369 0 1281600 -13.768371 -13.768371 -0.024834495 -0.021507394 -0.062055179 0.0090590885 -13.768371 0 1281700 -13.768371 -13.768371 0.0025707155 0.0013651054 0.0030026704 0.0033443705 -13.768371 0 1281800 -13.768371 -13.768371 -0.00040932596 0.00016595916 9.755398e-05 -0.001491491 -13.768371 0 1281802 -13.768371 -13.768371 0.00028262784 -0.00018157291 0.00040681757 0.00062263885 -13.768371 0 Loop time of 9.66735 on 1 procs for 644 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7673456177 -13.768371403 -13.768371403 Force two-norm initial, final = 0.154877 2.61713e-06 Force max component initial, final = 0.15175 2.01675e-06 Final line search alpha, max atom move = 1 2.01675e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4028 | 9.4028 | 9.4028 | 0.0 | 97.26 Neigh | 0.05871 | 0.05871 | 0.05871 | 0.0 | 0.61 Comm | 0.054851 | 0.054851 | 0.054851 | 0.0 | 0.57 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.01 Other | | 0.1501 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137053 ave 137053 max 137053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137053 Ave neighs/atom = 1181.49 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 : 1281802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281802 -13.771084 -13.771084 -4.3524292 -0.98620899 1.274826 -13.345905 -13.771084 0 1281900 -13.771182 -13.771182 -0.071591377 -0.017902958 -0.14368573 -0.053185443 -13.771182 0 1282000 -13.771182 -13.771182 -0.021064399 -0.053427336 -0.047747897 0.037982036 -13.771182 0 1282100 -13.771182 -13.771182 -0.10856207 -0.11149849 -0.0168259 -0.19736181 -13.771182 0 1282200 -13.771183 -13.771183 0.015076914 0.016110122 -0.0092451419 0.038365761 -13.771183 0 1282300 -13.771183 -13.771183 -6.1551981e-06 0.011569805 -0.018048581 0.0064603103 -13.771183 0 1282400 -13.771183 -13.771183 -0.0038584438 0.0049666398 -0.018402345 0.0018603742 -13.771183 0 1282500 -13.771183 -13.771183 0.00058047626 -0.00023765017 0.0026868335 -0.00070775452 -13.771183 0 1282600 -13.771183 -13.771183 0.0012969046 0.0010402184 0.0018308391 0.0010196563 -13.771183 0 1282700 -13.771183 -13.771183 -0.0018211062 -0.0036777184 -0.00046672494 -0.0013188753 -13.771183 0 1282800 -13.771183 -13.771183 0.00010245262 0.00010163256 0.0002910157 -8.5290392e-05 -13.771183 0 1282865 -13.771183 -13.771183 -5.8911124e-06 -6.4298483e-06 -5.8586546e-06 -5.3848344e-06 -13.771183 0 Loop time of 15.8364 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7710837675 -13.7711828583 -13.7711828583 Force two-norm initial, final = 0.0443886 1.87923e-07 Force max component initial, final = 0.0432519 4.43157e-08 Final line search alpha, max atom move = 0.5 2.21578e-08 Iterations, force evaluations = 1063 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.476 | 15.476 | 15.476 | 0.0 | 97.72 Neigh | 0.025434 | 0.025434 | 0.025434 | 0.0 | 0.16 Comm | 0.087469 | 0.087469 | 0.087469 | 0.0 | 0.55 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.00 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.01 Other | | 0.2462 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137053 ave 137053 max 137053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137053 Ave neighs/atom = 1181.49 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 : 1282865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282865 -13.762689 -13.762689 13.538087 -2.5055876 1.4106287 41.709221 -13.762689 0 1282900 -13.763453 -13.763453 0.042926126 -1.1667012 2.3524492 -1.0569696 -13.763453 0 1283000 -13.7635 -13.7635 0.82749641 1.6844338 -0.52552202 1.3235774 -13.7635 0 1283100 -13.763504 -13.763504 -0.010758008 -0.095248518 -0.069235685 0.13221018 -13.763504 0 1283200 -13.763504 -13.763504 0.0038677317 0.007284872 -0.019699599 0.024017922 -13.763504 0 1283300 -13.763504 -13.763504 -0.00030211608 -0.0002396816 -0.00049323307 -0.00017343357 -13.763504 0 1283400 -13.763504 -13.763504 -0.00030652044 -0.00048631709 0.0004904422 -0.00092368645 -13.763504 0 1283500 -13.763504 -13.763504 3.7498205e-05 2.8037241e-05 4.5200207e-05 3.9257169e-05 -13.763504 0 1283591 -13.763504 -13.763504 -3.9058072e-07 6.2065439e-07 3.185773e-06 -4.9781696e-06 -13.763504 0 Loop time of 10.8338 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.7626886344 -13.7635042033 -13.7635042033 Force two-norm initial, final = 0.138065 5.34866e-08 Force max component initial, final = 0.13515 1.61303e-08 Final line search alpha, max atom move = 0.5 8.06514e-09 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.552 | 10.552 | 10.552 | 0.0 | 97.40 Neigh | 0.051183 | 0.051183 | 0.051183 | 0.0 | 0.47 Comm | 0.0614 | 0.0614 | 0.0614 | 0.0 | 0.57 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.01 Other | | 0.1678 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136975 ave 136975 max 136975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136975 Ave neighs/atom = 1180.82 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 : 1283591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283591 -13.756261 -13.756261 11.698817 -2.6318341 1.2933356 36.43495 -13.756261 0 1283600 -13.756685 -13.756685 3.940787 6.8182318 6.0831853 -1.0790563 -13.756685 0 1283700 -13.756879 -13.756879 -0.036112944 -0.039539576 -0.17132274 0.10252348 -13.756879 0 1283800 -13.756882 -13.756882 -0.044609659 0.00069061463 -0.040308637 -0.094210954 -13.756882 0 1283900 -13.756883 -13.756883 0.27274164 0.33509937 0.20675268 0.27637286 -13.756883 0 1284000 -13.756884 -13.756884 -0.0035377041 0.0060422984 -0.024165708 0.007510297 -13.756884 0 1284100 -13.756884 -13.756884 -0.0013579268 -0.0020330293 -0.0019005039 -0.0001402472 -13.756884 0 1284200 -13.756884 -13.756884 -0.00081285018 -0.0012941982 6.9918811e-05 -0.0012142711 -13.756884 0 1284264 -13.756884 -13.756884 -5.3207189e-05 3.6837784e-06 -0.00010171404 -6.1591306e-05 -13.756884 0 Loop time of 10.0677 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 = -13.7562611536 -13.756884037 -13.756884037 Force two-norm initial, final = 0.120704 4.60119e-07 Force max component initial, final = 0.118116 3.29863e-07 Final line search alpha, max atom move = 1 3.29863e-07 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8154 | 9.8154 | 9.8154 | 0.0 | 97.49 Neigh | 0.040302 | 0.040302 | 0.040302 | 0.0 | 0.40 Comm | 0.055741 | 0.055741 | 0.055741 | 0.0 | 0.55 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.01 Other | | 0.1554 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136951 ave 136951 max 136951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136951 Ave neighs/atom = 1180.61 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 : 1284264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284264 -13.750929 -13.750929 9.7512455 -2.479262 1.1264523 30.606546 -13.750929 0 1284300 -13.751342 -13.751342 3.1211374 7.9508667 -0.2127316 1.6252772 -13.751342 0 1284400 -13.751371 -13.751371 0.067704999 0.048866495 0.033452917 0.12079558 -13.751371 0 1284500 -13.751371 -13.751371 -0.0066857388 -0.032582518 -0.046030665 0.058555967 -13.751371 0 1284600 -13.751371 -13.751371 -0.0016741318 -0.005341635 -0.022032691 0.022351931 -13.751371 0 1284700 -13.751371 -13.751371 0.00078813196 0.0055386438 -0.00036991331 -0.0028043346 -13.751371 0 1284800 -13.751371 -13.751371 -9.1343547e-06 0.00020590066 -0.0002026136 -3.0690127e-05 -13.751371 0 1284900 -13.751371 -13.751371 -0.00040421508 -0.00038515994 -0.0019236334 0.0010961481 -13.751371 0 1285000 -13.751371 -13.751371 6.9616931e-05 0.00039611265 -0.00025045355 6.3191695e-05 -13.751371 0 1285100 -13.751371 -13.751371 5.9185662e-05 7.6051473e-05 5.881502e-05 4.2690493e-05 -13.751371 0 1285200 -13.751371 -13.751371 5.7758589e-06 1.8793956e-05 -8.5562145e-06 7.0898351e-06 -13.751371 0 1285300 -13.751371 -13.751371 -4.5229338e-06 -7.1455234e-06 -1.9871979e-06 -4.4360803e-06 -13.751371 0 1285336 -13.751371 -13.751371 -8.6158943e-09 2.9112315e-07 -9.4685236e-08 -2.222856e-07 -13.751371 0 Loop time of 15.9312 on 1 procs for 1072 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7509289568 -13.7513712111 -13.7513712111 Force two-norm initial, final = 0.101466 2.76279e-09 Force max component initial, final = 0.0992631 9.44558e-10 Final line search alpha, max atom move = 0.5 4.72279e-10 Iterations, force evaluations = 1072 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.554 | 15.554 | 15.554 | 0.0 | 97.63 Neigh | 0.040739 | 0.040739 | 0.040739 | 0.0 | 0.26 Comm | 0.087517 | 0.087517 | 0.087517 | 0.0 | 0.55 Output | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.00 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.01 Other | | 0.2472 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136911 ave 136911 max 136911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136911 Ave neighs/atom = 1180.27 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 : 1285336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285336 -13.746672 -13.746672 7.7771096 -2.1678996 0.91970749 24.579521 -13.746672 0 1285400 -13.746938 -13.746938 0.80666058 2.1565555 0.037086588 0.2263397 -13.746938 0 1285500 -13.746952 -13.746952 -0.35436083 -0.20982906 -1.1097784 0.25652492 -13.746952 0 1285600 -13.746957 -13.746957 0.19654636 -0.078205089 0.38140653 0.28643765 -13.746957 0 1285700 -13.74696 -13.74696 0.13657745 -0.62447019 -0.076233485 1.110436 -13.74696 0 1285800 -13.74696 -13.74696 0.005273062 -0.0053786887 0.0034779728 0.017719902 -13.74696 0 1285900 -13.74696 -13.74696 0.0061614946 0.017116483 0.012720828 -0.011352828 -13.74696 0 1286000 -13.74696 -13.74696 0.0059934824 0.00188506 -0.0024165792 0.018511966 -13.74696 0 1286100 -13.74696 -13.74696 9.0712376e-05 8.4533885e-05 8.3437192e-05 0.00010416605 -13.74696 0 1286200 -13.74696 -13.74696 -6.8382477e-05 -0.00014199159 -0.00016295447 9.9798627e-05 -13.74696 0 1286300 -13.74696 -13.74696 -2.1846641e-09 3.5847781e-08 2.629253e-08 -6.8694303e-08 -13.74696 0 1286400 -13.74696 -13.74696 3.5945644e-08 3.3672658e-08 3.3616567e-08 4.0547707e-08 -13.74696 0 1286500 -13.74696 -13.74696 3.6268653e-10 -7.0777874e-11 2.4843317e-10 9.1040431e-10 -13.74696 0 Loop time of 17.2739 on 1 procs for 1164 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7466718148 -13.7469602515 -13.7469602515 Force two-norm initial, final = 0.0815394 3.52647e-12 Force max component initial, final = 0.0797455 2.9537e-12 Final line search alpha, max atom move = 1 2.9537e-12 Iterations, force evaluations = 1164 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.87 | 16.87 | 16.87 | 0.0 | 97.66 Neigh | 0.040384 | 0.040384 | 0.040384 | 0.0 | 0.23 Comm | 0.094776 | 0.094776 | 0.094776 | 0.0 | 0.55 Output | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.00 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.01 Other | | 0.2669 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136895 ave 136895 max 136895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136895 Ave neighs/atom = 1180.13 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 : 1286500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286500 -13.743456 -13.743456 5.829274 -1.7689298 0.68660757 18.570144 -13.743456 0 1286600 -13.743623 -13.743623 -0.022365908 -0.34806577 -0.19198658 0.47295463 -13.743623 0 1286700 -13.743623 -13.743623 0.014673193 0.079988725 -0.037972044 0.0020028993 -13.743623 0 1286800 -13.743623 -13.743623 -0.0049332909 0.002546488 -0.0026302627 -0.014716098 -13.743623 0 1286900 -13.743623 -13.743623 -6.5738452e-05 -0.00033183993 -6.1348198e-06 0.0001407594 -13.743623 0 1287000 -13.743623 -13.743623 -4.1731597e-06 -9.3578287e-06 2.1581392e-05 -2.4743043e-05 -13.743623 0 1287080 -13.743623 -13.743623 2.7560558e-05 2.9189274e-05 2.5915892e-05 2.7576508e-05 -13.743623 0 Loop time of 8.63003 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7434560417 -13.7436232383 -13.7436232383 Force two-norm initial, final = 0.0616478 1.68907e-07 Force max component initial, final = 0.0602669 9.47538e-08 Final line search alpha, max atom move = 1 9.47538e-08 Iterations, force evaluations = 580 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4074 | 8.4074 | 8.4074 | 0.0 | 97.42 Neigh | 0.040099 | 0.040099 | 0.040099 | 0.0 | 0.46 Comm | 0.048424 | 0.048424 | 0.048424 | 0.0 | 0.56 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.01 Other | | 0.1334 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136703 ave 136703 max 136703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136703 Ave neighs/atom = 1178.47 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 : 1287080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287080 -13.741246 -13.741246 3.9836148 -1.2581293 0.465446 12.743528 -13.741246 0 1287100 -13.741317 -13.741317 0.84077777 -0.75091294 5.6508742 -2.377628 -13.741317 0 1287200 -13.741325 -13.741325 -0.10378288 0.044792273 -0.17781573 -0.17832518 -13.741325 0 1287300 -13.741326 -13.741326 -0.17030212 -0.030676283 -0.16409463 -0.31613543 -13.741326 0 1287400 -13.741326 -13.741326 -0.01282008 -0.006566609 -0.0072273481 -0.024666282 -13.741326 0 1287500 -13.741326 -13.741326 -0.0089331168 0.0026806181 -0.015538344 -0.013941625 -13.741326 0 1287600 -13.741326 -13.741326 0.00014402159 -7.7800912e-05 0.00088374134 -0.00037387566 -13.741326 0 1287700 -13.741326 -13.741326 8.2175634e-05 0.00010687664 2.1628257e-05 0.00011802201 -13.741326 0 1287786 -13.741326 -13.741326 2.2367821e-09 -1.0477955e-07 6.1336495e-09 1.0535625e-07 -13.741326 0 Loop time of 10.5078 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7412461739 -13.7413260424 -13.7413260424 Force two-norm initial, final = 0.0423192 1.5465e-08 Force max component initial, final = 0.041367 3.15353e-09 Final line search alpha, max atom move = 0.5 1.57677e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.266 | 10.266 | 10.266 | 0.0 | 97.70 Neigh | 0.018506 | 0.018506 | 0.018506 | 0.0 | 0.18 Comm | 0.058049 | 0.058049 | 0.058049 | 0.0 | 0.55 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.01 Other | | 0.1643 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136823 ave 136823 max 136823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136823 Ave neighs/atom = 1179.51 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 : 1287786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287786 -13.740017 -13.740017 2.1966021 -0.71163314 0.2446214 7.0568179 -13.740017 0 1287800 -13.740036 -13.740036 0.20267659 0.90624983 0.66958594 -0.96780601 -13.740036 0 1287900 -13.740041 -13.740041 -0.046272111 -0.11755577 -0.013165292 -0.0080952742 -13.740041 0 1288000 -13.740042 -13.740042 0.0058529713 0.0062088581 -0.00078266355 0.012132719 -13.740042 0 1288100 -13.740042 -13.740042 0.0042825671 0.0065867579 -0.00217099 0.0084319335 -13.740042 0 1288200 -13.740042 -13.740042 -0.00032005632 -0.00074600519 0.00036981238 -0.00058397614 -13.740042 0 1288300 -13.740042 -13.740042 -0.00030347003 0.00093370112 -0.0015163315 -0.00032777967 -13.740042 0 1288400 -13.740042 -13.740042 -0.00037392723 3.4536482e-05 -0.00043365872 -0.00072265945 -13.740042 0 1288492 -13.740042 -13.740042 -8.6603031e-07 -1.0523787e-06 4.0651797e-07 -1.9522302e-06 -13.740042 0 Loop time of 10.5003 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7400165178 -13.7400415085 -13.7400415085 Force two-norm initial, final = 0.0234407 2.42766e-07 Force max component initial, final = 0.022911 4.81618e-08 Final line search alpha, max atom move = 0.5 2.40809e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.262 | 10.262 | 10.262 | 0.0 | 97.73 Neigh | 0.014777 | 0.014777 | 0.014777 | 0.0 | 0.14 Comm | 0.058432 | 0.058432 | 0.058432 | 0.0 | 0.56 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.01 Other | | 0.1638 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136857 ave 136857 max 136857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136857 Ave neighs/atom = 1179.8 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 : 1288492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288492 -13.739751 -13.739751 0.50177263 -0.13239331 0.056584303 1.5811269 -13.739751 0 1288500 -13.739752 -13.739752 0.15784725 0.02647862 0.15437597 0.29268716 -13.739752 0 1288600 -13.739753 -13.739753 0.00042352908 -0.0015667115 0.00020562517 0.0026316735 -13.739753 0 1288700 -13.739753 -13.739753 -0.010132468 -0.0097870481 -0.011976468 -0.0086338878 -13.739753 0 1288800 -13.739753 -13.739753 1.8002277e-05 5.4343299e-05 6.9444823e-05 -6.978129e-05 -13.739753 0 1288853 -13.739753 -13.739753 1.2017757e-06 -6.39958e-07 9.1609467e-07 3.3291906e-06 -13.739753 0 Loop time of 5.38111 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7397512957 -13.739752562 -13.739752562 Force two-norm initial, final = 0.00524349 2.86156e-07 Force max component initial, final = 0.00513382 5.44992e-08 Final line search alpha, max atom move = 0.5 2.72496e-08 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2662 | 5.2662 | 5.2662 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029146 | 0.029146 | 0.029146 | 0.0 | 0.54 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.01 Other | | 0.08528 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136775 ave 136775 max 136775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136775 Ave neighs/atom = 1179.09 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288853 -13.740448 -13.740448 -1.1798734 0.37963277 -0.14481468 -3.7744381 -13.740448 0 1288900 -13.740455 -13.740455 0.018795057 0.026360986 0.018514989 0.011509196 -13.740455 0 1289000 -13.740455 -13.740455 -0.00110523 0.0062538049 0.017083248 -0.026652743 -13.740455 0 1289100 -13.740455 -13.740455 -0.0010704531 -0.0019808594 0.0073873242 -0.0086178242 -13.740455 0 1289200 -13.740455 -13.740455 0.00032483133 -0.0031636932 0.0073602996 -0.0032221123 -13.740455 0 1289300 -13.740455 -13.740455 -0.00049985441 -0.000309843 -0.00058406561 -0.00060565464 -13.740455 0 1289400 -13.740455 -13.740455 -0.00041067282 -0.00056756421 -0.00030329958 -0.00036115469 -13.740455 0 1289500 -13.740455 -13.740455 -8.6947027e-05 -0.00011242407 -5.9601266e-05 -8.8815748e-05 -13.740455 0 1289559 -13.740455 -13.740455 2.2788619e-09 -7.9298658e-07 -5.0244097e-07 1.3022641e-06 -13.740455 0 Loop time of 10.5173 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7404475391 -13.7404549149 -13.7404549149 Force two-norm initial, final = 0.012538 1.57325e-08 Force max component initial, final = 0.0122556 4.22846e-09 Final line search alpha, max atom move = 0.5 2.11423e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.291 | 10.291 | 10.291 | 0.0 | 97.85 Neigh | 0.0037529 | 0.0037529 | 0.0037529 | 0.0 | 0.04 Comm | 0.057365 | 0.057365 | 0.057365 | 0.0 | 0.55 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.01 Other | | 0.1641 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136735 ave 136735 max 136735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136735 Ave neighs/atom = 1178.75 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289559 -13.742116 -13.742116 -2.7677279 0.93972606 -0.31160052 -8.9313094 -13.742116 0 1289600 -13.742158 -13.742158 -0.05963496 -0.53573497 -0.19198552 0.5488156 -13.742158 0 1289700 -13.742159 -13.742159 -0.040868945 -0.052493736 -0.089955867 0.019842768 -13.742159 0 1289800 -13.742159 -13.742159 0.0066936794 0.0030630923 0.00064355572 0.01637439 -13.742159 0 1289900 -13.742159 -13.742159 0.026630371 0.022118186 0.044459444 0.013313483 -13.742159 0 1290000 -13.742159 -13.742159 -0.0032280149 -0.0043109022 -0.0022869041 -0.0030862384 -13.742159 0 1290100 -13.742159 -13.742159 -0.00010621415 -0.000123444 -0.0003652697 0.00017007124 -13.742159 0 1290200 -13.742159 -13.742159 1.4564175e-05 -7.4102634e-05 4.0273238e-05 7.7521922e-05 -13.742159 0 1290265 -13.742159 -13.742159 6.8456686e-10 -9.6058739e-08 1.1294421e-07 -1.483177e-08 -13.742159 0 Loop time of 10.5078 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7421164452 -13.742158949 -13.742158949 Force two-norm initial, final = 0.029684 1.92738e-08 Force max component initial, final = 0.0289986 4.90397e-09 Final line search alpha, max atom move = 0.5 2.45198e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.272 | 10.272 | 10.272 | 0.0 | 97.76 Neigh | 0.015068 | 0.015068 | 0.015068 | 0.0 | 0.14 Comm | 0.057209 | 0.057209 | 0.057209 | 0.0 | 0.54 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.01 Other | | 0.1625 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136771 ave 136771 max 136771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136771 Ave neighs/atom = 1179.06 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 : 1290265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290265 -13.744779 -13.744779 -4.4074566 1.3920314 -0.53817163 -14.076229 -13.744779 0 1290300 -13.74488 -13.74488 -2.4497737 -3.1669385 -1.9137808 -2.2686019 -13.74488 0 1290400 -13.744886 -13.744886 0.0061928792 -0.0096208273 0.014134407 0.014065058 -13.744886 0 1290500 -13.744886 -13.744886 0.013859403 -0.0092893264 0.00099367312 0.049873862 -13.744886 0 1290600 -13.744886 -13.744886 1.6141745e-05 1.8940245e-05 1.1463887e-05 1.8021103e-05 -13.744886 0 1290700 -13.744886 -13.744886 -7.8264981e-05 3.893788e-05 -0.0001009653 -0.00017276752 -13.744886 0 1290800 -13.744886 -13.744886 -5.674155e-06 -5.3022105e-06 -2.8947856e-06 -8.8254688e-06 -13.744886 0 1290900 -13.744886 -13.744886 -1.0764882e-05 -1.288714e-06 -2.006389e-05 -1.0942042e-05 -13.744886 0 1290971 -13.744886 -13.744886 -1.323521e-07 -2.2213454e-07 -4.2077924e-08 -1.3284385e-07 -13.744886 0 Loop time of 10.5083 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7447792988 -13.7448860294 -13.7448860294 Force two-norm initial, final = 0.0467503 3.58365e-08 Force max component initial, final = 0.0456978 9.05329e-09 Final line search alpha, max atom move = 0.5 4.52665e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.26 | 10.26 | 10.26 | 0.0 | 97.63 Neigh | 0.026298 | 0.026298 | 0.026298 | 0.0 | 0.25 Comm | 0.057893 | 0.057893 | 0.057893 | 0.0 | 0.55 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.01 Other | | 0.1635 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136785 ave 136785 max 136785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136785 Ave neighs/atom = 1179.18 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 : 1290971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290971 -13.748467 -13.748467 -6.0316778 1.7230583 -0.71936446 -19.098727 -13.748467 0 1291000 -13.748643 -13.748643 -1.0730936 -0.56059774 -1.7415278 -0.91715537 -13.748643 0 1291100 -13.748667 -13.748667 0.025036008 0.053518014 0.0040928474 0.017497163 -13.748667 0 1291200 -13.748667 -13.748667 -0.0046583997 0.003953733 -0.012638765 -0.005290167 -13.748667 0 1291300 -13.748667 -13.748667 -0.0077845657 -0.019295797 -0.0021043871 -0.0019535126 -13.748667 0 1291400 -13.748667 -13.748667 -0.0025508506 -0.0022422431 -0.0023981729 -0.0030121357 -13.748667 0 1291500 -13.748667 -13.748667 -0.00011419489 -0.00013203406 -0.00011927091 -9.1279705e-05 -13.748667 0 1291600 -13.748667 -13.748667 -1.8233741e-06 -1.5160254e-06 -1.667711e-06 -2.2863858e-06 -13.748667 0 1291683 -13.748667 -13.748667 -6.5949512e-08 -6.6843075e-08 -6.5617135e-08 -6.5388326e-08 -13.748667 0 Loop time of 10.6044 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7484669797 -13.7486667045 -13.7486667045 Force two-norm initial, final = 0.063372 5.54704e-10 Force max component initial, final = 0.0619913 2.16899e-10 Final line search alpha, max atom move = 0.5 1.0845e-10 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.341 | 10.341 | 10.341 | 0.0 | 97.51 Neigh | 0.039712 | 0.039712 | 0.039712 | 0.0 | 0.37 Comm | 0.058869 | 0.058869 | 0.058869 | 0.0 | 0.56 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.01 Other | | 0.1643 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136745 ave 136745 max 136745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136745 Ave neighs/atom = 1178.84 Neighbor list builds = 21 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 : 1291683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291683 -13.753214 -13.753214 -7.5883395 2.0212784 -0.88128404 -23.905013 -13.753214 0 1291700 -13.753486 -13.753486 0.4238846 0.33300262 0.35201667 0.5866345 -13.753486 0 1291800 -13.753534 -13.753534 0.23341723 0.22930416 0.23954574 0.23140178 -13.753534 0 1291900 -13.753534 -13.753534 -0.010073202 -0.0091973106 0.0044731245 -0.025495419 -13.753534 0 1292000 -13.753534 -13.753534 0.0030957971 -0.010589635 0.0017203413 0.018156685 -13.753534 0 1292100 -13.753534 -13.753534 0.0011817245 0.0040593155 -0.00079688389 0.00028274192 -13.753534 0 1292200 -13.753534 -13.753534 -0.0010983336 -0.0022737547 0.00059036176 -0.0016116077 -13.753534 0 1292300 -13.753534 -13.753534 -1.0247281e-05 -1.5898863e-05 -2.3541831e-05 8.6988515e-06 -13.753534 0 1292393 -13.753534 -13.753534 -1.4698655e-09 -3.3326303e-10 -5.1251382e-09 1.0488046e-09 -13.753534 0 Loop time of 10.5768 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7532138403 -13.753533964 -13.753533964 Force two-norm initial, final = 0.0792786 7.8709e-10 Force max component initial, final = 0.0775715 1.50325e-10 Final line search alpha, max atom move = 0.5 7.51623e-11 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.31 | 10.31 | 10.31 | 0.0 | 97.48 Neigh | 0.044045 | 0.044045 | 0.044045 | 0.0 | 0.42 Comm | 0.059055 | 0.059055 | 0.059055 | 0.0 | 0.56 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.01 Other | | 0.1629 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136785 ave 136785 max 136785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136785 Ave neighs/atom = 1179.18 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 : 1292393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292393 -13.759044 -13.759044 -9.1091617 2.1502099 -1.0037122 -28.473983 -13.759044 0 1292400 -13.759353 -13.759353 -1.0073484 -1.1520494 -1.1340406 -0.73595522 -13.759353 0 1292500 -13.7595 -13.7595 0.25939966 -0.0074831778 0.13689245 0.6487897 -13.7595 0 1292600 -13.759505 -13.759505 0.13446437 0.42451262 0.12774954 -0.14886905 -13.759505 0 1292700 -13.759507 -13.759507 0.1666808 0.0012535401 0.19307392 0.30571494 -13.759507 0 1292800 -13.759509 -13.759509 -0.074079593 -0.084621404 -0.061859159 -0.075758216 -13.759509 0 1292900 -13.759509 -13.759509 0.0072537526 0.022719527 0.028849902 -0.029808172 -13.759509 0 1293000 -13.759509 -13.759509 0.012566992 0.01074334 0.0044534075 0.02250423 -13.759509 0 1293100 -13.759509 -13.759509 -0.00061824685 -0.0012890415 1.5240417e-05 -0.00058093951 -13.759509 0 1293200 -13.759509 -13.759509 -0.00065397187 -1.4199279e-05 -0.001326491 -0.00062122535 -13.759509 0 1293300 -13.759509 -13.759509 -0.00067446885 0.00022148556 -0.0016172299 -0.00062766223 -13.759509 0 1293400 -13.759509 -13.759509 -3.2856301e-05 -1.6675446e-05 -4.8252332e-05 -3.3641124e-05 -13.759509 0 1293455 -13.759509 -13.759509 6.6923465e-08 2.7421854e-06 -1.5615561e-06 -9.7985887e-07 -13.759509 0 Loop time of 15.8593 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7590443456 -13.7595090572 -13.7595090572 Force two-norm initial, final = 0.0943572 1.23261e-07 Force max component initial, final = 0.0923673 2.85628e-08 Final line search alpha, max atom move = 0.5 1.42814e-08 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.479 | 15.479 | 15.479 | 0.0 | 97.60 Neigh | 0.044407 | 0.044407 | 0.044407 | 0.0 | 0.28 Comm | 0.088715 | 0.088715 | 0.088715 | 0.0 | 0.56 Output | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.00 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.01 Other | | 0.2458 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136945 ave 136945 max 136945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136945 Ave neighs/atom = 1180.56 Neighbor list builds = 24 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 : 1293455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293455 -13.765955 -13.765955 -10.568598 2.058866 -1.1278689 -32.636791 -13.765955 0 1293500 -13.766549 -13.766549 -1.2454026 -0.66081727 -3.211333 0.1359425 -13.766549 0 1293600 -13.766579 -13.766579 0.07660671 0.1331454 0.20286131 -0.10618658 -13.766579 0 1293700 -13.76658 -13.76658 -0.069522592 0.053907768 -0.087041777 -0.17543377 -13.76658 0 1293800 -13.76658 -13.76658 -0.065919595 0.037271607 -0.064664841 -0.17036555 -13.76658 0 1293900 -13.76658 -13.76658 -0.006293866 -0.012698063 -0.0018262488 -0.0043572866 -13.76658 0 1294000 -13.76658 -13.76658 -0.00039542059 -0.00023576701 -0.00073574526 -0.00021474951 -13.76658 0 1294100 -13.76658 -13.76658 0.00042719562 -0.00012867436 0.00092060173 0.0004896595 -13.76658 0 1294200 -13.76658 -13.76658 -3.6542036e-06 0.00013324722 7.486063e-05 -0.00021907046 -13.76658 0 1294300 -13.76658 -13.76658 -6.8081034e-07 -3.2073444e-06 1.6217784e-06 -4.5686503e-07 -13.76658 0 1294400 -13.76658 -13.76658 9.38579e-10 2.1839177e-09 -4.8639265e-10 1.1182119e-09 -13.76658 0 1294439 -13.76658 -13.76658 -1.603227e-10 -6.2139957e-10 -1.0607771e-10 2.4650919e-10 -13.76658 0 Loop time of 14.7582 on 1 procs for 984 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.765955217 -13.7665803322 -13.7665803322 Force two-norm initial, final = 0.108058 3.00676e-12 Force max component initial, final = 0.10583 2.01394e-12 Final line search alpha, max atom move = 1 2.01394e-12 Iterations, force evaluations = 984 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.369 | 14.369 | 14.369 | 0.0 | 97.36 Neigh | 0.074063 | 0.074063 | 0.074063 | 0.0 | 0.50 Comm | 0.084177 | 0.084177 | 0.084177 | 0.0 | 0.57 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.01 Other | | 0.2294 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136997 ave 136997 max 136997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136997 Ave neighs/atom = 1181.01 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294439 -13.773877 -13.773877 -11.78565 1.8923226 -1.1688658 -36.080405 -13.773877 0 1294500 -13.774619 -13.774619 0.31765827 1.2687263 0.63886595 -0.95461743 -13.774619 0 1294600 -13.774652 -13.774652 -0.5760958 0.79381438 -1.1832467 -1.3388551 -13.774652 0 1294700 -13.774656 -13.774656 -0.10649732 -0.15871841 -0.31959824 0.15882469 -13.774656 0 1294800 -13.774659 -13.774659 0.081487786 0.047904458 0.08602427 0.11053463 -13.774659 0 1294900 -13.77466 -13.77466 0.034153927 0.063105836 0.036030518 0.0033254276 -13.77466 0 1295000 -13.77466 -13.77466 0.00023128363 -0.00032846398 -0.00021899201 0.0012413069 -13.77466 0 1295100 -13.77466 -13.77466 -0.00048881252 -0.0003815534 0.00010224914 -0.0011871333 -13.77466 0 1295145 -13.77466 -13.77466 -2.6143927e-08 -5.1564595e-06 4.4037422e-06 6.7428554e-07 -13.77466 0 Loop time of 10.6209 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.773876704 -13.774659637 -13.774659637 Force two-norm initial, final = 0.119382 1.30664e-07 Force max component initial, final = 0.116944 2.70937e-08 Final line search alpha, max atom move = 0.5 1.35468e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.327 | 10.327 | 10.327 | 0.0 | 97.23 Neigh | 0.067168 | 0.067168 | 0.067168 | 0.0 | 0.63 Comm | 0.06155 | 0.06155 | 0.06155 | 0.0 | 0.58 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.01 Other | | 0.1644 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137028 ave 137028 max 137028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137028 Ave neighs/atom = 1181.28 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 : 1295145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295145 -13.782612 -13.782612 -12.688997 1.3925414 -1.0707198 -38.388814 -13.782612 0 1295200 -13.78348 -13.78348 0.56974331 0.13333627 1.3042184 0.27167523 -13.78348 0 1295300 -13.783515 -13.783515 -0.089992886 -0.18346026 0.53366128 -0.62017968 -13.783515 0 1295400 -13.783516 -13.783516 0.0045001453 -0.065496483 0.16533906 -0.086342143 -13.783516 0 1295500 -13.783517 -13.783517 0.0095555747 0.0036691637 -0.0023263221 0.027323882 -13.783517 0 1295600 -13.783517 -13.783517 0.0018481873 0.031622379 -0.014959595 -0.011118222 -13.783517 0 1295700 -13.783517 -13.783517 -0.014138324 -0.05535511 0.055154184 -0.042214045 -13.783517 0 1295800 -13.783517 -13.783517 -0.0062676028 0.010834485 -0.0055237793 -0.024113514 -13.783517 0 1295900 -13.783517 -13.783517 0.0033306063 0.003742471 0.0042757246 0.0019736232 -13.783517 0 1296000 -13.783517 -13.783517 -0.00018556462 -0.00094717496 0.00024049484 0.00014998626 -13.783517 0 1296100 -13.783517 -13.783517 -9.5674011e-05 -0.00042137352 0.00078698262 -0.00065263114 -13.783517 0 1296200 -13.783517 -13.783517 -2.451511e-05 0.00025540644 -0.00014549875 -0.00018345302 -13.783517 0 1296202 -13.783517 -13.783517 -3.23457e-06 -4.2114329e-06 -3.3333333e-06 -2.1589439e-06 -13.783517 0 Loop time of 15.8716 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7826115918 -13.7835170188 -13.7835170188 Force two-norm initial, final = 0.126913 4.05415e-07 Force max component initial, final = 0.124365 9.04248e-08 Final line search alpha, max atom move = 0.5 4.52124e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.441 | 15.441 | 15.441 | 0.0 | 97.28 Neigh | 0.093021 | 0.093021 | 0.093021 | 0.0 | 0.59 Comm | 0.090568 | 0.090568 | 0.090568 | 0.0 | 0.57 Output | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.00 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.01 Other | | 0.2459 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137112 ave 137112 max 137112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137112 Ave neighs/atom = 1182 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 : 1296202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296202 -13.791749 -13.791749 -12.979919 0.57630304 -0.76587987 -38.750181 -13.791749 0 1296300 -13.792674 -13.792674 0.73176167 0.43489428 1.510813 0.24957771 -13.792674 0 1296400 -13.792682 -13.792682 -0.17510891 -0.55231449 -0.013657153 0.040644902 -13.792682 0 1296500 -13.792687 -13.792687 -0.057794962 0.72470572 -0.36183573 -0.53625487 -13.792687 0 1296600 -13.792688 -13.792688 -0.00021806268 0.00097474812 0.00081554741 -0.0024444836 -13.792688 0 1296700 -13.792688 -13.792688 -4.3114041e-05 1.4117374e-05 8.6087803e-05 -0.0002295473 -13.792688 0 1296800 -13.792688 -13.792688 -4.2849343e-08 -1.2969466e-07 6.1829432e-07 -6.1714768e-07 -13.792688 0 1296900 -13.792688 -13.792688 -1.7762637e-08 -5.7083941e-08 1.1023058e-07 -1.0643455e-07 -13.792688 0 1296912 -13.792688 -13.792688 7.2097221e-11 -2.2127931e-08 3.6076697e-08 -1.3732474e-08 -13.792688 0 Loop time of 10.6621 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7917489991 -13.7926881247 -13.7926881247 Force two-norm initial, final = 0.128016 3.05338e-10 Force max component initial, final = 0.125471 1.16761e-10 Final line search alpha, max atom move = 0.5 5.83805e-11 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.383 | 10.383 | 10.383 | 0.0 | 97.38 Neigh | 0.055182 | 0.055182 | 0.055182 | 0.0 | 0.52 Comm | 0.059506 | 0.059506 | 0.059506 | 0.0 | 0.56 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.01 Other | | 0.1639 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137238 ave 137238 max 137238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137238 Ave neighs/atom = 1183.09 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 : 1296912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296912 -13.800554 -13.800554 -12.295005 -0.63041861 -0.18406844 -36.070529 -13.800554 0 1297000 -13.801365 -13.801365 -0.18319675 -0.89874115 -0.72585715 1.0750081 -13.801365 0 1297100 -13.801375 -13.801375 -0.0088088044 -0.017071502 0.00021508363 -0.009569995 -13.801375 0 1297200 -13.801375 -13.801375 -0.050972804 -0.058724255 -0.0925297 -0.0016644583 -13.801375 0 1297300 -13.801375 -13.801375 0.0014272843 -0.0017635037 0.0021304724 0.0039148842 -13.801375 0 1297400 -13.801375 -13.801375 0.00013032625 1.6603634e-05 0.00020353321 0.00017084191 -13.801375 0 1297500 -13.801375 -13.801375 1.5420396e-06 4.0444064e-07 2.2063434e-06 2.0153348e-06 -13.801375 0 1297600 -13.801375 -13.801375 5.6612667e-08 2.482923e-07 9.5031315e-08 -1.7348561e-07 -13.801375 0 1297700 -13.801375 -13.801375 1.3797999e-08 3.1110396e-08 4.4061844e-09 5.8774159e-09 -13.801375 0 1297800 -13.801375 -13.801375 -4.5265501e-11 -1.0408464e-10 -1.6502179e-10 1.3330993e-10 -13.801375 0 1297852 -13.801375 -13.801375 -5.8741293e-10 -9.5205562e-10 -6.8190217e-10 -1.2828098e-10 -13.801375 0 Loop time of 14.0884 on 1 procs for 940 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8005535691 -13.8013751909 -13.8013751909 Force two-norm initial, final = 0.119154 3.84325e-12 Force max component initial, final = 0.116734 3.07934e-12 Final line search alpha, max atom move = 1 3.07934e-12 Iterations, force evaluations = 940 1877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.707 | 13.707 | 13.707 | 0.0 | 97.29 Neigh | 0.084267 | 0.084267 | 0.084267 | 0.0 | 0.60 Comm | 0.079476 | 0.079476 | 0.079476 | 0.0 | 0.56 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.01 Other | | 0.2164 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137246 ave 137246 max 137246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137246 Ave neighs/atom = 1183.16 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 : 1297852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297852 -13.807906 -13.807906 -10.112682 -2.0158106 0.87065129 -29.192886 -13.807906 0 1297900 -13.808411 -13.808411 -0.12463835 -0.14070998 -0.22462061 -0.0085844736 -13.808411 0 1298000 -13.80844 -13.80844 -0.29499034 -0.24926338 -0.51429011 -0.12141751 -13.80844 0 1298100 -13.808441 -13.808441 -0.18134144 -0.03926629 -0.33093325 -0.17382477 -13.808441 0 1298200 -13.808442 -13.808442 -0.15569915 0.039097962 -0.24594611 -0.26024931 -13.808442 0 1298300 -13.808443 -13.808443 -0.014361122 -0.03409793 -0.080068694 0.071083258 -13.808443 0 1298400 -13.808443 -13.808443 0.035204167 0.037797301 0.040463071 0.02735213 -13.808443 0 1298500 -13.808443 -13.808443 -0.0065710682 0.0019805996 -0.0045373221 -0.017156482 -13.808443 0 1298600 -13.808443 -13.808443 0.0011902038 0.0016762646 0.00064798102 0.0012463658 -13.808443 0 1298700 -13.808443 -13.808443 0.00014629475 0.00052210506 -0.00030785376 0.00022463294 -13.808443 0 1298800 -13.808443 -13.808443 -0.00033654577 -0.00057708049 -0.00012728822 -0.00030526861 -13.808443 0 1298900 -13.808443 -13.808443 -0.00012156425 -0.00033048856 0.00010019143 -0.00013439562 -13.808443 0 1299000 -13.808443 -13.808443 -0.00025562082 -0.00037665133 -0.00026127347 -0.00012893764 -13.808443 0 1299100 -13.808443 -13.808443 9.3304884e-06 -1.3224701e-05 3.1340444e-06 3.8082122e-05 -13.808443 0 1299200 -13.808443 -13.808443 6.8230448e-06 1.1382504e-05 9.6128719e-06 -5.2624192e-07 -13.808443 0 1299260 -13.808443 -13.808443 -9.7925284e-09 -4.6562613e-09 -1.3563006e-08 -1.1158318e-08 -13.808443 0 Loop time of 21.0882 on 1 procs for 1408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8079058401 -13.8084428061 -13.8084428061 Force two-norm initial, final = 0.0966904 1.18278e-09 Force max component initial, final = 0.0944328 2.63357e-10 Final line search alpha, max atom move = 0.5 1.31678e-10 Iterations, force evaluations = 1408 2813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.567 | 20.567 | 20.567 | 0.0 | 97.53 Neigh | 0.077216 | 0.077216 | 0.077216 | 0.0 | 0.37 Comm | 0.11633 | 0.11633 | 0.11633 | 0.0 | 0.55 Output | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.00 Modify | 0.0012767 | 0.0012767 | 0.0012767 | 0.0 | 0.01 Other | | 0.3256 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137246 ave 137246 max 137246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137246 Ave neighs/atom = 1183.16 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 : 1299260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299260 -13.81249 -13.81249 -6.2681872 -3.4891806 2.3335548 -17.648936 -13.81249 0 1299300 -13.812671 -13.812671 1.614576 2.2439179 1.3483658 1.2514445 -13.812671 0 1299400 -13.812682 -13.812682 -0.010663446 -0.010973013 -0.008645618 -0.012371707 -13.812682 0 1299500 -13.812682 -13.812682 -0.0023194867 0.0037656196 -0.0027632617 -0.007960818 -13.812682 0 1299600 -13.812682 -13.812682 -0.00062982347 -0.00054436665 -0.0011043776 -0.0002407262 -13.812682 0 1299615 -13.812682 -13.812682 -1.8368353e-06 -1.9988637e-06 4.1421569e-06 -7.6537992e-06 -13.812682 0 Loop time of 5.35155 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8124901527 -13.8126822459 -13.8126822459 Force two-norm initial, final = 0.0598634 9.40077e-07 Force max component initial, final = 0.05707 1.99843e-07 Final line search alpha, max atom move = 0.5 9.99216e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2019 | 5.2019 | 5.2019 | 0.0 | 97.20 Neigh | 0.0369 | 0.0369 | 0.0369 | 0.0 | 0.69 Comm | 0.030416 | 0.030416 | 0.030416 | 0.0 | 0.57 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.00 Modify | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.01 Other | | 0.08188 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137270 ave 137270 max 137270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137270 Ave neighs/atom = 1183.36 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 : 1299615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299615 -13.813362 -13.813362 -1.1440013 -4.723827 4.0113002 -2.7194771 -13.813362 0 1299700 -13.813367 -13.813367 0.0016094896 0.018808314 -0.00093708334 -0.013042762 -13.813367 0 1299800 -13.813367 -13.813367 -0.0092031796 -0.0043580749 -0.010036645 -0.013214819 -13.813367 0 1299900 -13.813367 -13.813367 0.0035248132 0.0001358035 0.0017946143 0.0086440217 -13.813367 0 1300000 -13.813367 -13.813367 -0.012695809 0.00669328 -0.030190061 -0.014590648 -13.813367 0 1300100 -13.813367 -13.813367 0.00044523473 -0.00039976402 0.0043996742 -0.0026642059 -13.813367 0 1300200 -13.813367 -13.813367 0.00068613403 -0.00012989384 0.00056783756 0.0016204584 -13.813367 0 1300300 -13.813367 -13.813367 -0.00010100352 0.001256641 -0.0014336986 -0.0001259529 -13.813367 0 1300321 -13.813367 -13.813367 -1.6138396e-07 2.7876061e-06 2.3265435e-07 -3.5044123e-06 -13.813367 0 Loop time of 10.5779 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8133617173 -13.8133673748 -13.8133673748 Force two-norm initial, final = 0.0219577 3.76112e-07 Force max component initial, final = 0.0152719 9.1554e-08 Final line search alpha, max atom move = 0.5 4.5777e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.352 | 10.352 | 10.352 | 0.0 | 97.86 Neigh | 0.0037549 | 0.0037549 | 0.0037549 | 0.0 | 0.04 Comm | 0.056881 | 0.056881 | 0.056881 | 0.0 | 0.54 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.00 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.01 Other | | 0.1644 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137318 ave 137318 max 137318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137318 Ave neighs/atom = 1183.78 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300321 -13.81061 -13.81061 4.0534585 -5.5362578 5.4526389 12.243995 -13.81061 0 1300400 -13.81069 -13.81069 0.18331072 0.15819704 0.49467828 -0.10294314 -13.81069 0 1300500 -13.810695 -13.810695 -0.16782745 -0.17645749 0.16385452 -0.49087938 -13.810695 0 1300600 -13.810697 -13.810697 -0.13058352 -0.073579365 -0.18255569 -0.1356155 -13.810697 0 1300700 -13.810697 -13.810697 0.049497346 0.010013242 0.09097151 0.047507286 -13.810697 0 1300800 -13.810697 -13.810697 -0.044136252 -0.022871405 -0.037825525 -0.071711824 -13.810697 0 1300900 -13.810697 -13.810697 -0.0027975981 -0.013350362 -0.00048989235 0.0054474598 -13.810697 0 1301000 -13.810697 -13.810697 0.014187126 0.011172513 0.018620507 0.012768358 -13.810697 0 1301100 -13.810697 -13.810697 -0.0060187281 -0.0097169336 -0.0030564096 -0.005282841 -13.810697 0 1301200 -13.810697 -13.810697 0.00018275341 -1.2359743e-05 0.00016097068 0.0003996493 -13.810697 0 1301300 -13.810697 -13.810697 2.6547513e-05 0.00015554918 -1.0645838e-05 -6.5260807e-05 -13.810697 0 1301383 -13.810697 -13.810697 -1.0427716e-08 -5.3339796e-07 1.7724513e-06 -1.2703365e-06 -13.810697 0 Loop time of 15.9183 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8106096371 -13.8106971473 -13.8106971473 Force two-norm initial, final = 0.0476186 1.25153e-08 Force max component initial, final = 0.0395827 5.73008e-09 Final line search alpha, max atom move = 0.5 2.86504e-09 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.569 | 15.569 | 15.569 | 0.0 | 97.81 Neigh | 0.014772 | 0.014772 | 0.014772 | 0.0 | 0.09 Comm | 0.085953 | 0.085953 | 0.085953 | 0.0 | 0.54 Output | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.00 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.01 Other | | 0.2471 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137390 ave 137390 max 137390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137390 Ave neighs/atom = 1184.4 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 : 1301383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301383 -13.805339 -13.805339 8.0886331 -5.8010532 6.3065725 23.76038 -13.805339 0 1301400 -13.8056 -13.8056 5.1479479 7.0367139 4.4057093 4.0014206 -13.8056 0 1301500 -13.805645 -13.805645 0.041841882 0.045908271 0.053400994 0.026216382 -13.805645 0 1301600 -13.805645 -13.805645 -0.015375468 -0.022350685 -0.022862288 -0.00091342927 -13.805645 0 1301700 -13.805645 -13.805645 0.00068610227 0.0044707367 0.0015090332 -0.0039214631 -13.805645 0 1301800 -13.805645 -13.805645 0.00049578984 0.00092177965 0.00073429516 -0.00016870529 -13.805645 0 1301900 -13.805645 -13.805645 -0.00056761466 -0.000173334 -0.0003383296 -0.0011911804 -13.805645 0 1302000 -13.805645 -13.805645 -5.7958085e-06 -1.8571635e-05 -1.8858857e-05 2.0043066e-05 -13.805645 0 1302089 -13.805645 -13.805645 -4.3113694e-08 1.5120425e-07 -1.4122538e-07 -1.3931996e-07 -13.805645 0 Loop time of 10.5925 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8053389659 -13.8056452727 -13.8056452727 Force two-norm initial, final = 0.0832342 2.36749e-08 Force max component initial, final = 0.0768229 4.39787e-09 Final line search alpha, max atom move = 0.5 2.19894e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.328 | 10.328 | 10.328 | 0.0 | 97.50 Neigh | 0.040575 | 0.040575 | 0.040575 | 0.0 | 0.38 Comm | 0.059111 | 0.059111 | 0.059111 | 0.0 | 0.56 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.01 Other | | 0.1638 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137355 ave 137355 max 137355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137355 Ave neighs/atom = 1184.09 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 : 1302089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302089 -13.79893 -13.79893 10.225567 -5.7128749 6.4006918 29.988884 -13.79893 0 1302100 -13.799297 -13.799297 5.3719627 -0.61201258 -1.7512693 18.47917 -13.799297 0 1302200 -13.7994 -13.7994 0.0030761478 0.17730495 -0.062594358 -0.10548215 -13.7994 0 1302300 -13.7994 -13.7994 0.032292864 -0.059096575 0.084685641 0.071289527 -13.7994 0 1302400 -13.7994 -13.7994 0.00026892693 -0.00018710806 0.00061834034 0.00037554852 -13.7994 0 1302500 -13.7994 -13.7994 0.00022830455 0.0001787397 0.00030350463 0.00020266933 -13.7994 0 1302600 -13.7994 -13.7994 3.7287796e-05 2.6762225e-06 5.5143973e-05 5.4043194e-05 -13.7994 0 1302700 -13.7994 -13.7994 -3.8521224e-05 -6.150164e-05 -7.8946772e-05 2.4884738e-05 -13.7994 0 1302800 -13.7994 -13.7994 3.1678239e-07 2.5196865e-07 2.9681841e-07 4.0156012e-07 -13.7994 0 1302900 -13.7994 -13.7994 -1.8836024e-07 -5.1473421e-07 -4.8335486e-07 4.3300836e-07 -13.7994 0 1303000 -13.7994 -13.7994 -1.3254779e-07 -1.3038555e-07 -2.1272861e-07 -5.4529206e-08 -13.7994 0 1303100 -13.7994 -13.7994 -8.5781503e-09 -5.6801861e-09 -7.6432461e-09 -1.2411019e-08 -13.7994 0 1303120 -13.7994 -13.7994 3.8472442e-09 2.998192e-09 1.9819448e-12 8.5415585e-09 -13.7994 0 Loop time of 15.4257 on 1 procs for 1031 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7989297393 -13.7994004893 -13.7994004893 Force two-norm initial, final = 0.102875 2.9804e-11 Force max component initial, final = 0.0969855 2.7622e-11 Final line search alpha, max atom move = 1 2.7622e-11 Iterations, force evaluations = 1031 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.057 | 15.057 | 15.057 | 0.0 | 97.61 Neigh | 0.042228 | 0.042228 | 0.042228 | 0.0 | 0.27 Comm | 0.085599 | 0.085599 | 0.085599 | 0.0 | 0.55 Output | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.00 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.01 Other | | 0.2394 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137331 ave 137331 max 137331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137331 Ave neighs/atom = 1183.89 Neighbor list builds = 23 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303120 -13.792429 -13.792429 10.694349 -5.3249497 5.9409529 31.467043 -13.792429 0 1303200 -13.792909 -13.792909 0.42909693 0.79635492 0.3903272 0.10060866 -13.792909 0 1303300 -13.792936 -13.792936 -0.076720534 -0.010692692 -0.14823707 -0.071231843 -13.792936 0 1303400 -13.792938 -13.792938 -0.10272938 -0.071158639 -0.05786748 -0.17916202 -13.792938 0 1303500 -13.792938 -13.792938 0.0063413747 0.0089225669 0.015770351 -0.0056687938 -13.792938 0 1303600 -13.792938 -13.792938 -0.036111076 -0.04968314 -0.039044629 -0.019605458 -13.792938 0 1303700 -13.792938 -13.792938 -0.0016191407 -0.00094660403 -0.0044043232 0.00049350508 -13.792938 0 1303800 -13.792938 -13.792938 -0.00013879507 7.5541314e-06 -0.00051762583 9.3686479e-05 -13.792938 0 1303900 -13.792938 -13.792938 2.0581437e-05 -8.7841771e-05 0.00011559314 3.3992941e-05 -13.792938 0 1304000 -13.792938 -13.792938 -9.9378545e-06 -6.762684e-05 4.2102115e-05 -4.2888381e-06 -13.792938 0 1304098 -13.792938 -13.792938 1.5384493e-05 3.6821377e-05 1.919025e-05 -9.8581481e-06 -13.792938 0 Loop time of 14.6648 on 1 procs for 978 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.792428614 -13.7929378725 -13.7929378725 Force two-norm initial, final = 0.107106 1.40467e-07 Force max component initial, final = 0.101799 1.19177e-07 Final line search alpha, max atom move = 1 1.19177e-07 Iterations, force evaluations = 978 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.28 | 14.28 | 14.28 | 0.0 | 97.37 Neigh | 0.073742 | 0.073742 | 0.073742 | 0.0 | 0.50 Comm | 0.082693 | 0.082693 | 0.082693 | 0.0 | 0.56 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.01 Other | | 0.2273 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137196 ave 137196 max 137196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137196 Ave neighs/atom = 1182.72 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 : 1304098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304098 -13.786458 -13.786458 10.091407 -4.6522713 5.1674081 29.759083 -13.786458 0 1304100 -13.786485 -13.786485 -0.30754016 1.5781897 1.1475764 -3.6483866 -13.786485 0 1304200 -13.786906 -13.786906 -0.52148725 -0.66774328 -0.71349917 -0.1832193 -13.786906 0 1304300 -13.786907 -13.786907 0.010504945 0.10783692 0.13171152 -0.2080336 -13.786907 0 1304400 -13.786907 -13.786907 0.0070654005 -0.052245265 -0.023780891 0.097222357 -13.786907 0 1304500 -13.786907 -13.786907 0.0015883245 -0.007158243 -0.048522206 0.060445422 -13.786907 0 1304600 -13.786907 -13.786907 -9.4258544e-05 0.0012159288 0.00071660105 -0.0022153055 -13.786907 0 1304610 -13.786907 -13.786907 -0.0002766816 -0.00057971102 -0.00022060217 -2.9731604e-05 -13.786907 0 Loop time of 7.67967 on 1 procs for 512 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7864581645 -13.7869073219 -13.7869073219 Force two-norm initial, final = 0.100837 2.26615e-06 Force max component initial, final = 0.0963066 1.87687e-06 Final line search alpha, max atom move = 1 1.87687e-06 Iterations, force evaluations = 512 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4675 | 7.4675 | 7.4675 | 0.0 | 97.24 Neigh | 0.049757 | 0.049757 | 0.049757 | 0.0 | 0.65 Comm | 0.043692 | 0.043692 | 0.043692 | 0.0 | 0.57 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.01 Other | | 0.118 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137180 ave 137180 max 137180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137180 Ave neighs/atom = 1182.59 Neighbor list builds = 27 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 : 1304610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304610 -13.781341 -13.781341 8.7309342 -3.975499 4.2496661 25.918636 -13.781341 0 1304700 -13.781678 -13.781678 0.27512141 -0.34415995 0.79585357 0.37367062 -13.781678 0 1304800 -13.78168 -13.78168 -0.081772179 -0.19811805 -0.13196622 0.084767725 -13.78168 0 1304900 -13.781681 -13.781681 -0.10510381 -0.22274856 -0.095443508 0.0028806462 -13.781681 0 1305000 -13.781681 -13.781681 -0.0012927819 -0.024911701 -0.010068386 0.031101741 -13.781681 0 1305100 -13.781681 -13.781681 0.022372525 0.019644228 0.013458555 0.034014793 -13.781681 0 1305200 -13.781681 -13.781681 0.0019341655 0.0030701763 0.0019480624 0.00078425763 -13.781681 0 1305300 -13.781681 -13.781681 0.0002812865 0.00041062901 0.0010011797 -0.00056794921 -13.781681 0 1305316 -13.781681 -13.781681 1.0252516e-07 3.9035873e-07 -4.5252785e-07 3.6974459e-07 -13.781681 0 Loop time of 10.5841 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.781340661 -13.7816812783 -13.7816812783 Force two-norm initial, final = 0.0876593 3.37978e-07 Force max component initial, final = 0.0839062 5.78973e-08 Final line search alpha, max atom move = 0.5 2.89487e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.317 | 10.317 | 10.317 | 0.0 | 97.48 Neigh | 0.043718 | 0.043718 | 0.043718 | 0.0 | 0.41 Comm | 0.059355 | 0.059355 | 0.059355 | 0.0 | 0.56 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.01 Other | | 0.1632 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137148 ave 137148 max 137148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137148 Ave neighs/atom = 1182.31 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 : 1305316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305316 -13.777227 -13.777227 7.0575719 -3.1585589 3.3013304 21.029944 -13.777227 0 1305400 -13.777451 -13.777451 0.062567887 -0.71591578 0.71814898 0.18547046 -13.777451 0 1305500 -13.777452 -13.777452 0.036995132 0.055771657 0.045453441 0.0097602971 -13.777452 0 1305600 -13.777452 -13.777452 0.030207701 0.035505633 0.035264847 0.019852624 -13.777452 0 1305700 -13.777452 -13.777452 0.050846144 0.018220629 0.082774611 0.051543193 -13.777452 0 1305800 -13.777452 -13.777452 -0.0036330096 -0.0032437082 -0.0011048362 -0.0065504845 -13.777452 0 1305900 -13.777452 -13.777452 0.0073124961 0.019941849 -0.0083183411 0.010313981 -13.777452 0 1306000 -13.777452 -13.777452 3.2244338e-06 -0.00018388863 0.00015641887 3.7143063e-05 -13.777452 0 1306020 -13.777452 -13.777452 2.9169183e-05 0.00016553672 -0.00010300161 2.4972443e-05 -13.777452 0 Loop time of 10.504 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7772271505 -13.7774523961 -13.7774523961 Force two-norm initial, final = 0.0710194 8.24039e-07 Force max component initial, final = 0.0681003 5.36208e-07 Final line search alpha, max atom move = 0.5 2.68104e-07 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.258 | 10.258 | 10.258 | 0.0 | 97.66 Neigh | 0.025633 | 0.025633 | 0.025633 | 0.0 | 0.24 Comm | 0.057142 | 0.057142 | 0.057142 | 0.0 | 0.54 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.01 Other | | 0.162 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137140 ave 137140 max 137140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137140 Ave neighs/atom = 1182.24 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 : 1306020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306020 -13.774184 -13.774184 5.2627531 -2.2834688 2.4134027 15.658325 -13.774184 0 1306100 -13.774309 -13.774309 -0.03441777 0.11094693 -0.27212096 0.057920725 -13.774309 0 1306200 -13.77431 -13.77431 0.0098777958 0.017089875 -0.003184748 0.01572826 -13.77431 0 1306300 -13.77431 -13.77431 -0.019002562 -0.011954014 -0.018423567 -0.026630104 -13.77431 0 1306400 -13.77431 -13.77431 -0.00070400792 -0.0016428381 -3.5566169e-05 -0.00043361952 -13.77431 0 1306500 -13.77431 -13.77431 1.1468825e-06 5.955386e-07 -1.2746036e-05 1.5591145e-05 -13.77431 0 1306600 -13.77431 -13.77431 -6.2114267e-06 -9.3401107e-06 3.7887357e-06 -1.3082905e-05 -13.77431 0 1306609 -13.77431 -13.77431 9.1571492e-06 -1.1928762e-05 1.1726965e-05 2.7673245e-05 -13.77431 0 Loop time of 8.82293 on 1 procs for 589 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7741843677 -13.7743097246 -13.7743097246 Force two-norm initial, final = 0.0528201 1.04977e-07 Force max component initial, final = 0.0507182 8.96342e-08 Final line search alpha, max atom move = 1 8.96342e-08 Iterations, force evaluations = 589 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6134 | 8.6134 | 8.6134 | 0.0 | 97.62 Neigh | 0.022302 | 0.022302 | 0.022302 | 0.0 | 0.25 Comm | 0.049007 | 0.049007 | 0.049007 | 0.0 | 0.56 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.00 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.01 Other | | 0.1375 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137075 ave 137075 max 137075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137075 Ave neighs/atom = 1181.68 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 : 1306609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306609 -13.772237 -13.772237 3.3505833 -1.4959376 1.4985191 10.049169 -13.772237 0 1306700 -13.772287 -13.772287 0.001883182 -0.15316768 -0.0031924093 0.16200964 -13.772287 0 1306800 -13.772288 -13.772288 0.060579589 0.020396578 0.077385566 0.083956624 -13.772288 0 1306900 -13.772288 -13.772288 0.098775881 -0.012080167 0.12593122 0.18247658 -13.772288 0 1307000 -13.772289 -13.772289 0.0011859956 -0.0044766382 -0.00065432065 0.0086889458 -13.772289 0 1307100 -13.772289 -13.772289 0.00047521278 0.0012064486 0.0020248914 -0.0018057017 -13.772289 0 1307200 -13.772289 -13.772289 4.210641e-05 9.4095289e-05 0.00019767647 -0.00016545253 -13.772289 0 1307252 -13.772289 -13.772289 -1.5357622e-05 -5.4065387e-05 9.6876192e-06 -1.6950992e-06 -13.772289 0 Loop time of 9.62075 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7722365482 -13.7722885489 -13.7722885489 Force two-norm initial, final = 0.0338861 4.1165e-07 Force max component initial, final = 0.0325559 1.75178e-07 Final line search alpha, max atom move = 0.5 8.75892e-08 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4061 | 9.4061 | 9.4061 | 0.0 | 97.77 Neigh | 0.011029 | 0.011029 | 0.011029 | 0.0 | 0.11 Comm | 0.052568 | 0.052568 | 0.052568 | 0.0 | 0.55 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.01 Other | | 0.1502 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137061 ave 137061 max 137061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137061 Ave neighs/atom = 1181.56 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307252 -13.771389 -13.771389 1.444718 -0.64492365 0.62447681 4.3546009 -13.771389 0 1307300 -13.771398 -13.771398 -0.14914588 -0.24252905 0.021554413 -0.22646299 -13.771398 0 1307400 -13.771399 -13.771399 -0.096421308 -0.1669112 -0.068198876 -0.054153846 -13.771399 0 1307500 -13.771399 -13.771399 -0.0076361782 -0.030151238 -0.0089973024 0.016240006 -13.771399 0 1307600 -13.771399 -13.771399 0.0015791271 -0.0021869143 -0.0023529858 0.0092772814 -13.771399 0 1307634 -13.771399 -13.771399 -0.00010710172 8.9375454e-05 -0.00028641265 -0.00012426795 -13.771399 0 Loop time of 5.71933 on 1 procs for 382 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7713891745 -13.7713992028 -13.7713992028 Force two-norm initial, final = 0.0146751 2.94122e-06 Force max component initial, final = 0.0141092 9.28041e-07 Final line search alpha, max atom move = 1 9.28041e-07 Iterations, force evaluations = 382 763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5911 | 5.5911 | 5.5911 | 0.0 | 97.76 Neigh | 0.007477 | 0.007477 | 0.007477 | 0.0 | 0.13 Comm | 0.031272 | 0.031272 | 0.031272 | 0.0 | 0.55 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.01 Other | | 0.08901 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137053 ave 137053 max 137053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137053 Ave neighs/atom = 1181.49 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307634 -13.771644 -13.771644 -0.37841242 0.21537266 -0.16927021 -1.1813397 -13.771644 0 1307700 -13.771644 -13.771644 0.082226638 0.083759983 0.080555524 0.082364407 -13.771644 0 1307800 -13.771644 -13.771644 -0.0015924285 -0.00458493 -0.0016818293 0.0014894738 -13.771644 0 1307900 -13.771644 -13.771644 0.0012810316 0.0013916562 -8.3171307e-05 0.0025346099 -13.771644 0 1308000 -13.771644 -13.771644 -0.00011524602 -0.0001929989 -0.00017653219 2.3793023e-05 -13.771644 0 1308100 -13.771644 -13.771644 -3.5510721e-06 1.0135958e-05 8.6430835e-06 -2.9432258e-05 -13.771644 0 1308200 -13.771644 -13.771644 5.1943908e-07 2.246592e-07 3.2415911e-07 1.0094989e-06 -13.771644 0 1308235 -13.771644 -13.771644 4.8023486e-06 4.7824806e-06 3.8103011e-06 5.8142642e-06 -13.771644 0 Loop time of 8.98962 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7716436051 -13.771644344 -13.771644344 Force two-norm initial, final = 0.00400034 2.73772e-08 Force max component initial, final = 0.00382782 1.88396e-08 Final line search alpha, max atom move = 1 1.88396e-08 Iterations, force evaluations = 601 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8003 | 8.8003 | 8.8003 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048569 | 0.048569 | 0.048569 | 0.0 | 0.54 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.01 Other | | 0.14 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137043 ave 137043 max 137043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137043 Ave neighs/atom = 1181.41 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308235 -13.773 -13.773 -2.1789641 1.0066674 -0.96945039 -6.5741093 -13.773 0 1308300 -13.773023 -13.773023 0.33797022 0.49507397 -0.052133609 0.57097029 -13.773023 0 1308400 -13.773023 -13.773023 0.0048978059 -0.018894143 -0.00093256102 0.034520122 -13.773023 0 1308500 -13.773023 -13.773023 -9.4089746e-05 -0.0041846736 0.0089300601 -0.0050276557 -13.773023 0 1308600 -13.773023 -13.773023 0.0014849383 0.0017378123 0.0017504521 0.00096655034 -13.773023 0 1308700 -13.773023 -13.773023 -0.00047015335 -0.00095172657 0.00043160535 -0.00089033883 -13.773023 0 1308800 -13.773023 -13.773023 -1.2292759e-05 1.5276128e-05 -6.1368547e-05 9.2141418e-06 -13.773023 0 1308900 -13.773023 -13.773023 -1.6299034e-06 1.2524435e-07 2.0937199e-06 -7.1086745e-06 -13.773023 0 1308956 -13.773023 -13.773023 1.0540486e-08 5.5325693e-07 -1.6987588e-07 -3.5175959e-07 -13.773023 0 Loop time of 10.7331 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7729997598 -13.7730232735 -13.7730232735 Force two-norm initial, final = 0.0221786 4.69215e-09 Force max component initial, final = 0.0213014 1.79249e-09 Final line search alpha, max atom move = 0.5 8.96244e-10 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.495 | 10.495 | 10.495 | 0.0 | 97.78 Neigh | 0.011025 | 0.011025 | 0.011025 | 0.0 | 0.10 Comm | 0.059045 | 0.059045 | 0.059045 | 0.0 | 0.55 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.01 Other | | 0.1676 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137003 ave 137003 max 137003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137003 Ave neighs/atom = 1181.06 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 : 1308956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308956 -13.775455 -13.775455 -3.8813588 1.8025748 -1.7394208 -11.70723 -13.775455 0 1309000 -13.775527 -13.775527 1.1343832 0.45881154 2.4790515 0.46528661 -13.775527 0 1309100 -13.775531 -13.775531 -0.019189284 -0.067785604 -0.038887982 0.049105735 -13.775531 0 1309200 -13.775531 -13.775531 -0.0036324968 -0.0056633563 -0.0030835565 -0.0021505777 -13.775531 0 1309300 -13.775531 -13.775531 -0.00016776797 0.00090287395 -0.000571623 -0.00083455486 -13.775531 0 1309400 -13.775531 -13.775531 6.983147e-05 -6.9534448e-05 6.9846052e-05 0.00020918281 -13.775531 0 1309500 -13.775531 -13.775531 2.0324775e-06 2.0745021e-06 -1.2679207e-06 5.2908511e-06 -13.775531 0 1309600 -13.775531 -13.775531 2.7327465e-06 -1.0450509e-05 8.5812418e-06 1.0067507e-05 -13.775531 0 1309662 -13.775531 -13.775531 1.5001399e-09 5.3529232e-08 -3.1933968e-08 -1.7094844e-08 -13.775531 0 Loop time of 10.5113 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7754546495 -13.775531128 -13.775531128 Force two-norm initial, final = 0.0395117 5.06284e-09 Force max component initial, final = 0.0379305 1.11441e-09 Final line search alpha, max atom move = 0.5 5.57206e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.268 | 10.268 | 10.268 | 0.0 | 97.69 Neigh | 0.021841 | 0.021841 | 0.021841 | 0.0 | 0.21 Comm | 0.057627 | 0.057627 | 0.057627 | 0.0 | 0.55 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.01 Other | | 0.1627 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137094 ave 137094 max 137094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137094 Ave neighs/atom = 1181.84 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 : 1309662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309662 -13.778994 -13.778994 -5.527901 2.4757487 -2.4954171 -16.564035 -13.778994 0 1309700 -13.779142 -13.779142 0.097749262 -0.38320288 -0.6604701 1.3369208 -13.779142 0 1309800 -13.77915 -13.77915 -0.028738171 -0.035430067 0.0029269827 -0.05371143 -13.77915 0 1309900 -13.77915 -13.77915 -0.020593352 -0.0097653213 0.0033591945 -0.05537393 -13.77915 0 1310000 -13.77915 -13.77915 -0.0073476195 -0.038461845 0.023884167 -0.0074651805 -13.77915 0 1310100 -13.77915 -13.77915 0.0030919774 -0.00092903111 0.0021381072 0.0080668561 -13.77915 0 1310200 -13.77915 -13.77915 -0.00097662143 0.0005414425 -0.00052477151 -0.0029465353 -13.77915 0 1310300 -13.77915 -13.77915 0.00074312045 -0.0023911768 0.00015601665 0.0044645215 -13.77915 0 1310400 -13.77915 -13.77915 -0.00054387807 -0.0010715047 -1.4496748e-06 -0.00055867989 -13.77915 0 1310500 -13.77915 -13.77915 -4.5828542e-05 -1.0516193e-06 -9.2557617e-05 -4.3876391e-05 -13.77915 0 1310600 -13.77915 -13.77915 -5.4229987e-06 -1.072006e-05 1.2113899e-07 -5.6700749e-06 -13.77915 0 1310700 -13.77915 -13.77915 -6.9434643e-08 -4.1949998e-09 -1.3870281e-07 -6.540612e-08 -13.77915 0 1310719 -13.77915 -13.77915 5.2737532e-11 6.17077e-09 4.6797134e-09 -1.0692271e-08 -13.77915 0 Loop time of 15.7264 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7789938258 -13.7791499304 -13.7791499304 Force two-norm initial, final = 0.0558827 1.7076e-10 Force max component initial, final = 0.0536581 4.35316e-11 Final line search alpha, max atom move = 0.5 2.17658e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.36 | 15.36 | 15.36 | 0.0 | 97.67 Neigh | 0.036533 | 0.036533 | 0.036533 | 0.0 | 0.23 Comm | 0.085979 | 0.085979 | 0.085979 | 0.0 | 0.55 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.01 Other | | 0.2428 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137010 ave 137010 max 137010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137010 Ave neighs/atom = 1181.12 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 : 1310719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310719 -13.783571 -13.783571 -7.0684614 3.1062015 -3.2982872 -21.013299 -13.783571 0 1310800 -13.783813 -13.783813 -0.2719373 -0.16262622 0.92765287 -1.5808385 -13.783813 0 1310900 -13.783826 -13.783826 0.00061944305 0.093145483 -0.0035793312 -0.087707822 -13.783826 0 1311000 -13.783826 -13.783826 0.024301961 -0.057442024 0.032598588 0.097749319 -13.783826 0 1311100 -13.783826 -13.783826 0.0068063821 0.0067069323 0.0073270081 0.006385206 -13.783826 0 1311200 -13.783826 -13.783826 -0.0023804988 -0.0026768482 -0.00132312 -0.0031415283 -13.783826 0 1311300 -13.783826 -13.783826 0.001018412 0.001059762 -5.0678484e-05 0.0020461524 -13.783826 0 1311400 -13.783826 -13.783826 -0.00039981988 1.6558189e-05 0.00041937736 -0.0016353952 -13.783826 0 1311431 -13.783826 -13.783826 -1.9873867e-05 -2.1591886e-05 -1.9058067e-05 -1.8971647e-05 -13.783826 0 Loop time of 10.5964 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7835705072 -13.7838257397 -13.7838257397 Force two-norm initial, final = 0.0709314 5.82332e-07 Force max component initial, final = 0.0680568 1.14661e-07 Final line search alpha, max atom move = 0.5 5.73307e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.344 | 10.344 | 10.344 | 0.0 | 97.62 Neigh | 0.029214 | 0.029214 | 0.029214 | 0.0 | 0.28 Comm | 0.058549 | 0.058549 | 0.058549 | 0.0 | 0.55 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.01 Other | | 0.1636 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136986 ave 136986 max 136986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136986 Ave neighs/atom = 1180.91 Neighbor list builds = 16 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 : 1311431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311431 -13.789075 -13.789075 -8.3062067 3.7264903 -4.0330106 -24.6121 -13.789075 0 1311500 -13.789423 -13.789423 0.085242656 1.2322719 0.85542471 -1.8319687 -13.789423 0 1311600 -13.789433 -13.789433 0.01835822 0.0076359588 -0.010359746 0.057798447 -13.789433 0 1311700 -13.789433 -13.789433 -0.047433057 -0.056237486 -0.052442215 -0.03361947 -13.789433 0 1311800 -13.789433 -13.789433 -0.049945889 -0.040573814 -0.035872219 -0.073391633 -13.789433 0 1311900 -13.789433 -13.789433 0.00013734112 0.011760112 0.011028487 -0.022376576 -13.789433 0 1312000 -13.789433 -13.789433 0.0038434742 0.0028755061 0.0022703026 0.0063846139 -13.789433 0 1312100 -13.789433 -13.789433 -7.8959966e-05 -0.00038897275 -0.00032558297 0.00047767582 -13.789433 0 1312150 -13.789433 -13.789433 -2.3703587e-08 8.4187028e-08 1.7208204e-07 -3.2737983e-07 -13.789433 0 Loop time of 10.7671 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7890745627 -13.789433041 -13.789433041 Force two-norm initial, final = 0.083208 3.60403e-08 Force max component initial, final = 0.0796908 6.16723e-09 Final line search alpha, max atom move = 0.5 3.08361e-09 Iterations, force evaluations = 719 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.489 | 10.489 | 10.489 | 0.0 | 97.42 Neigh | 0.048582 | 0.048582 | 0.048582 | 0.0 | 0.45 Comm | 0.061014 | 0.061014 | 0.061014 | 0.0 | 0.57 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.01 Other | | 0.1677 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137034 ave 137034 max 137034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137034 Ave neighs/atom = 1181.33 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 : 1312150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312150 -13.795272 -13.795272 -9.1604839 4.2668208 -4.7570806 -26.991192 -13.795272 0 1312200 -13.795697 -13.795697 -0.32845165 -0.47002698 0.11643558 -0.63176357 -13.795697 0 1312300 -13.795704 -13.795704 0.68439936 1.2086447 0.14803557 0.69651779 -13.795704 0 1312400 -13.795708 -13.795708 0.030974125 -0.26965665 -0.175758 0.53833703 -13.795708 0 1312500 -13.795709 -13.795709 0.087282729 0.20697857 0.07200608 -0.017136462 -13.795709 0 1312600 -13.795712 -13.795712 0.0041028079 0.0084505417 0.0032174287 0.00064045332 -13.795712 0 1312700 -13.795712 -13.795712 -0.00037859152 -4.239447e-05 -0.00058962365 -0.00050375644 -13.795712 0 1312800 -13.795712 -13.795712 1.8969372e-05 3.0107549e-05 1.1062968e-05 1.5737599e-05 -13.795712 0 1312856 -13.795712 -13.795712 -4.8552689e-09 -1.4166492e-07 1.7503639e-07 -4.793728e-08 -13.795712 0 Loop time of 10.5778 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7952715645 -13.7957117498 -13.7957117498 Force two-norm initial, final = 0.0915149 2.3207e-08 Force max component initial, final = 0.0873664 4.88827e-09 Final line search alpha, max atom move = 0.5 2.44414e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.308 | 10.308 | 10.308 | 0.0 | 97.45 Neigh | 0.044328 | 0.044328 | 0.044328 | 0.0 | 0.42 Comm | 0.059333 | 0.059333 | 0.059333 | 0.0 | 0.56 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.01 Other | | 0.1652 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137130 ave 137130 max 137130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137130 Ave neighs/atom = 1182.16 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 : 1312856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312856 -13.801721 -13.801721 -9.3103521 4.7290095 -5.2864754 -27.373591 -13.801721 0 1312900 -13.802141 -13.802141 0.47860014 0.42185457 2.1481419 -1.1341961 -13.802141 0 1313000 -13.802175 -13.802175 -0.23484543 -0.36428858 -0.609465 0.26921727 -13.802175 0 1313100 -13.802178 -13.802178 -0.070438984 0.093599785 0.050435778 -0.35535252 -13.802178 0 1313200 -13.80218 -13.80218 0.24043896 0.0053862124 0.35052165 0.36540902 -13.80218 0 1313300 -13.802182 -13.802182 0.053231125 0.10892432 0.043385234 0.0073838258 -13.802182 0 1313400 -13.802182 -13.802182 -0.0093552633 -0.011715934 -0.019962653 0.0036127965 -13.802182 0 1313500 -13.802182 -13.802182 0.0011541496 0.0020647136 0.0050417826 -0.0036440474 -13.802182 0 1313600 -13.802182 -13.802182 -0.0078461427 -0.0071796268 -0.0074433767 -0.0089154247 -13.802182 0 1313700 -13.802182 -13.802182 0.0025279715 -2.3135717e-05 -0.00029286411 0.0078999144 -13.802182 0 1313800 -13.802182 -13.802182 0.00032852753 0.0011013745 0.0011976181 -0.0013134101 -13.802182 0 1313900 -13.802182 -13.802182 -2.5447196e-05 -3.1617652e-05 -3.3764474e-05 -1.0959462e-05 -13.802182 0 1313911 -13.802182 -13.802182 -9.8436062e-07 -3.9667497e-07 -2.8601162e-07 -2.2703953e-06 -13.802182 0 Loop time of 15.7797 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8017208404 -13.8021817423 -13.8021817423 Force two-norm initial, final = 0.0932817 1.74349e-08 Force max component initial, final = 0.0885739 7.34686e-09 Final line search alpha, max atom move = 0.5 3.67343e-09 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.385 | 15.385 | 15.385 | 0.0 | 97.50 Neigh | 0.058987 | 0.058987 | 0.058987 | 0.0 | 0.37 Comm | 0.088395 | 0.088395 | 0.088395 | 0.0 | 0.56 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.01 Other | | 0.246 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137213 ave 137213 max 137213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137213 Ave neighs/atom = 1182.87 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 : 1313911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313911 -13.807675 -13.807675 -8.4280553 5.0547102 -5.5861135 -24.752763 -13.807675 0 1314000 -13.808049 -13.808049 -1.0857743 -0.36442232 -0.96334405 -1.9295566 -13.808049 0 1314100 -13.808055 -13.808055 -0.080712365 0.0067531218 -0.21553972 -0.033350502 -13.808055 0 1314200 -13.808055 -13.808055 0.02436867 0.048638939 0.040385004 -0.015917934 -13.808055 0 1314300 -13.808055 -13.808055 -0.024135786 -0.022595758 -0.036430837 -0.013380763 -13.808055 0 1314400 -13.808055 -13.808055 0.001338425 0.0025027818 0.0031363595 -0.0016238664 -13.808055 0 1314500 -13.808055 -13.808055 0.00014375056 -0.00017760709 -0.00064286917 0.0012517279 -13.808055 0 1314600 -13.808055 -13.808055 -0.00022305117 -0.00015165021 -7.8918681e-05 -0.00043858461 -13.808055 0 1314622 -13.808055 -13.808055 -3.2045223e-07 0.00014464381 -0.00012584714 -1.975803e-05 -13.808055 0 Loop time of 10.626 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8076749873 -13.8080547988 -13.8080547988 Force two-norm initial, final = 0.0853102 6.70152e-07 Force max component initial, final = 0.0800664 4.6765e-07 Final line search alpha, max atom move = 0.5 2.33825e-07 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.358 | 10.358 | 10.358 | 0.0 | 97.48 Neigh | 0.041236 | 0.041236 | 0.041236 | 0.0 | 0.39 Comm | 0.059354 | 0.059354 | 0.059354 | 0.0 | 0.56 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.01 Other | | 0.1661 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137246 ave 137246 max 137246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137246 Ave neighs/atom = 1183.16 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 : 1314622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314622 -13.812036 -13.812036 -6.0010234 5.1933004 -5.4333276 -17.763043 -13.812036 0 1314700 -13.812227 -13.812227 0.18863994 0.187188 0.18786316 0.19086864 -13.812227 0 1314800 -13.812233 -13.812233 0.042262631 0.046072645 0.063549996 0.017165252 -13.812233 0 1314900 -13.812233 -13.812233 -0.0094548608 -0.011846014 -0.0073494635 -0.0091691046 -13.812233 0 1315000 -13.812233 -13.812233 -0.0049001929 -0.0034835724 -0.0037001507 -0.0075168555 -13.812233 0 1315100 -13.812233 -13.812233 -8.5414055e-05 0.0013991342 0.0011713083 -0.0028266847 -13.812233 0 1315200 -13.812233 -13.812233 0.0037362968 0.0053428406 0.0065198996 -0.00065384992 -13.812233 0 1315300 -13.812233 -13.812233 0.0026942503 0.0025366496 0.0023553664 0.0031907347 -13.812233 0 1315400 -13.812233 -13.812233 3.5697611e-05 3.3451875e-05 5.505496e-05 1.8585999e-05 -13.812233 0 1315500 -13.812233 -13.812233 -1.6990264e-05 -4.4239762e-06 -9.4723634e-06 -3.7074454e-05 -13.812233 0 1315600 -13.812233 -13.812233 7.1572936e-07 -3.458985e-06 1.0672293e-06 4.5389437e-06 -13.812233 0 1315697 -13.812233 -13.812233 -2.4370901e-08 -6.1724045e-08 6.738218e-08 -7.8770838e-08 -13.812233 0 Loop time of 16.0597 on 1 procs for 1075 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8120358615 -13.8122326892 -13.8122326892 Force two-norm initial, final = 0.0635131 6.81274e-10 Force max component initial, final = 0.05744 2.54735e-10 Final line search alpha, max atom move = 1 2.54735e-10 Iterations, force evaluations = 1075 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.691 | 15.691 | 15.691 | 0.0 | 97.71 Neigh | 0.029118 | 0.029118 | 0.029118 | 0.0 | 0.18 Comm | 0.088137 | 0.088137 | 0.088137 | 0.0 | 0.55 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.00 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.01 Other | | 0.2498 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137310 ave 137310 max 137310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137310 Ave neighs/atom = 1183.71 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 : 1315697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315697 -13.813527 -13.813527 -1.8952798 5.0312228 -4.7795003 -5.937562 -13.813527 0 1315700 -13.81353 -13.81353 0.12646436 -1.3373288 1.5854987 0.13122312 -13.81353 0 1315800 -13.81355 -13.81355 0.019111226 -0.015447605 0.015428423 0.057352859 -13.81355 0 1315900 -13.81355 -13.81355 0.0010452073 0.0012712517 0.001749714 0.00011465622 -13.81355 0 1316000 -13.81355 -13.81355 9.8917109e-05 7.8272114e-05 8.5564714e-05 0.0001329145 -13.81355 0 1316078 -13.81355 -13.81355 -7.0368116e-06 -1.7092852e-05 -4.1138688e-06 9.6285918e-08 -13.81355 0 Loop time of 5.68085 on 1 procs for 381 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8135267906 -13.8135499237 -13.8135499237 Force two-norm initial, final = 0.029799 9.4101e-08 Force max component initial, final = 0.0191962 5.52504e-08 Final line search alpha, max atom move = 0.5 2.76252e-08 Iterations, force evaluations = 381 761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5504 | 5.5504 | 5.5504 | 0.0 | 97.70 Neigh | 0.01085 | 0.01085 | 0.01085 | 0.0 | 0.19 Comm | 0.030899 | 0.030899 | 0.030899 | 0.0 | 0.54 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.01 Other | | 0.08814 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137342 ave 137342 max 137342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137342 Ave neighs/atom = 1183.98 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 : 1316078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316078 -13.811251 -13.811251 3.5655866 4.3994284 -3.4829689 9.7803002 -13.811251 0 1316100 -13.811299 -13.811299 -0.18409839 -0.30264209 -0.33282541 0.083172331 -13.811299 0 1316200 -13.811306 -13.811306 -0.10096556 0.12700707 -0.042583028 -0.38732071 -13.811306 0 1316300 -13.811306 -13.811306 -0.05415975 -0.052294407 -0.084658381 -0.025526461 -13.811306 0 1316400 -13.811306 -13.811306 0.0060525648 -0.0020244163 -0.0075687062 0.027750817 -13.811306 0 1316500 -13.811306 -13.811306 0.0023678637 0.015150089 0.0013200439 -0.0093665419 -13.811306 0 1316600 -13.811306 -13.811306 -0.014099917 -0.011006047 -0.0059331834 -0.02536052 -13.811306 0 1316700 -13.811306 -13.811306 -0.0035226792 -0.0087850621 -0.0063692258 0.0045862503 -13.811306 0 1316800 -13.811306 -13.811306 -0.00078060254 -0.0012953989 -0.00056118529 -0.00048522342 -13.811306 0 1316900 -13.811306 -13.811306 -0.00013035799 -0.0001930332 -7.5238426e-05 -0.00012280234 -13.811306 0 1317000 -13.811306 -13.811306 -1.2428701e-05 -2.8389677e-05 3.9892409e-06 -1.2885666e-05 -13.811306 0 1317100 -13.811306 -13.811306 -7.2003407e-06 -1.8109824e-05 7.5797877e-06 -1.1070985e-05 -13.811306 0 1317135 -13.811306 -13.811306 6.4999309e-08 1.1230647e-07 2.6375732e-07 -1.8106586e-07 -13.811306 0 Loop time of 15.7272 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.811250807 -13.8113059001 -13.8113059001 Force two-norm initial, final = 0.0370541 1.12052e-08 Force max component initial, final = 0.0316179 2.42715e-09 Final line search alpha, max atom move = 0.5 1.21358e-09 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.384 | 15.384 | 15.384 | 0.0 | 97.82 Neigh | 0.01443 | 0.01443 | 0.01443 | 0.0 | 0.09 Comm | 0.085124 | 0.085124 | 0.085124 | 0.0 | 0.54 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.00 Modify | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 0.01 Other | | 0.2426 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137350 ave 137350 max 137350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137350 Ave neighs/atom = 1184.05 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 : 1317135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317135 -13.805358 -13.805358 9.0527991 3.2023511 -1.8984861 25.854532 -13.805358 0 1317200 -13.805713 -13.805713 -0.41564038 -0.35601141 -0.5356949 -0.35521483 -13.805713 0 1317300 -13.805719 -13.805719 0.040940081 0.065935669 0.042739897 0.014144676 -13.805719 0 1317400 -13.805719 -13.805719 0.087865754 -0.14848535 0.20345666 0.20862596 -13.805719 0 1317500 -13.80572 -13.80572 -0.061826192 -0.12084815 -0.073223408 0.0085929853 -13.80572 0 1317600 -13.80572 -13.80572 0.020458624 -0.016829969 0.012562753 0.065643088 -13.80572 0 1317700 -13.80572 -13.80572 0.0046449739 0.0043550799 0.0067633177 0.0028165242 -13.80572 0 1317800 -13.80572 -13.80572 -0.00023852689 0.0016916122 0.01397498 -0.016382173 -13.80572 0 1317900 -13.80572 -13.80572 -0.00059357304 -0.00013246695 3.2705028e-05 -0.0016809572 -13.80572 0 1318000 -13.80572 -13.80572 1.3743829e-05 1.2295974e-05 2.9395543e-05 -4.6003005e-07 -13.80572 0 1318100 -13.80572 -13.80572 1.8368989e-06 1.6136103e-07 9.486316e-07 4.4007042e-06 -13.80572 0 1318192 -13.80572 -13.80572 9.296476e-11 3.8879805e-10 -1.1027301e-10 3.6923509e-13 -13.80572 0 Loop time of 15.7903 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.805357764 -13.8057197457 -13.8057197457 Force two-norm initial, final = 0.0862662 2.85191e-10 Force max component initial, final = 0.0835921 6.32163e-11 Final line search alpha, max atom move = 0.5 3.16081e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.419 | 15.419 | 15.419 | 0.0 | 97.65 Neigh | 0.040309 | 0.040309 | 0.040309 | 0.0 | 0.26 Comm | 0.086255 | 0.086255 | 0.086255 | 0.0 | 0.55 Output | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.00 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.01 Other | | 0.2439 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137302 ave 137302 max 137302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137302 Ave neighs/atom = 1183.64 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 : 1318192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318192 -13.797041 -13.797041 13.27456 1.6956412 -0.41461004 38.542648 -13.797041 0 1318200 -13.79756 -13.79756 -1.7078814 -1.163262 -1.0789585 -2.8814237 -13.79756 0 1318300 -13.797789 -13.797789 0.37415225 0.39065931 0.36062736 0.37117007 -13.797789 0 1318400 -13.797794 -13.797794 -0.075359267 0.081889706 -0.23491263 -0.073054873 -13.797794 0 1318500 -13.797797 -13.797797 0.085309747 0.14543626 -0.013489441 0.12398242 -13.797797 0 1318600 -13.797801 -13.797801 -0.12143255 -0.12687821 -0.39485225 0.1574328 -13.797801 0 1318700 -13.797801 -13.797801 -0.0042672027 0.020732333 -0.0033901061 -0.030143835 -13.797801 0 1318800 -13.797801 -13.797801 0.000962044 0.0084666109 0.000866428 -0.0064469069 -13.797801 0 1318900 -13.797801 -13.797801 5.1168199e-05 -2.326596e-06 0.00034118855 -0.00018535736 -13.797801 0 1319000 -13.797801 -13.797801 9.2756674e-06 -2.1304715e-05 -1.1839388e-05 6.0971105e-05 -13.797801 0 1319100 -13.797801 -13.797801 3.9532285e-09 9.6278141e-09 1.8837315e-08 -1.6605444e-08 -13.797801 0 1319127 -13.797801 -13.797801 -2.3780889e-09 -3.3820796e-09 8.293211e-10 -4.5815082e-09 -13.797801 0 Loop time of 13.9452 on 1 procs for 935 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7970405027 -13.7978011991 -13.7978011991 Force two-norm initial, final = 0.127451 2.43052e-11 Force max component initial, final = 0.12465 1.48157e-11 Final line search alpha, max atom move = 1 1.48157e-11 Iterations, force evaluations = 935 1867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.585 | 13.585 | 13.585 | 0.0 | 97.42 Neigh | 0.067005 | 0.067005 | 0.067005 | 0.0 | 0.48 Comm | 0.078166 | 0.078166 | 0.078166 | 0.0 | 0.56 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.01 Other | | 0.214 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137222 ave 137222 max 137222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137222 Ave neighs/atom = 1182.95 Neighbor list builds = 37 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 : 1319127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319127 -13.787757 -13.787757 15.479897 0.12500148 0.60986887 45.70482 -13.787757 0 1319200 -13.788763 -13.788763 -0.0032584998 -0.21954388 0.046558291 0.16321009 -13.788763 0 1319300 -13.788781 -13.788781 -0.26855101 -0.67265172 0.033010232 -0.16601153 -13.788781 0 1319400 -13.788781 -13.788781 0.054480824 -0.024465048 0.11064392 0.077263604 -13.788781 0 1319500 -13.788782 -13.788782 0.019361152 0.10566775 -0.015212129 -0.032372165 -13.788782 0 1319600 -13.788782 -13.788782 0.035822175 0.034119899 0.061062349 0.012284277 -13.788782 0 1319655 -13.788782 -13.788782 0.0012335888 0.00078590946 0.00072018831 0.0021946687 -13.788782 0 Loop time of 7.95886 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 = -13.7877574955 -13.7887817502 -13.7887817502 Force two-norm initial, final = 0.150978 1.10577e-05 Force max component initial, final = 0.147873 7.10009e-06 Final line search alpha, max atom move = 1 7.10009e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7246 | 7.7246 | 7.7246 | 0.0 | 97.06 Neigh | 0.063683 | 0.063683 | 0.063683 | 0.0 | 0.80 Comm | 0.046675 | 0.046675 | 0.046675 | 0.0 | 0.59 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.01 Other | | 0.1233 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137174 ave 137174 max 137174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137174 Ave neighs/atom = 1182.53 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 : 1319655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319655 -13.778582 -13.778582 15.851688 -1.2302518 1.1622497 47.623066 -13.778582 0 1319700 -13.779624 -13.779624 -2.4767519 -0.36966437 0.72120455 -7.781796 -13.779624 0 1319800 -13.779664 -13.779664 -0.2919441 -0.49893386 -0.47241716 0.095518727 -13.779664 0 1319900 -13.779664 -13.779664 -0.01937823 -0.0090854116 -0.020839354 -0.028209925 -13.779664 0 1320000 -13.779664 -13.779664 -0.029086079 -0.042010645 -0.014844846 -0.030402745 -13.779664 0 1320100 -13.779665 -13.779665 -0.00047788418 -0.0012831641 -8.1125825e-05 -6.936258e-05 -13.779665 0 1320200 -13.779665 -13.779665 3.0002223e-05 1.8135169e-05 1.7447175e-05 5.4424325e-05 -13.779665 0 1320300 -13.779665 -13.779665 2.6485443e-07 2.4247174e-06 1.1378912e-06 -2.7680454e-06 -13.779665 0 1320400 -13.779665 -13.779665 -7.8154119e-08 5.9606323e-08 -1.080951e-07 -1.8597358e-07 -13.779665 0 1320463 -13.779665 -13.779665 4.2391998e-08 1.3399454e-07 9.9332875e-08 -1.0615142e-07 -13.779665 0 Loop time of 12.0981 on 1 procs for 808 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7785823313 -13.7796645969 -13.7796645969 Force two-norm initial, final = 0.157383 6.47494e-10 Force max component initial, final = 0.154155 4.34014e-10 Final line search alpha, max atom move = 1 4.34014e-10 Iterations, force evaluations = 808 1613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.766 | 11.766 | 11.766 | 0.0 | 97.26 Neigh | 0.073293 | 0.073293 | 0.073293 | 0.0 | 0.61 Comm | 0.069282 | 0.069282 | 0.069282 | 0.0 | 0.57 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.01 Other | | 0.1881 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137454 ave 137454 max 137454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137454 Ave neighs/atom = 1184.95 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 : 1320463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320463 -13.77011 -13.77011 15.005977 -2.10921 1.3894152 45.737724 -13.77011 0 1320500 -13.771027 -13.771027 0.83019379 -0.35015757 2.3180766 0.52266235 -13.771027 0 1320600 -13.771092 -13.771092 -0.20963065 -0.15341929 0.034923286 -0.51039595 -13.771092 0 1320700 -13.771094 -13.771094 -0.041721544 0.39403036 -0.26607938 -0.25311561 -13.771094 0 1320800 -13.771095 -13.771095 -0.031083063 -0.1922943 0.10407509 -0.0050299832 -13.771095 0 1320900 -13.771096 -13.771096 0.0049997643 0.0037968309 0.0027254514 0.0084770104 -13.771096 0 1321000 -13.771096 -13.771096 -0.0010971756 0.0027324158 0.0017977654 -0.007821708 -13.771096 0 1321100 -13.771096 -13.771096 -2.1022913e-05 -3.0487463e-05 -3.4156396e-05 1.5751207e-06 -13.771096 0 1321200 -13.771096 -13.771096 1.696737e-06 -8.5095703e-07 1.3219024e-06 4.6192657e-06 -13.771096 0 1321300 -13.771096 -13.771096 9.5986359e-08 8.5383818e-08 8.631926e-08 1.16256e-07 -13.771096 0 1321400 -13.771096 -13.771096 2.3318402e-08 3.2333266e-08 3.3710351e-08 3.9115886e-09 -13.771096 0 1321500 -13.771096 -13.771096 -1.3203015e-10 -2.0879578e-10 -3.0467934e-10 1.1738467e-10 -13.771096 0 1321521 -13.771096 -13.771096 -1.9799887e-10 -1.7390161e-10 -1.8902701e-10 -2.3106799e-10 -13.771096 0 Loop time of 15.8275 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7701100365 -13.7710959697 -13.7710959697 Force two-norm initial, final = 0.151281 2.22699e-12 Force max component initial, final = 0.148129 7.48319e-13 Final line search alpha, max atom move = 0.5 3.7416e-13 Iterations, force evaluations = 1058 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.425 | 15.425 | 15.425 | 0.0 | 97.46 Neigh | 0.066583 | 0.066583 | 0.066583 | 0.0 | 0.42 Comm | 0.088956 | 0.088956 | 0.088956 | 0.0 | 0.56 Output | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.00 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.01 Other | | 0.2455 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137053 ave 137053 max 137053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137053 Ave neighs/atom = 1181.49 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 : 1321521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321521 -13.774142 -13.774142 -4.87995 -1.0696935 1.2903404 -14.860497 -13.774142 0 1321600 -13.774265 -13.774265 0.079988157 0.015315952 -0.029677368 0.25432589 -13.774265 0 1321700 -13.774266 -13.774266 -0.04076112 -0.037416662 -0.039239184 -0.045627515 -13.774266 0 1321800 -13.774266 -13.774266 0.016578227 -0.010779598 0.0056934369 0.054820842 -13.774266 0 1321900 -13.774266 -13.774266 0.10955586 0.1367599 0.15410209 0.037805592 -13.774266 0 1322000 -13.774266 -13.774266 -0.0016895427 -0.0036358935 -0.0032967131 0.0018639784 -13.774266 0 1322001 -13.774266 -13.774266 0.0016145618 0.00099816067 0.00081723806 0.0030282867 -13.774266 0 Loop time of 7.17387 on 1 procs for 480 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7741420459 -13.7742660139 -13.7742660139 Force two-norm initial, final = 0.0493816 1.09996e-05 Force max component initial, final = 0.0481525 9.81268e-06 Final line search alpha, max atom move = 1 9.81268e-06 Iterations, force evaluations = 480 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0054 | 7.0054 | 7.0054 | 0.0 | 97.65 Neigh | 0.016429 | 0.016429 | 0.016429 | 0.0 | 0.23 Comm | 0.039781 | 0.039781 | 0.039781 | 0.0 | 0.55 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.01 Other | | 0.1116 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137053 ave 137053 max 137053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137053 Ave neighs/atom = 1181.49 Neighbor list builds = 9 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322001 -13.765839 -13.765839 13.36098 -2.7311312 1.826259 40.987814 -13.765839 0 1322100 -13.766632 -13.766632 -0.56001842 -0.48011034 -0.97816819 -0.22177674 -13.766632 0 1322200 -13.766633 -13.766633 -0.0013819639 0.14451116 -0.11051146 -0.038145583 -13.766633 0 1322300 -13.766633 -13.766633 -0.1217224 -0.1993814 -0.055442685 -0.1103431 -13.766633 0 1322400 -13.766633 -13.766633 -0.0037879195 -0.0068302684 -0.0016019685 -0.0029315215 -13.766633 0 1322500 -13.766633 -13.766633 -0.00089858814 -0.0016743276 0.00014113261 -0.0011625694 -13.766633 0 1322600 -13.766633 -13.766633 -0.00073870834 0.00034097106 -0.0010456761 -0.0015114199 -13.766633 0 1322619 -13.766633 -13.766633 0.00082559922 0.0020002301 0.00044854395 2.8023621e-05 -13.766633 0 Loop time of 9.47742 on 1 procs for 618 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7658394069 -13.7666334015 -13.7666334015 Force two-norm initial, final = 0.135787 6.66635e-06 Force max component initial, final = 0.132787 6.48366e-06 Final line search alpha, max atom move = 1 6.48366e-06 Iterations, force evaluations = 618 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2246 | 9.2246 | 9.2246 | 0.0 | 97.33 Neigh | 0.055149 | 0.055149 | 0.055149 | 0.0 | 0.58 Comm | 0.053015 | 0.053015 | 0.053015 | 0.0 | 0.56 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.00 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.01 Other | | 0.1439 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136981 ave 136981 max 136981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136981 Ave neighs/atom = 1180.87 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 : 1322619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322619 -13.759389 -13.759389 11.626877 -2.7970706 1.6204199 36.057281 -13.759389 0 1322700 -13.759976 -13.759976 0.26502907 -0.23529156 -0.24138545 1.2717642 -13.759976 0 1322800 -13.760003 -13.760003 -0.071079825 -0.02330264 -0.02188389 -0.16805294 -13.760003 0 1322900 -13.760004 -13.760004 -0.0052357607 -0.0073874764 0.0023104605 -0.010630266 -13.760004 0 1323000 -13.760004 -13.760004 -3.0101312e-05 0.0018856441 0.00092110271 -0.0028970508 -13.760004 0 1323100 -13.760004 -13.760004 -0.0017390012 -0.0028489994 -0.001492877 -0.00087512707 -13.760004 0 1323200 -13.760004 -13.760004 0.00012512814 -0.00032393611 0.00034150595 0.00035781458 -13.760004 0 1323300 -13.760004 -13.760004 1.9050658e-05 2.6258594e-05 3.5937901e-05 -5.0445195e-06 -13.760004 0 1323400 -13.760004 -13.760004 2.4664174e-06 3.1768169e-06 3.20652e-06 1.0159153e-06 -13.760004 0 1323460 -13.760004 -13.760004 2.7746368e-07 2.5919216e-07 2.6023756e-07 3.1296132e-07 -13.760004 0 Loop time of 12.8203 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 = -13.7593888583 -13.760003589 -13.760003589 Force two-norm initial, final = 0.119545 1.71423e-09 Force max component initial, final = 0.116868 1.01435e-09 Final line search alpha, max atom move = 1 1.01435e-09 Iterations, force evaluations = 841 1679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.521 | 12.521 | 12.521 | 0.0 | 97.66 Neigh | 0.036286 | 0.036286 | 0.036286 | 0.0 | 0.28 Comm | 0.069018 | 0.069018 | 0.069018 | 0.0 | 0.54 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.01 Other | | 0.1933 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136919 ave 136919 max 136919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136919 Ave neighs/atom = 1180.34 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 : 1323460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323460 -13.754018 -13.754018 9.7141522 -2.641608 1.3806872 30.403377 -13.754018 0 1323500 -13.754434 -13.754434 1.8141728 2.226082 3.6651324 -0.44869583 -13.754434 0 1323600 -13.754457 -13.754457 -0.28092835 -0.39361814 0.037540238 -0.48670714 -13.754457 0 1323700 -13.754457 -13.754457 -0.03101426 -0.064372934 -0.0056325023 -0.023037345 -13.754457 0 1323800 -13.754457 -13.754457 -0.0027056338 0.00091456566 -5.5387317e-05 -0.0089760797 -13.754457 0 1323900 -13.754457 -13.754457 0.0070478806 0.0089922758 0.005501005 0.006650361 -13.754457 0 1324000 -13.754457 -13.754457 -0.0013373994 -0.001266134 -0.0013259149 -0.0014201493 -13.754457 0 1324100 -13.754457 -13.754457 0.00010272486 3.8359893e-05 0.00012126723 0.00014854745 -13.754457 0 1324200 -13.754457 -13.754457 -7.3644644e-06 -1.8564479e-05 -1.6399304e-05 1.2870389e-05 -13.754457 0 1324300 -13.754457 -13.754457 7.573517e-08 -2.6693234e-07 8.8945373e-07 -3.9531588e-07 -13.754457 0 1324317 -13.754457 -13.754457 2.5054627e-07 3.2879626e-07 2.2413613e-07 1.9870642e-07 -13.754457 0 Loop time of 12.746 on 1 procs for 857 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7540177439 -13.7544574944 -13.7544574944 Force two-norm initial, final = 0.100878 1.45709e-09 Force max component initial, final = 0.0985843 1.06657e-09 Final line search alpha, max atom move = 1 1.06657e-09 Iterations, force evaluations = 857 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.44 | 12.44 | 12.44 | 0.0 | 97.60 Neigh | 0.036782 | 0.036782 | 0.036782 | 0.0 | 0.29 Comm | 0.070143 | 0.070143 | 0.070143 | 0.0 | 0.55 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.00 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.01 Other | | 0.1975 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136927 ave 136927 max 136927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136927 Ave neighs/atom = 1180.41 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 : 1324317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324317 -13.74972 -13.74972 7.7759454 -2.2863684 1.1331019 24.481103 -13.74972 0 1324400 -13.750006 -13.750006 -0.073839387 -0.15749164 -0.035363248 -0.028663272 -13.750006 0 1324500 -13.750008 -13.750008 0.019595164 0.031392371 0.03006138 -0.0026682582 -13.750008 0 1324600 -13.750008 -13.750008 -0.032348056 -0.02390708 -0.054833069 -0.01830402 -13.750008 0 1324700 -13.750008 -13.750008 0.00041741711 -0.0041122724 0.0085329206 -0.0031683968 -13.750008 0 1324800 -13.750008 -13.750008 -0.00018306916 -0.00016781233 -0.00018303891 -0.00019835624 -13.750008 0 1324900 -13.750008 -13.750008 8.2684019e-07 -1.4337232e-06 -3.4025172e-06 7.316761e-06 -13.750008 0 1325000 -13.750008 -13.750008 2.8407223e-07 3.8655165e-07 3.099574e-07 1.5570763e-07 -13.750008 0 1325100 -13.750008 -13.750008 -2.6832397e-07 -1.4543901e-07 -1.4946958e-07 -5.1006332e-07 -13.750008 0 1325189 -13.750008 -13.750008 1.8394511e-08 1.8734696e-08 1.9720814e-08 1.6728023e-08 -13.750008 0 Loop time of 12.9339 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 = -13.7497199964 -13.7500080908 -13.7500080908 Force two-norm initial, final = 0.0812807 1.0738e-10 Force max component initial, final = 0.0794098 6.39859e-11 Final line search alpha, max atom move = 1 6.39859e-11 Iterations, force evaluations = 872 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.621 | 12.621 | 12.621 | 0.0 | 97.58 Neigh | 0.039737 | 0.039737 | 0.039737 | 0.0 | 0.31 Comm | 0.071522 | 0.071522 | 0.071522 | 0.0 | 0.55 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.01 Other | | 0.2003 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136871 ave 136871 max 136871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136871 Ave neighs/atom = 1179.92 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 : 1325189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325189 -13.74647 -13.74647 5.8692513 -1.8332548 0.85868646 18.582322 -13.74647 0 1325200 -13.746604 -13.746604 0.83077714 1.6063958 0.0075380565 0.87839759 -13.746604 0 1325300 -13.746637 -13.746637 0.33023565 0.45196379 0.25234791 0.28639524 -13.746637 0 1325400 -13.746638 -13.746638 -0.018046155 -0.020315651 -0.013912128 -0.019910687 -13.746638 0 1325500 -13.746638 -13.746638 0.046933056 0.022562183 0.015757359 0.10247963 -13.746638 0 1325600 -13.746638 -13.746638 -0.0038393652 -0.0061755012 -0.0057396363 0.00039704183 -13.746638 0 1325652 -13.746638 -13.746638 0.00058656208 0.0010885872 0.0010786979 -0.0004075989 -13.746638 0 Loop time of 6.95818 on 1 procs for 463 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7464700018 -13.7466376824 -13.7466376824 Force two-norm initial, final = 0.0617245 5.80521e-06 Force max component initial, final = 0.0602938 3.53302e-06 Final line search alpha, max atom move = 1 3.53302e-06 Iterations, force evaluations = 463 925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7853 | 6.7853 | 6.7853 | 0.0 | 97.52 Neigh | 0.025235 | 0.025235 | 0.025235 | 0.0 | 0.36 Comm | 0.03871 | 0.03871 | 0.03871 | 0.0 | 0.56 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.01 Other | | 0.1082 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136839 ave 136839 max 136839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136839 Ave neighs/atom = 1179.65 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 : 1325652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325652 -13.744239 -13.744239 4.0043014 -1.2853453 0.57340734 12.724842 -13.744239 0 1325700 -13.744313 -13.744313 0.40363822 0.54383075 0.77277042 -0.1056865 -13.744313 0 1325800 -13.744316 -13.744316 0.066722606 0.04602821 0.48660949 -0.33246988 -13.744316 0 1325900 -13.744318 -13.744318 -0.26516853 -0.18502694 -0.35714518 -0.25333346 -13.744318 0 1326000 -13.744318 -13.744318 0.060102815 -0.10264668 0.077621646 0.20533348 -13.744318 0 1326100 -13.744319 -13.744319 -0.00376598 -0.0022405896 -0.0082115612 -0.00084578919 -13.744319 0 1326200 -13.744319 -13.744319 0.0049127464 0.0091911596 -0.0056542556 0.011201335 -13.744319 0 1326300 -13.744319 -13.744319 0.0018588403 0.0024301411 0.0036803791 -0.00053399928 -13.744319 0 1326400 -13.744319 -13.744319 0.00085976812 0.00080989307 0.0012566856 0.00051272564 -13.744319 0 1326415 -13.744319 -13.744319 -0.00049994328 -8.5126628e-05 -0.0005028577 -0.00091184551 -13.744319 0 Loop time of 11.347 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 = -13.7442386948 -13.7443186353 -13.7443186353 Force two-norm initial, final = 0.0422791 3.39819e-06 Force max component initial, final = 0.0412977 2.95934e-06 Final line search alpha, max atom move = 1 2.95934e-06 Iterations, force evaluations = 763 1523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.086 | 11.086 | 11.086 | 0.0 | 97.70 Neigh | 0.019503 | 0.019503 | 0.019503 | 0.0 | 0.17 Comm | 0.062679 | 0.062679 | 0.062679 | 0.0 | 0.55 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.01 Other | | 0.1775 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136863 ave 136863 max 136863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136863 Ave neighs/atom = 1179.85 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 : 1326415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326415 -13.743001 -13.743001 2.195397 -0.74853642 0.31073628 7.023991 -13.743001 0 1326500 -13.743025 -13.743025 0.19173185 0.51119495 -0.16881661 0.23281721 -13.743025 0 1326600 -13.743026 -13.743026 -0.024110076 0.0050636569 -0.00044376637 -0.076950118 -13.743026 0 1326700 -13.743026 -13.743026 -0.00042766154 -0.0057353348 0.0082133574 -0.0037610073 -13.743026 0 1326800 -13.743026 -13.743026 -0.0017717164 -0.0047787798 -0.0037058924 0.003169523 -13.743026 0 1326900 -13.743026 -13.743026 -7.4628285e-05 -6.1908612e-05 -5.8837907e-05 -0.00010313834 -13.743026 0 1327000 -13.743026 -13.743026 2.0602265e-05 1.8892041e-06 4.3905382e-05 1.6012208e-05 -13.743026 0 1327100 -13.743026 -13.743026 5.6761269e-06 -6.3565956e-06 1.417706e-05 9.2079158e-06 -13.743026 0 1327120 -13.743026 -13.743026 5.4425822e-08 4.4674361e-07 -1.5581522e-07 -1.2765091e-07 -13.743026 0 Loop time of 10.4884 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.743000816 -13.7430256671 -13.7430256671 Force two-norm initial, final = 0.0233526 2.12699e-09 Force max component initial, final = 0.0227996 1.45025e-09 Final line search alpha, max atom move = 0.5 7.25127e-10 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.255 | 10.255 | 10.255 | 0.0 | 97.77 Neigh | 0.011239 | 0.011239 | 0.011239 | 0.0 | 0.11 Comm | 0.057642 | 0.057642 | 0.057642 | 0.0 | 0.55 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.01 Other | | 0.1638 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136863 ave 136863 max 136863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136863 Ave neighs/atom = 1179.85 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327120 -13.742742 -13.742742 0.49180412 -0.12413457 0.069129214 1.5304177 -13.742742 0 1327200 -13.742743 -13.742743 -0.014704702 0.013112033 -0.037950675 -0.019275465 -13.742743 0 1327300 -13.742743 -13.742743 0.0022219268 0.014104305 -0.0052239459 -0.0022145785 -13.742743 0 1327400 -13.742743 -13.742743 0.00019619499 0.001677994 -0.00075752936 -0.00033187962 -13.742743 0 1327500 -13.742743 -13.742743 4.4075595e-06 8.2457602e-06 -2.0494558e-07 5.181864e-06 -13.742743 0 1327600 -13.742743 -13.742743 1.3961654e-06 3.0257938e-06 3.3917473e-06 -2.229045e-06 -13.742743 0 1327700 -13.742743 -13.742743 -4.8643852e-10 -3.0496876e-10 -6.9504128e-10 -4.5930551e-10 -13.742743 0 1327751 -13.742743 -13.742743 4.3328358e-11 -3.6970003e-11 8.8518728e-11 7.843635e-11 -13.742743 0 Loop time of 9.39332 on 1 procs for 631 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7427420724 -13.7427432611 -13.7427432611 Force two-norm initial, final = 0.00507578 4.10359e-13 Force max component initial, final = 0.00496812 2.87359e-13 Final line search alpha, max atom move = 1 2.87359e-13 Iterations, force evaluations = 631 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1944 | 9.1944 | 9.1944 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050691 | 0.050691 | 0.050691 | 0.0 | 0.54 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.01 Other | | 0.1474 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136753 ave 136753 max 136753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136753 Ave neighs/atom = 1178.91 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327751 -13.74346 -13.74346 -1.1889886 0.43395973 -0.16837055 -3.8325551 -13.74346 0 1327800 -13.743467 -13.743467 -0.33826871 -0.0083033181 -0.33505901 -0.6714438 -13.743467 0 1327900 -13.743468 -13.743468 0.012408464 0.074348051 0.017315964 -0.054438622 -13.743468 0 1328000 -13.743468 -13.743468 0.005793049 0.0086678623 0.0051995646 0.00351172 -13.743468 0 1328100 -13.743468 -13.743468 0.0047758998 0.0044656782 0.0013605798 0.0085014413 -13.743468 0 1328200 -13.743468 -13.743468 -0.0014051703 -0.0041898755 -0.0040571864 0.0040315511 -13.743468 0 1328300 -13.743468 -13.743468 -0.00019491534 6.8352944e-07 2.203105e-05 -0.00060746061 -13.743468 0 1328400 -13.743468 -13.743468 0.00069087256 0.00061612467 0.00060083946 0.00085565356 -13.743468 0 1328457 -13.743468 -13.743468 -2.0841167e-09 9.8282656e-06 -1.0168683e-05 3.341654e-07 -13.743468 0 Loop time of 10.495 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7434600149 -13.7434676901 -13.7434676901 Force two-norm initial, final = 0.0127514 2.00947e-07 Force max component initial, final = 0.0124417 4.0866e-08 Final line search alpha, max atom move = 0.5 2.0433e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.27 | 10.27 | 10.27 | 0.0 | 97.85 Neigh | 0.0038218 | 0.0038218 | 0.0038218 | 0.0 | 0.04 Comm | 0.057281 | 0.057281 | 0.057281 | 0.0 | 0.55 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.01 Other | | 0.1633 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136761 ave 136761 max 136761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136761 Ave neighs/atom = 1178.97 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328457 -13.745165 -13.745165 -2.84049 0.95631202 -0.42886183 -9.0489201 -13.745165 0 1328500 -13.745204 -13.745204 -0.16968002 -0.26321824 0.22538879 -0.47121061 -13.745204 0 1328600 -13.745207 -13.745207 -0.11018509 -0.25257286 0.031181198 -0.1091636 -13.745207 0 1328700 -13.745208 -13.745208 -0.043418472 0.073009601 -0.20560596 0.0023409437 -13.745208 0 1328800 -13.745208 -13.745208 -0.083608388 -0.11203892 -0.02234697 -0.11643927 -13.745208 0 1328900 -13.745208 -13.745208 0.0025725024 0.0023617361 0.002236078 0.0031196932 -13.745208 0 1329000 -13.745208 -13.745208 -0.00068101937 -0.001220593 -0.0013492194 0.00052675423 -13.745208 0 1329100 -13.745208 -13.745208 7.3554435e-05 0.00025126854 0.00022916745 -0.00025977269 -13.745208 0 1329163 -13.745208 -13.745208 7.0364485e-09 6.6381249e-07 -7.0727868e-07 6.4575542e-08 -13.745208 0 Loop time of 10.5031 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7451648774 -13.7452084853 -13.7452084853 Force two-norm initial, final = 0.0300874 2.12622e-08 Force max component initial, final = 0.0293742 5.94741e-09 Final line search alpha, max atom move = 0.5 2.9737e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.267 | 10.267 | 10.267 | 0.0 | 97.75 Neigh | 0.014741 | 0.014741 | 0.014741 | 0.0 | 0.14 Comm | 0.05745 | 0.05745 | 0.05745 | 0.0 | 0.55 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.01 Other | | 0.163 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136785 ave 136785 max 136785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136785 Ave neighs/atom = 1179.18 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 : 1329163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329163 -13.747877 -13.747877 -4.4812607 1.438559 -0.67904691 -14.203294 -13.747877 0 1329200 -13.747979 -13.747979 0.64859337 0.61199497 0.64027694 0.69350819 -13.747979 0 1329300 -13.747985 -13.747985 0.14881339 0.13327744 0.37325443 -0.060091701 -13.747985 0 1329400 -13.747986 -13.747986 -0.0060334062 0.12264994 0.0088658874 -0.14961605 -13.747986 0 1329500 -13.747986 -13.747986 -0.025218949 0.036030247 -0.084230608 -0.027456485 -13.747986 0 1329600 -13.747986 -13.747986 0.020003451 0.03326843 0.0077316085 0.019010316 -13.747986 0 1329700 -13.747986 -13.747986 -0.0015244139 0.0063613725 -0.0035428261 -0.0073917882 -13.747986 0 1329800 -13.747986 -13.747986 -0.0012956931 -0.0010507659 -0.0021453592 -0.00069095412 -13.747986 0 1329900 -13.747986 -13.747986 -4.2209521e-05 0.00026228038 -0.00016450468 -0.00022440426 -13.747986 0 1330000 -13.747986 -13.747986 -5.6262897e-05 -9.9793102e-05 3.4176563e-05 -0.00010317215 -13.747986 0 1330100 -13.747986 -13.747986 -4.9609908e-06 -5.0339473e-05 -5.1986072e-05 8.7442573e-05 -13.747986 0 1330200 -13.747986 -13.747986 1.6496294e-05 5.5897204e-05 -2.7658239e-05 2.1249915e-05 -13.747986 0 1330220 -13.747986 -13.747986 -4.7456981e-08 2.0220809e-07 -2.3820801e-07 -1.0637103e-07 -13.747986 0 Loop time of 15.6853 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7478769254 -13.747985781 -13.747985781 Force two-norm initial, final = 0.0471974 7.33837e-08 Force max component initial, final = 0.0461005 1.25066e-08 Final line search alpha, max atom move = 0.5 6.25332e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.337 | 15.337 | 15.337 | 0.0 | 97.78 Neigh | 0.018603 | 0.018603 | 0.018603 | 0.0 | 0.12 Comm | 0.085488 | 0.085488 | 0.085488 | 0.0 | 0.55 Output | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.00 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.01 Other | | 0.243 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136753 ave 136753 max 136753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136753 Ave neighs/atom = 1178.91 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 : 1330220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330220 -13.751625 -13.751625 -6.0904156 1.8337013 -0.90250216 -19.202446 -13.751625 0 1330300 -13.751825 -13.751825 -0.12016829 -1.6221422 0.21171315 1.0499242 -13.751825 0 1330400 -13.751827 -13.751827 -0.018679289 -0.022037927 0.038802825 -0.072802763 -13.751827 0 1330500 -13.751827 -13.751827 -0.01635561 0.019121298 -0.016389539 -0.051798591 -13.751827 0 1330600 -13.751827 -13.751827 -0.00030303239 0.0020418303 -0.0024269319 -0.00052399551 -13.751827 0 1330700 -13.751827 -13.751827 -0.0004931262 -0.00027053144 -0.00030632912 -0.00090251804 -13.751827 0 1330800 -13.751827 -13.751827 -2.8008143e-06 -4.7514598e-07 1.9808352e-06 -9.908132e-06 -13.751827 0 1330889 -13.751827 -13.751827 1.0204801e-06 -1.8365655e-06 3.1759748e-06 1.7220311e-06 -13.751827 0 Loop time of 9.99152 on 1 procs for 669 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7516248133 -13.7518272684 -13.7518272684 Force two-norm initial, final = 0.0637665 1.3369e-08 Force max component initial, final = 0.0623146 1.0304e-08 Final line search alpha, max atom move = 1 1.0304e-08 Iterations, force evaluations = 669 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7298 | 9.7298 | 9.7298 | 0.0 | 97.38 Neigh | 0.049934 | 0.049934 | 0.049934 | 0.0 | 0.50 Comm | 0.056223 | 0.056223 | 0.056223 | 0.0 | 0.56 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.01 Other | | 0.1547 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136777 ave 136777 max 136777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136777 Ave neighs/atom = 1179.11 Neighbor list builds = 27 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 : 1330889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330889 -13.756434 -13.756434 -7.6020943 2.1438424 -1.0665624 -23.883563 -13.756434 0 1330900 -13.756694 -13.756694 -1.1548223 -1.3206571 -1.1787708 -0.96503911 -13.756694 0 1331000 -13.756755 -13.756755 -0.08562414 0.53768653 -0.93807554 0.14351659 -13.756755 0 1331100 -13.756756 -13.756756 0.076470607 -0.019104908 0.15528538 0.093231348 -13.756756 0 1331200 -13.756756 -13.756756 -0.0045121335 0.019104019 -0.03546224 0.0028218203 -13.756756 0 1331300 -13.756756 -13.756756 -0.0065337178 -0.010803634 -0.0020839609 -0.0067135588 -13.756756 0 1331400 -13.756756 -13.756756 0.0016457927 0.0024993641 0.0019987485 0.00043926548 -13.756756 0 1331500 -13.756756 -13.756756 -7.4928411e-05 0.00010697338 -0.00031062623 -2.1132381e-05 -13.756756 0 1331595 -13.756756 -13.756756 2.1719728e-11 7.1441202e-08 1.3883674e-07 -2.1021278e-07 -13.756756 0 Loop time of 10.5237 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.756434245 -13.7567563509 -13.7567563509 Force two-norm initial, final = 0.0792715 6.03959e-09 Force max component initial, final = 0.0774852 1.34734e-09 Final line search alpha, max atom move = 0.5 6.73672e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.269 | 10.269 | 10.269 | 0.0 | 97.58 Neigh | 0.033451 | 0.033451 | 0.033451 | 0.0 | 0.32 Comm | 0.058468 | 0.058468 | 0.058468 | 0.0 | 0.56 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.00 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.01 Other | | 0.1623 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136865 ave 136865 max 136865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136865 Ave neighs/atom = 1179.87 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 : 1331595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331595 -13.762317 -13.762317 -9.145659 2.2534535 -1.2976159 -28.392815 -13.762317 0 1331600 -13.762621 -13.762621 -3.1694004 1.7122171 2.1636857 -13.384104 -13.762621 0 1331700 -13.762781 -13.762781 -0.059318525 -0.085308062 -0.10586364 0.013216123 -13.762781 0 1331800 -13.762782 -13.762782 -0.0032921634 0.048126262 0.022147853 -0.080150605 -13.762782 0 1331900 -13.762782 -13.762782 -0.006114447 0.0046074344 0.054774251 -0.077725027 -13.762782 0 1332000 -13.762782 -13.762782 0.0003321712 -0.0096139736 0.006981069 0.0036294182 -13.762782 0 1332100 -13.762782 -13.762782 0.0056808967 0.007911839 0.0086204698 0.00051038138 -13.762782 0 1332200 -13.762782 -13.762782 3.3776893e-06 -1.9764458e-06 5.6508789e-05 -4.4399275e-05 -13.762782 0 1332300 -13.762782 -13.762782 7.516658e-10 2.3831672e-07 -2.3858891e-07 2.5271878e-09 -13.762782 0 1332306 -13.762782 -13.762782 -1.6028514e-09 4.0627691e-08 -8.0615812e-10 -4.4630087e-08 -13.762782 0 Loop time of 10.6486 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7623171021 -13.7627818154 -13.7627818154 Force two-norm initial, final = 0.0941555 2.51097e-09 Force max component initial, final = 0.0920845 5.17759e-10 Final line search alpha, max atom move = 0.5 2.58879e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.351 | 10.351 | 10.351 | 0.0 | 97.21 Neigh | 0.068977 | 0.068977 | 0.068977 | 0.0 | 0.65 Comm | 0.061387 | 0.061387 | 0.061387 | 0.0 | 0.58 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.01 Other | | 0.1659 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136937 ave 136937 max 136937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136937 Ave neighs/atom = 1180.49 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 : 1332306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332306 -13.769248 -13.769248 -10.53646 2.2377171 -1.4425129 -32.404583 -13.769248 0 1332400 -13.769864 -13.769864 0.013444029 1.0435243 1.1784111 -2.1816033 -13.769864 0 1332500 -13.769867 -13.769867 -0.01916091 0.021247805 -0.080302796 0.0015722592 -13.769867 0 1332600 -13.769867 -13.769867 0.029118399 0.016575534 0.039905268 0.030874395 -13.769867 0 1332700 -13.769867 -13.769867 0.0052356912 0.010238541 0.0032967213 0.0021718113 -13.769867 0 1332800 -13.769867 -13.769867 0.0004603779 -0.0003386575 0.00081545416 0.00090433703 -13.769867 0 1332838 -13.769867 -13.769867 -1.0755611e-05 -1.4017258e-05 -3.8895915e-05 2.0646341e-05 -13.769867 0 Loop time of 8.0295 on 1 procs for 532 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7692484062 -13.7698666907 -13.7698666907 Force two-norm initial, final = 0.107369 2.30237e-07 Force max component initial, final = 0.105055 1.2605e-07 Final line search alpha, max atom move = 0.5 6.30251e-08 Iterations, force evaluations = 532 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7696 | 7.7696 | 7.7696 | 0.0 | 96.76 Neigh | 0.087013 | 0.087013 | 0.087013 | 0.0 | 1.08 Comm | 0.047911 | 0.047911 | 0.047911 | 0.0 | 0.60 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.01 Other | | 0.1243 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137043 ave 137043 max 137043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137043 Ave neighs/atom = 1181.41 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 : 1332838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332838 -13.77712 -13.77712 -11.667933 2.0735519 -1.5412423 -35.53611 -13.77712 0 1332900 -13.77786 -13.77786 -0.31409424 -1.1964598 -0.83943283 1.0936099 -13.77786 0 1333000 -13.77788 -13.77788 -0.11515046 -0.30863881 -0.17610238 0.1392898 -13.77788 0 1333100 -13.777881 -13.777881 0.043359014 0.071990091 0.052811576 0.0052753738 -13.777881 0 1333200 -13.777881 -13.777881 0.012539663 0.0024411029 0.017127318 0.018050568 -13.777881 0 1333300 -13.777881 -13.777881 -0.0013884969 -0.0027630333 -0.00069643362 -0.00070602362 -13.777881 0 1333400 -13.777881 -13.777881 0.0013017739 0.0011563505 0.0018330355 0.00091593563 -13.777881 0 1333500 -13.777881 -13.777881 -0.0018237953 -0.00089896076 -0.0031275242 -0.0014449009 -13.777881 0 1333544 -13.777881 -13.777881 2.1460496e-07 -3.96468e-07 3.3558742e-06 -2.3155913e-06 -13.777881 0 Loop time of 10.6333 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7771196296 -13.7778807131 -13.7778807131 Force two-norm initial, final = 0.117662 4.53798e-07 Force max component initial, final = 0.115156 7.36384e-08 Final line search alpha, max atom move = 0.5 3.68192e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.313 | 10.313 | 10.313 | 0.0 | 96.99 Neigh | 0.093093 | 0.093093 | 0.093093 | 0.0 | 0.88 Comm | 0.062578 | 0.062578 | 0.062578 | 0.0 | 0.59 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.01 Other | | 0.164 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137036 ave 137036 max 137036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137036 Ave neighs/atom = 1181.34 Neighbor list builds = 50 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333544 -13.78567 -13.78567 -12.33672 1.6746829 -1.4470675 -37.237776 -13.78567 0 1333600 -13.786497 -13.786497 0.040366115 -0.37805583 -0.024994177 0.52414835 -13.786497 0 1333700 -13.786521 -13.786521 -0.39204812 -0.5234224 -0.14003032 -0.51269163 -13.786521 0 1333800 -13.786523 -13.786523 0.093298926 0.12048775 -0.0145495 0.17395852 -13.786523 0 1333900 -13.786523 -13.786523 0.10790748 0.15339196 0.09476382 0.075566656 -13.786523 0 1334000 -13.786524 -13.786524 -0.043652876 -0.047747879 -0.045961061 -0.037249688 -13.786524 0 1334100 -13.786524 -13.786524 0.0062569946 0.00043506453 -0.00076473413 0.019100653 -13.786524 0 1334200 -13.786524 -13.786524 -0.00023943601 -0.00011716365 5.8906072e-05 -0.00066005045 -13.786524 0 1334300 -13.786524 -13.786524 7.7049197e-06 9.9876128e-06 3.5160748e-05 -2.2033601e-05 -13.786524 0 1334400 -13.786524 -13.786524 7.5824999e-07 7.0953296e-07 5.5989948e-07 1.0053175e-06 -13.786524 0 1334500 -13.786524 -13.786524 7.1186921e-10 1.2342899e-09 -3.9269619e-09 4.8282797e-09 -13.786524 0 1334546 -13.786524 -13.786524 2.1856104e-10 1.4439115e-10 1.9947938e-10 3.1181259e-10 -13.786524 0 Loop time of 15.046 on 1 procs for 1002 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7856697336 -13.7865241947 -13.7865241947 Force two-norm initial, final = 0.123196 1.38529e-12 Force max component initial, final = 0.120613 1.01001e-12 Final line search alpha, max atom move = 1 1.01001e-12 Iterations, force evaluations = 1002 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.636 | 14.636 | 14.636 | 0.0 | 97.28 Neigh | 0.089836 | 0.089836 | 0.089836 | 0.0 | 0.60 Comm | 0.085635 | 0.085635 | 0.085635 | 0.0 | 0.57 Output | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.00 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.01 Other | | 0.2332 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137142 ave 137142 max 137142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137142 Ave neighs/atom = 1182.26 Neighbor list builds = 48 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334546 -13.79439 -13.79439 -12.359146 0.8540982 -1.1977059 -36.73383 -13.79439 0 1334600 -13.795188 -13.795188 1.3240525 0.1556114 3.4932405 0.32330569 -13.795188 0 1334700 -13.79522 -13.79522 -0.11735032 -0.43846744 0.27922578 -0.19280929 -13.79522 0 1334800 -13.795232 -13.795232 0.065463817 0.18121783 -0.037515567 0.052689192 -13.795232 0 1334900 -13.795233 -13.795233 -0.036557462 -0.049156483 -0.031580261 -0.028935644 -13.795233 0 1335000 -13.795233 -13.795233 -0.0043318846 -0.0021014096 -0.0043996736 -0.0064945707 -13.795233 0 1335100 -13.795233 -13.795233 0.0016136431 -0.001620912 0.0024153204 0.004046521 -13.795233 0 1335200 -13.795233 -13.795233 -0.00010195291 -0.00066176035 0.00047017003 -0.0001142684 -13.795233 0 1335270 -13.795233 -13.795233 -1.2775684e-05 1.2628037e-05 1.1787284e-05 -6.2742372e-05 -13.795233 0 Loop time of 10.8733 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7943896124 -13.7952330152 -13.7952330152 Force two-norm initial, final = 0.121415 2.43745e-07 Force max component initial, final = 0.118922 2.03136e-07 Final line search alpha, max atom move = 0.5 1.01568e-07 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.558 | 10.558 | 10.558 | 0.0 | 97.10 Neigh | 0.084601 | 0.084601 | 0.084601 | 0.0 | 0.78 Comm | 0.062475 | 0.062475 | 0.062475 | 0.0 | 0.57 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.01 Other | | 0.1669 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137254 ave 137254 max 137254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137254 Ave neighs/atom = 1183.22 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 : 1335270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335270 -13.80242 -13.80242 -11.177361 -0.20733448 -0.56971875 -32.755029 -13.80242 0 1335300 -13.803039 -13.803039 -2.6290189 -4.9832889 -3.83888 0.93511217 -13.803039 0 1335400 -13.803095 -13.803095 -0.030404839 -0.048840726 -0.0098457564 -0.032528034 -13.803095 0 1335500 -13.803095 -13.803095 -0.019155131 0.01730589 0.0072178337 -0.081989116 -13.803095 0 1335600 -13.803095 -13.803095 -0.0076960038 -0.007988714 0.0055079476 -0.020607245 -13.803095 0 1335700 -13.803095 -13.803095 0.00070530472 0.00091737753 0.0018584731 -0.00065993646 -13.803095 0 1335800 -13.803095 -13.803095 0.0029751341 0.00057322781 0.0017485149 0.0066036597 -13.803095 0 1335900 -13.803095 -13.803095 0.0010754318 0.0016951782 0.0011684524 0.00036266478 -13.803095 0 1336000 -13.803095 -13.803095 -0.00018870349 8.9974717e-05 5.8422314e-05 -0.0007145075 -13.803095 0 1336100 -13.803095 -13.803095 -3.5618503e-05 -8.3129245e-05 2.2980465e-05 -4.6706729e-05 -13.803095 0 1336200 -13.803095 -13.803095 -1.7436959e-05 -1.3408887e-05 -2.3363274e-05 -1.5538715e-05 -13.803095 0 1336300 -13.803095 -13.803095 -1.8569934e-07 -4.9031874e-07 -1.7199345e-07 1.0521418e-07 -13.803095 0 1336400 -13.803095 -13.803095 7.6671598e-08 1.2831871e-07 5.0529126e-08 5.1166959e-08 -13.803095 0 1336500 -13.803095 -13.803095 1.6097952e-08 2.7731507e-08 -1.978275e-09 2.2540625e-08 -13.803095 0 1336589 -13.803095 -13.803095 2.535186e-12 1.1851913e-11 -3.7205601e-11 3.2959246e-11 -13.803095 0 Loop time of 19.7012 on 1 procs for 1319 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8024203069 -13.8030947998 -13.8030947998 Force two-norm initial, final = 0.108206 2.89768e-13 Force max component initial, final = 0.10599 1.20347e-13 Final line search alpha, max atom move = 1 1.20347e-13 Iterations, force evaluations = 1319 2634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.225 | 19.225 | 19.225 | 0.0 | 97.58 Neigh | 0.062442 | 0.062442 | 0.062442 | 0.0 | 0.32 Comm | 0.10808 | 0.10808 | 0.10808 | 0.0 | 0.55 Output | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.00 Modify | 0.0012257 | 0.0012257 | 0.0012257 | 0.0 | 0.01 Other | | 0.3038 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137294 ave 137294 max 137294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137294 Ave neighs/atom = 1183.57 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 : 1336589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336589 -13.808548 -13.808548 -8.4431502 -1.4707899 0.48909084 -24.347751 -13.808548 0 1336600 -13.808844 -13.808844 -2.2660462 -2.2715178 -1.9605124 -2.5661084 -13.808844 0 1336700 -13.808914 -13.808914 0.077304978 -0.10876569 0.20065277 0.14002785 -13.808914 0 1336800 -13.808915 -13.808915 0.035869788 0.051549157 -0.0063259824 0.06238619 -13.808915 0 1336900 -13.808915 -13.808915 0.0096709327 0.022215822 0.0060361475 0.00076082893 -13.808915 0 1337000 -13.808915 -13.808915 0.0049889429 0.0057126641 0.0043469972 0.0049071674 -13.808915 0 1337100 -13.808915 -13.808915 0.0023588939 -0.0054828937 0.0090562111 0.0035033643 -13.808915 0 1337200 -13.808915 -13.808915 -0.00011305637 -0.00038583748 0.0001153274 -6.8659022e-05 -13.808915 0 1337300 -13.808915 -13.808915 1.5820876e-06 1.1049086e-05 -2.0838504e-06 -4.2189731e-06 -13.808915 0 Loop time of 10.6563 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8085478784 -13.8089153906 -13.8089153906 Force two-norm initial, final = 0.0805755 5.26106e-07 Force max component initial, final = 0.078753 9.7216e-08 Final line search alpha, max atom move = 0.5 4.8608e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.384 | 10.384 | 10.384 | 0.0 | 97.45 Neigh | 0.047544 | 0.047544 | 0.047544 | 0.0 | 0.45 Comm | 0.059844 | 0.059844 | 0.059844 | 0.0 | 0.56 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.01 Other | | 0.1639 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137326 ave 137326 max 137326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137326 Ave neighs/atom = 1183.84 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 : 1337300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337300 -13.811514 -13.811514 -4.0265207 -2.7574717 1.9582561 -11.280346 -13.811514 0 1337400 -13.811591 -13.811591 0.037809759 0.016940068 0.078551532 0.017937676 -13.811591 0 1337500 -13.811591 -13.811591 0.00093479803 0.0016429175 0.004360159 -0.0031986824 -13.811591 0 1337600 -13.811591 -13.811591 0.00099548989 0.00030327076 0.0010148259 0.001668373 -13.811591 0 1337675 -13.811591 -13.811591 -1.3297306e-06 -6.413186e-05 3.0951452e-05 2.9191217e-05 -13.811591 0 Loop time of 5.5872 on 1 procs for 375 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8115136699 -13.8115908273 -13.8115908273 Force two-norm initial, final = 0.038839 9.77687e-07 Force max component initial, final = 0.0364756 2.3713e-07 Final line search alpha, max atom move = 0.5 1.18565e-07 Iterations, force evaluations = 375 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4519 | 5.4519 | 5.4519 | 0.0 | 97.58 Neigh | 0.018313 | 0.018313 | 0.018313 | 0.0 | 0.33 Comm | 0.030921 | 0.030921 | 0.030921 | 0.0 | 0.55 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.01 Other | | 0.08566 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137318 ave 137318 max 137318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137318 Ave neighs/atom = 1183.78 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 : 1337675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337675 -13.810677 -13.810677 1.2748665 -3.9057387 3.5451293 4.1852089 -13.810677 0 1337700 -13.810688 -13.810688 -0.0012181955 0.018314012 0.013763121 -0.03573172 -13.810688 0 1337800 -13.810689 -13.810689 -0.0018070037 -0.0047511221 -0.0024180001 0.0017481113 -13.810689 0 1337900 -13.810689 -13.810689 -0.0024238488 -0.0025761271 -0.0015821363 -0.0031132831 -13.810689 0 1338000 -13.810689 -13.810689 -2.3681658e-05 -7.269866e-06 5.4481706e-05 -0.00011825681 -13.810689 0 1338100 -13.810689 -13.810689 8.4873298e-07 4.0510365e-06 -6.1615527e-07 -8.8868228e-07 -13.810689 0 1338200 -13.810689 -13.810689 1.7939793e-09 -2.6577934e-09 5.1609718e-08 -4.3569987e-08 -13.810689 0 1338300 -13.810689 -13.810689 2.1803724e-08 -1.2573859e-08 1.6170298e-08 6.1814734e-08 -13.810689 0 1338377 -13.810689 -13.810689 -2.3547456e-11 -5.4663729e-12 -3.7246146e-11 -2.7929849e-11 -13.810689 0 Loop time of 10.4773 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8106772059 -13.8106886085 -13.8106886085 Force two-norm initial, final = 0.021956 2.13232e-13 Force max component initial, final = 0.0135313 1.20416e-13 Final line search alpha, max atom move = 1 1.20416e-13 Iterations, force evaluations = 702 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.253 | 10.253 | 10.253 | 0.0 | 97.86 Neigh | 0.0036578 | 0.0036578 | 0.0036578 | 0.0 | 0.03 Comm | 0.056635 | 0.056635 | 0.056635 | 0.0 | 0.54 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.01 Other | | 0.1628 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137278 ave 137278 max 137278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137278 Ave neighs/atom = 1183.43 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338377 -13.806529 -13.806529 6.216537 -4.6424833 4.8282671 18.463827 -13.806529 0 1338400 -13.806689 -13.806689 -1.9327391 -3.9459621 -1.4962946 -0.3559605 -13.806689 0 1338500 -13.806718 -13.806718 -0.025427039 -0.072243533 -0.086018557 0.081980972 -13.806718 0 1338600 -13.806718 -13.806718 -0.0018240286 -0.0094833771 -0.0073554281 0.01136672 -13.806718 0 1338700 -13.806718 -13.806718 -0.0034868001 -0.0034340081 -0.0035020851 -0.003524307 -13.806718 0 1338742 -13.806718 -13.806718 -5.0371332e-05 -0.00013958754 2.3204944e-05 -3.4731395e-05 -13.806718 0 Loop time of 5.49869 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8065286235 -13.806718487 -13.806718487 Force two-norm initial, final = 0.0647291 1.15488e-06 Force max component initial, final = 0.0596983 4.51482e-07 Final line search alpha, max atom move = 0.5 2.25741e-07 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3483 | 5.3483 | 5.3483 | 0.0 | 97.27 Neigh | 0.033416 | 0.033416 | 0.033416 | 0.0 | 0.61 Comm | 0.031218 | 0.031218 | 0.031218 | 0.0 | 0.57 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.00 Modify | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.01 Other | | 0.08524 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137358 ave 137358 max 137358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137358 Ave neighs/atom = 1184.12 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 : 1338742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338742 -13.800366 -13.800366 9.6150093 -4.9933727 5.4768238 28.361577 -13.800366 0 1338800 -13.800776 -13.800776 -1.1076611 -1.6420164 -0.33631523 -1.3446518 -13.800776 0 1338900 -13.800783 -13.800783 -0.071322022 0.27266799 -0.50503408 0.018400016 -13.800783 0 1339000 -13.800785 -13.800785 0.23192567 0.16513885 0.08957055 0.4410676 -13.800785 0 1339100 -13.800788 -13.800788 -0.33680719 -0.52499689 -0.4252727 -0.06015198 -13.800788 0 1339200 -13.800791 -13.800791 -0.0732665 -0.18576594 -0.068040449 0.034006895 -13.800791 0 1339300 -13.800791 -13.800791 -0.015647058 -0.009034187 -0.011105393 -0.026801594 -13.800791 0 1339400 -13.800791 -13.800791 -0.0045190889 -0.0076967357 -0.0047204419 -0.0011400889 -13.800791 0 1339500 -13.800791 -13.800791 -0.0041777093 -0.0059040332 -0.0060472707 -0.00058182393 -13.800791 0 1339600 -13.800791 -13.800791 0.00075211644 0.00084695195 0.00052948444 0.00087991293 -13.800791 0 1339700 -13.800791 -13.800791 -1.154276e-05 3.25396e-05 7.1614015e-06 -7.4329281e-05 -13.800791 0 1339800 -13.800791 -13.800791 -5.6734718e-06 -5.5213938e-06 -5.8421042e-06 -5.6569174e-06 -13.800791 0 1339900 -13.800791 -13.800791 3.8032403e-07 3.1326753e-07 5.3729263e-07 2.9041193e-07 -13.800791 0 1340000 -13.800791 -13.800791 -2.7989392e-10 -3.7631954e-10 1.7716045e-11 -4.8107828e-10 -13.800791 0 1340068 -13.800791 -13.800791 3.7754562e-11 9.1268842e-11 -7.2184359e-12 2.921328e-11 -13.800791 0 Loop time of 19.8329 on 1 procs for 1326 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8003656775 -13.8007911051 -13.8007911051 Force two-norm initial, final = 0.0967068 3.36213e-13 Force max component initial, final = 0.0917182 2.95292e-13 Final line search alpha, max atom move = 1 2.95292e-13 Iterations, force evaluations = 1326 2648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.361 | 19.361 | 19.361 | 0.0 | 97.62 Neigh | 0.051869 | 0.051869 | 0.051869 | 0.0 | 0.26 Comm | 0.11019 | 0.11019 | 0.11019 | 0.0 | 0.56 Output | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.00 Modify | 0.0012817 | 0.0012817 | 0.0012817 | 0.0 | 0.01 Other | | 0.3078 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137315 ave 137315 max 137315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137315 Ave neighs/atom = 1183.75 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 : 1340068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340068 -13.793495 -13.793495 11.162186 -5.0253764 5.5062889 33.005644 -13.793495 0 1340100 -13.793991 -13.793991 2.2256133 3.077156 3.2232609 0.376423 -13.793991 0 1340200 -13.79405 -13.79405 -0.12311478 0.54154755 -0.59604972 -0.31484218 -13.79405 0 1340300 -13.794052 -13.794052 0.01989562 0.24024269 -0.16679504 -0.013760788 -13.794052 0 1340400 -13.794052 -13.794052 -0.00041592673 0.0024124175 -0.034025139 0.030364941 -13.794052 0 1340500 -13.794052 -13.794052 0.003972396 0.0090706003 -0.0014540512 0.0043006389 -13.794052 0 1340600 -13.794052 -13.794052 0.00030883719 0.00020893561 4.9091432e-05 0.00066848454 -13.794052 0 1340700 -13.794052 -13.794052 0.00058299206 -0.00022831311 0.0014652724 0.00051201688 -13.794052 0 1340800 -13.794052 -13.794052 -4.1474056e-05 -3.7571287e-05 -4.9849178e-05 -3.7001705e-05 -13.794052 0 1340900 -13.794052 -13.794052 5.7788762e-05 0.00012547842 -6.9878426e-05 0.0001177663 -13.794052 0 1341000 -13.794052 -13.794052 5.462465e-07 1.2165157e-06 -8.1834154e-07 1.2405654e-06 -13.794052 0 1341100 -13.794052 -13.794052 -1.1931303e-07 -1.1095592e-07 -1.9295698e-07 -5.4026204e-08 -13.794052 0 1341125 -13.794052 -13.794052 -2.7770929e-10 -3.1913164e-10 -3.8418651e-10 -1.298097e-10 -13.794052 0 Loop time of 15.8546 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7934949169 -13.7940523902 -13.7940523902 Force two-norm initial, final = 0.111656 5.78221e-11 Force max component initial, final = 0.106769 1.39714e-11 Final line search alpha, max atom move = 0.5 6.9857e-12 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.448 | 15.448 | 15.448 | 0.0 | 97.43 Neigh | 0.070924 | 0.070924 | 0.070924 | 0.0 | 0.45 Comm | 0.089344 | 0.089344 | 0.089344 | 0.0 | 0.56 Output | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.00 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.01 Other | | 0.2453 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137196 ave 137196 max 137196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137196 Ave neighs/atom = 1182.72 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 : 1341125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341125 -13.786807 -13.786807 11.217914 -4.7337132 5.0843333 33.303122 -13.786807 0 1341200 -13.787356 -13.787356 0.15454192 0.11458059 0.17320464 0.17584054 -13.787356 0 1341300 -13.787361 -13.787361 -0.02364462 0.026222125 -0.065986616 -0.031169369 -13.787361 0 1341400 -13.787362 -13.787362 -0.05764117 -0.024084569 -0.15065529 0.0018163466 -13.787362 0 1341500 -13.787364 -13.787364 0.29318015 1.0139301 -0.5386707 0.40428101 -13.787364 0 1341600 -13.787364 -13.787364 0.017080513 -0.0081700061 0.063165509 -0.003753963 -13.787364 0 1341700 -13.787364 -13.787364 -0.0058203184 -0.0078741176 -0.0055063849 -0.0040804528 -13.787364 0 1341800 -13.787364 -13.787364 0.001098806 0.0043922852 -0.0014412203 0.00034535318 -13.787364 0 1341900 -13.787364 -13.787364 -6.5229725e-06 4.7070546e-05 -0.00083720045 0.00077056099 -13.787364 0 1342000 -13.787364 -13.787364 -4.9163973e-05 0.00013658617 -0.00010023189 -0.0001838462 -13.787364 0 1342100 -13.787364 -13.787364 1.7710116e-06 9.4027419e-07 2.3669634e-06 2.0057972e-06 -13.787364 0 1342200 -13.787364 -13.787364 -2.4216281e-08 -4.2394093e-08 -6.8816469e-08 3.8561718e-08 -13.787364 0 1342300 -13.787364 -13.787364 1.118161e-09 1.5471669e-09 3.6019862e-09 -1.79467e-09 -13.787364 0 1342353 -13.787364 -13.787364 -2.9694129e-10 -5.4715583e-11 -3.1286876e-10 -5.2323951e-10 -13.787364 0 Loop time of 18.3904 on 1 procs for 1228 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7868073682 -13.7873643441 -13.7873643441 Force two-norm initial, final = 0.11227 2.76643e-12 Force max component initial, final = 0.10777 1.69313e-12 Final line search alpha, max atom move = 1 1.69313e-12 Iterations, force evaluations = 1228 2453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.963 | 17.963 | 17.963 | 0.0 | 97.68 Neigh | 0.038793 | 0.038793 | 0.038793 | 0.0 | 0.21 Comm | 0.10115 | 0.10115 | 0.10115 | 0.0 | 0.55 Output | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.00 Modify | 0.0010643 | 0.0010643 | 0.0010643 | 0.0 | 0.01 Other | | 0.2856 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137164 ave 137164 max 137164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137164 Ave neighs/atom = 1182.45 Neighbor list builds = 21 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 : 1342353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342353 -13.780797 -13.780797 10.322459 -4.1905577 4.3930988 30.764835 -13.780797 0 1342400 -13.781233 -13.781233 -0.7720243 0.40777209 -1.338743 -1.385102 -13.781233 0 1342500 -13.781264 -13.781264 0.054811358 0.038074532 0.042658011 0.08370153 -13.781264 0 1342600 -13.781266 -13.781266 -0.077723374 -0.067805271 -0.045549624 -0.11981523 -13.781266 0 1342700 -13.781267 -13.781267 0.054202086 0.047450175 0.019753318 0.095402764 -13.781267 0 1342800 -13.781267 -13.781267 -0.014939656 -0.0112141 -0.016574425 -0.017030444 -13.781267 0 1342900 -13.781267 -13.781267 0.0035580339 0.00046878958 -0.021173668 0.03137898 -13.781267 0 1343000 -13.781267 -13.781267 0.0055314765 0.010460575 0.0021805131 0.0039533409 -13.781267 0 1343100 -13.781267 -13.781267 2.5247256e-05 -0.00028301338 0.00030070526 5.8049893e-05 -13.781267 0 1343200 -13.781267 -13.781267 -0.00074617323 -0.0011069176 -0.00031956458 -0.0008120375 -13.781267 0 1343300 -13.781267 -13.781267 2.5693107e-06 3.7320098e-06 6.9924752e-06 -3.0165528e-06 -13.781267 0 1343400 -13.781267 -13.781267 1.5848104e-07 2.6681342e-07 4.5329844e-08 1.6329984e-07 -13.781267 0 1343410 -13.781267 -13.781267 -7.3329478e-10 -2.0938693e-09 5.056616e-10 -6.1167661e-10 -13.781267 0 Loop time of 15.773 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7807966189 -13.7812667822 -13.7812667822 Force two-norm initial, final = 0.103484 1.25384e-10 Force max component initial, final = 0.0995921 2.47451e-11 Final line search alpha, max atom move = 0.5 1.23725e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.39 | 15.39 | 15.39 | 0.0 | 97.57 Neigh | 0.051112 | 0.051112 | 0.051112 | 0.0 | 0.32 Comm | 0.08676 | 0.08676 | 0.08676 | 0.0 | 0.55 Output | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.00 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.01 Other | | 0.2437 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137164 ave 137164 max 137164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137164 Ave neighs/atom = 1182.45 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 : 1343410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343410 -13.775708 -13.775708 8.7968676 -3.6121726 3.6048621 26.397913 -13.775708 0 1343500 -13.776052 -13.776052 -0.35585257 0.12468788 -0.16917241 -1.0230732 -13.776052 0 1343600 -13.776056 -13.776056 -0.019865264 0.073622489 0.031506947 -0.16472523 -13.776056 0 1343700 -13.776056 -13.776056 0.0083808748 0.10261533 -0.014525101 -0.062947609 -13.776056 0 1343800 -13.776056 -13.776056 0.0018549384 0.0047917739 0.00040937975 0.00036366169 -13.776056 0 1343900 -13.776056 -13.776056 -7.1064147e-05 0.00048533175 -0.00033913204 -0.00035939215 -13.776056 0 1343926 -13.776056 -13.776056 -3.0405636e-05 -0.0014074423 0.0007762821 0.00053994332 -13.776056 0 Loop time of 7.73249 on 1 procs for 516 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7757084453 -13.7760562215 -13.7760562215 Force two-norm initial, final = 0.0887361 5.71201e-06 Force max component initial, final = 0.0854852 4.55944e-06 Final line search alpha, max atom move = 1 4.55944e-06 Iterations, force evaluations = 516 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5213 | 7.5213 | 7.5213 | 0.0 | 97.27 Neigh | 0.047675 | 0.047675 | 0.047675 | 0.0 | 0.62 Comm | 0.043872 | 0.043872 | 0.043872 | 0.0 | 0.57 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.00 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.01 Other | | 0.119 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137124 ave 137124 max 137124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137124 Ave neighs/atom = 1182.1 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 : 1343926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343926 -13.771651 -13.771651 7.0347532 -2.9117393 2.8038219 21.212177 -13.771651 0 1344000 -13.771873 -13.771873 -2.249445 -0.87295479 -2.0034544 -3.8719258 -13.771873 0 1344100 -13.771877 -13.771877 0.016938605 0.058581016 0.080292495 -0.088057695 -13.771877 0 1344200 -13.771877 -13.771877 -0.025718607 -0.069568861 0.044055383 -0.051642344 -13.771877 0 1344300 -13.771877 -13.771877 -0.0073160955 -0.024795043 0.0011379154 0.0017088416 -13.771877 0 1344400 -13.771877 -13.771877 -0.0012287613 -0.003494853 -0.00021884831 2.7417463e-05 -13.771877 0 1344500 -13.771877 -13.771877 -0.00079067282 -0.0016718598 -0.00061983226 -8.0326426e-05 -13.771877 0 1344600 -13.771877 -13.771877 -0.00012493454 -0.00018453977 -0.00015265871 -3.7605145e-05 -13.771877 0 1344642 -13.771877 -13.771877 -6.6305973e-06 -5.5488374e-06 -7.265445e-06 -7.0775095e-06 -13.771877 0 Loop time of 10.6589 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7716512781 -13.7718772158 -13.7718772158 Force two-norm initial, final = 0.0712704 7.13094e-08 Force max component initial, final = 0.0687131 2.35404e-08 Final line search alpha, max atom move = 0.5 1.17702e-08 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.402 | 10.402 | 10.402 | 0.0 | 97.59 Neigh | 0.03309 | 0.03309 | 0.03309 | 0.0 | 0.31 Comm | 0.058706 | 0.058706 | 0.058706 | 0.0 | 0.55 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.01 Other | | 0.1641 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137083 ave 137083 max 137083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137083 Ave neighs/atom = 1181.75 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 : 1344642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344642 -13.768665 -13.768665 5.1718787 -2.1217794 2.0020835 15.635332 -13.768665 0 1344700 -13.768786 -13.768786 -0.26409197 -0.18627681 -0.26436911 -0.34162998 -13.768786 0 1344800 -13.768789 -13.768789 -0.021876242 -0.019586574 -0.055961287 0.0099191342 -13.768789 0 1344900 -13.768789 -13.768789 -0.00074558285 -0.0027442762 0.03670643 -0.036198903 -13.768789 0 1345000 -13.768789 -13.768789 -4.2148296e-05 -0.0037429567 0.0010142369 0.0026022748 -13.768789 0 1345100 -13.768789 -13.768789 -0.0010721681 -0.012684362 0.0038434332 0.0056244241 -13.768789 0 1345200 -13.768789 -13.768789 0.000131598 0.00017291152 7.4870841e-05 0.00014701163 -13.768789 0 1345298 -13.768789 -13.768789 9.5655538e-05 0.0001231677 4.6476289e-05 0.00011732262 -13.768789 0 Loop time of 9.82132 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 = -13.768665219 -13.7687894482 -13.7687894482 Force two-norm initial, final = 0.052498 5.73274e-07 Force max component initial, final = 0.0506606 3.99167e-07 Final line search alpha, max atom move = 1 3.99167e-07 Iterations, force evaluations = 656 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5794 | 9.5794 | 9.5794 | 0.0 | 97.54 Neigh | 0.033425 | 0.033425 | 0.033425 | 0.0 | 0.34 Comm | 0.054808 | 0.054808 | 0.054808 | 0.0 | 0.56 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.01 Other | | 0.1529 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137013 ave 137013 max 137013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137013 Ave neighs/atom = 1181.15 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345298 -13.766763 -13.766763 3.2541804 -1.3990464 1.2436494 9.9179381 -13.766763 0 1345300 -13.766766 -13.766766 -0.086684564 0.49881576 0.39099878 -1.1498682 -13.766766 0 1345400 -13.766813 -13.766813 -0.069408935 -0.1222291 -0.099461143 0.013463443 -13.766813 0 1345500 -13.766814 -13.766814 -0.026992932 0.011993425 -0.055491448 -0.037480775 -13.766814 0 1345600 -13.766814 -13.766814 -0.07883755 -0.082204245 -0.061479917 -0.092828488 -13.766814 0 1345700 -13.766814 -13.766814 0.0014973582 0.0034615533 0.0022264161 -0.0011958949 -13.766814 0 1345800 -13.766814 -13.766814 0.00046980182 0.00013089494 -0.00029065892 0.0015691695 -13.766814 0 1345900 -13.766814 -13.766814 -0.0015074305 -0.00095037735 -0.0014611523 -0.0021107618 -13.766814 0 1346000 -13.766814 -13.766814 -2.3006565e-06 -2.8854685e-06 -2.9564037e-06 -1.0600973e-06 -13.766814 0 1346100 -13.766814 -13.766814 3.2821787e-08 -5.9419597e-08 9.4444837e-08 6.3440122e-08 -13.766814 0 1346200 -13.766814 -13.766814 4.5895488e-08 1.0109002e-07 1.0807256e-07 -7.1476118e-08 -13.766814 0 1346292 -13.766814 -13.766814 8.6426461e-09 2.2922692e-08 5.238199e-09 -2.2329529e-09 -13.766814 0 Loop time of 14.8195 on 1 procs for 994 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7667628945 -13.7668138408 -13.7668138408 Force two-norm initial, final = 0.0333182 8.81538e-11 Force max component initial, final = 0.0321416 7.42971e-11 Final line search alpha, max atom move = 1 7.42971e-11 Iterations, force evaluations = 994 1985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.487 | 14.487 | 14.487 | 0.0 | 97.75 Neigh | 0.018519 | 0.018519 | 0.018519 | 0.0 | 0.12 Comm | 0.081216 | 0.081216 | 0.081216 | 0.0 | 0.55 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.01 Other | | 0.2317 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137029 ave 137029 max 137029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137029 Ave neighs/atom = 1181.28 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 : 1346292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346292 -13.765943 -13.765943 1.413225 -0.59631858 0.53265064 4.3033429 -13.765943 0 1346300 -13.765949 -13.765949 -0.32747876 0.060557248 -0.67397069 -0.36902283 -13.765949 0 1346400 -13.765952 -13.765952 -0.022541905 -0.019187376 -0.037474157 -0.010964183 -13.765952 0 1346500 -13.765952 -13.765952 -0.01165655 -0.016858251 -0.018122945 1.1544889e-05 -13.765952 0 1346600 -13.765952 -13.765952 -0.033044727 -0.050503115 -0.0097240174 -0.03890705 -13.765952 0 1346700 -13.765952 -13.765952 -0.00091166122 -0.001537673 -0.00081252425 -0.00038478639 -13.765952 0 1346800 -13.765952 -13.765952 -0.00038884492 0.00015260763 -0.00082171144 -0.00049743095 -13.765952 0 1346900 -13.765952 -13.765952 -1.2686796e-06 -2.6918189e-06 2.5977604e-07 -1.373996e-06 -13.765952 0 1347000 -13.765952 -13.765952 -7.7761036e-07 -8.4329521e-07 -6.380088e-07 -8.5152707e-07 -13.765952 0 1347100 -13.765952 -13.765952 7.6511648e-09 4.5163345e-08 8.9909871e-09 -3.1200838e-08 -13.765952 0 1347200 -13.765952 -13.765952 4.8408269e-10 6.9514544e-10 2.3950666e-10 5.1759597e-10 -13.765952 0 1347222 -13.765952 -13.765952 1.2545774e-10 1.5164414e-10 3.9053199e-10 -1.6580292e-10 -13.765952 0 Loop time of 13.8762 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 = -13.7659426434 -13.7659523273 -13.7659523273 Force two-norm initial, final = 0.0144481 1.47675e-12 Force max component initial, final = 0.0139478 1.26583e-12 Final line search alpha, max atom move = 1 1.26583e-12 Iterations, force evaluations = 930 1857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.576 | 13.576 | 13.576 | 0.0 | 97.84 Neigh | 0.0076048 | 0.0076048 | 0.0076048 | 0.0 | 0.05 Comm | 0.075034 | 0.075034 | 0.075034 | 0.0 | 0.54 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.01 Other | | 0.216 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137037 ave 137037 max 137037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137037 Ave neighs/atom = 1181.35 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347222 -13.766203 -13.766203 -0.41661479 0.18024794 -0.15607549 -1.2740168 -13.766203 0 1347300 -13.766204 -13.766204 0.0010380717 0.0067900606 -0.0021624612 -0.0015133842 -13.766204 0 1347400 -13.766204 -13.766204 -0.0047119289 -0.0049014756 -0.0093218807 8.756966e-05 -13.766204 0 1347500 -13.766204 -13.766204 9.347481e-05 6.2054605e-05 0.00014375371 7.4616114e-05 -13.766204 0 1347524 -13.766204 -13.766204 -1.1316388e-06 8.4484953e-07 -2.0772541e-06 -2.162512e-06 -13.766204 0 Loop time of 4.49949 on 1 procs for 302 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7662033325 -13.7662041525 -13.7662041525 Force two-norm initial, final = 0.00427343 1.49706e-08 Force max component initial, final = 0.0041295 7.00941e-09 Final line search alpha, max atom move = 1 7.00941e-09 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4049 | 4.4049 | 4.4049 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024285 | 0.024285 | 0.024285 | 0.0 | 0.54 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.01 Other | | 0.06985 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136979 ave 136979 max 136979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136979 Ave neighs/atom = 1180.85 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347524 -13.767547 -13.767547 -2.1457769 0.97287069 -0.79352595 -6.6166754 -13.767547 0 1347600 -13.76757 -13.76757 -0.033937329 0.024733354 -0.0085046237 -0.11804072 -13.76757 0 1347700 -13.76757 -13.76757 0.0057677772 0.031587581 0.014845896 -0.029130146 -13.76757 0 1347800 -13.76757 -13.76757 0.023021738 0.035212724 0.034148524 -0.00029603264 -13.76757 0 1347900 -13.76757 -13.76757 -0.0056363698 -0.0064585238 -0.010078898 -0.00037168785 -13.76757 0 1348000 -13.76757 -13.76757 0.00020608267 0.00013789071 -0.00030987672 0.00079023401 -13.76757 0 1348100 -13.76757 -13.76757 0.00022030998 0.00017500015 0.0001492386 0.00033669118 -13.76757 0 1348200 -13.76757 -13.76757 4.3827928e-07 3.6533846e-06 8.0678075e-07 -3.1453275e-06 -13.76757 0 1348231 -13.76757 -13.76757 -6.4027297e-09 -2.5628066e-08 2.138252e-08 -1.4962643e-08 -13.76757 0 Loop time of 10.5161 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7675466806 -13.76757037 -13.76757037 Force two-norm initial, final = 0.0222295 2.39102e-09 Force max component initial, final = 0.0214464 6.48668e-10 Final line search alpha, max atom move = 0.5 3.24334e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.282 | 10.282 | 10.282 | 0.0 | 97.78 Neigh | 0.011163 | 0.011163 | 0.011163 | 0.0 | 0.11 Comm | 0.057083 | 0.057083 | 0.057083 | 0.0 | 0.54 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.01 Other | | 0.1646 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136979 ave 136979 max 136979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136979 Ave neighs/atom = 1180.85 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 : 1348231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348231 -13.769974 -13.769974 -3.8541408 1.6866607 -1.4751719 -11.773911 -13.769974 0 1348300 -13.77005 -13.77005 -0.083449147 -0.07228789 0.0076721485 -0.1857317 -13.77005 0 1348400 -13.77005 -13.77005 -0.00012979018 0.016728249 -0.0073222438 -0.0097953758 -13.77005 0 1348500 -13.77005 -13.77005 -0.00078701506 0.014747642 -0.00062846035 -0.016480227 -13.77005 0 1348600 -13.77005 -13.77005 -0.0041093096 -0.0076821758 -0.00053002612 -0.0041157268 -13.77005 0 1348700 -13.77005 -13.77005 -0.0035506465 -0.00086184069 -0.010317582 0.00052748366 -13.77005 0 1348800 -13.77005 -13.77005 4.2566062e-05 -0.00054377908 0.00064969604 2.1781218e-05 -13.77005 0 1348900 -13.77005 -13.77005 0.0006249599 0.0013722987 6.3789278e-05 0.00043879174 -13.77005 0 1348942 -13.77005 -13.77005 -1.1982865e-08 1.9004095e-06 -2.4530588e-06 5.1670072e-07 -13.77005 0 Loop time of 10.5673 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7699735895 -13.7700503971 -13.7700503971 Force two-norm initial, final = 0.0395631 4.108e-07 Force max component initial, final = 0.0381592 7.64422e-08 Final line search alpha, max atom move = 0.5 3.82211e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.327 | 10.327 | 10.327 | 0.0 | 97.73 Neigh | 0.018214 | 0.018214 | 0.018214 | 0.0 | 0.17 Comm | 0.05768 | 0.05768 | 0.05768 | 0.0 | 0.55 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.01 Other | | 0.1636 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137003 ave 137003 max 137003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137003 Ave neighs/atom = 1181.06 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 : 1348942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348942 -13.773479 -13.773479 -5.5187485 2.2802314 -2.1257683 -16.710708 -13.773479 0 1349000 -13.773631 -13.773631 -0.56621376 -0.80468057 0.45807632 -1.352037 -13.773631 0 1349100 -13.773636 -13.773636 0.0035459767 0.16247652 -0.037393858 -0.11444473 -13.773636 0 1349200 -13.773636 -13.773636 -0.054658556 -0.058194755 -0.07531691 -0.030464005 -13.773636 0 1349300 -13.773636 -13.773636 0.012802532 0.012338086 0.011639261 0.014430249 -13.773636 0 1349400 -13.773636 -13.773636 0.019504314 0.027593109 0.033252127 -0.0023322941 -13.773636 0 1349500 -13.773636 -13.773636 0.0064898714 0.0098758568 0.0017151051 0.0078786524 -13.773636 0 1349600 -13.773636 -13.773636 0.0038366311 -0.0015221433 0.0080472034 0.0049848332 -13.773636 0 1349700 -13.773636 -13.773636 5.9466228e-05 -0.00017401484 -0.00013394152 0.00048635504 -13.773636 0 1349800 -13.773636 -13.773636 -1.4629806e-05 2.3638092e-05 7.3157097e-06 -7.484322e-05 -13.773636 0 1349900 -13.773636 -13.773636 1.8506938e-06 -5.4534937e-07 6.5066981e-07 5.446761e-06 -13.773636 0 1349942 -13.773636 -13.773636 -1.0342788e-07 -8.7114836e-08 -1.0187905e-07 -1.2128977e-07 -13.773636 0 Loop time of 14.8576 on 1 procs for 1000 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7734788696 -13.7736362835 -13.7736362835 Force two-norm initial, final = 0.0561102 6.31127e-10 Force max component initial, final = 0.0541512 3.93045e-10 Final line search alpha, max atom move = 1 3.93045e-10 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.511 | 14.511 | 14.511 | 0.0 | 97.67 Neigh | 0.032781 | 0.032781 | 0.032781 | 0.0 | 0.22 Comm | 0.081682 | 0.081682 | 0.081682 | 0.0 | 0.55 Output | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.00 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.01 Other | | 0.2306 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136982 ave 136982 max 136982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136982 Ave neighs/atom = 1180.88 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 : 1349942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349942 -13.778034 -13.778034 -7.0703002 2.8709508 -2.8140493 -21.267802 -13.778034 0 1350000 -13.778288 -13.778288 0.10629147 0.12535804 0.1213415 0.072174854 -13.778288 0 1350100 -13.778294 -13.778294 0.063960916 -0.015749457 0.09784705 0.10978516 -13.778294 0 1350200 -13.778294 -13.778294 0.0038568694 0.0058475719 0.0055355889 0.0001874473 -13.778294 0 1350300 -13.778294 -13.778294 0.00046515071 0.0015484288 -0.00060993742 0.00045696072 -13.778294 0 1350400 -13.778294 -13.778294 -0.00031494735 -0.00055857652 -0.00056521768 0.00017895214 -13.778294 0 1350500 -13.778294 -13.778294 0.00011919206 -4.1397115e-05 0.00029018052 0.00010879278 -13.778294 0 1350600 -13.778294 -13.778294 -2.2267215e-05 4.565526e-05 -0.00011162049 -8.364131e-07 -13.778294 0 1350606 -13.778294 -13.778294 2.6178461e-06 -1.8233703e-05 2.4498726e-05 1.5885161e-06 -13.778294 0 Loop time of 9.91416 on 1 procs for 664 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7780340645 -13.7782936281 -13.7782936281 Force two-norm initial, final = 0.0714357 1.1115e-07 Force max component initial, final = 0.0689035 7.93516e-08 Final line search alpha, max atom move = 1 7.93516e-08 Iterations, force evaluations = 664 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6608 | 9.6608 | 9.6608 | 0.0 | 97.44 Neigh | 0.043993 | 0.043993 | 0.043993 | 0.0 | 0.44 Comm | 0.055477 | 0.055477 | 0.055477 | 0.0 | 0.56 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.01 Other | | 0.1531 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136946 ave 136946 max 136946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136946 Ave neighs/atom = 1180.57 Neighbor list builds = 24 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 : 1350606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350606 -13.783561 -13.783561 -8.3794413 3.3751084 -3.4084021 -25.10503 -13.783561 0 1350700 -13.783926 -13.783926 0.42129701 0.67962014 -0.40992416 0.99419505 -13.783926 0 1350800 -13.783931 -13.783931 0.13426408 0.078353672 0.27958249 0.044856071 -13.783931 0 1350900 -13.783931 -13.783931 -0.018484829 -0.059386843 0.1486012 -0.14466885 -13.783931 0 1351000 -13.783932 -13.783932 0.011598192 0.0041308898 0.012000366 0.018663319 -13.783932 0 1351100 -13.783932 -13.783932 -0.0023508871 0.001942424 -0.0048130203 -0.0041820649 -13.783932 0 1351200 -13.783932 -13.783932 -0.00020303767 -0.0001265406 -0.00016327605 -0.00031929637 -13.783932 0 1351298 -13.783932 -13.783932 1.5117828e-05 1.7936614e-05 8.9156484e-06 1.8501222e-05 -13.783932 0 Loop time of 10.3613 on 1 procs for 692 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7835614955 -13.7839318233 -13.7839318233 Force two-norm initial, final = 0.0843586 1.09803e-07 Force max component initial, final = 0.0813129 5.99255e-08 Final line search alpha, max atom move = 1 5.99255e-08 Iterations, force evaluations = 692 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.093 | 10.093 | 10.093 | 0.0 | 97.41 Neigh | 0.047915 | 0.047915 | 0.047915 | 0.0 | 0.46 Comm | 0.058423 | 0.058423 | 0.058423 | 0.0 | 0.56 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.01 Other | | 0.1616 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136986 ave 136986 max 136986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136986 Ave neighs/atom = 1180.91 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 : 1351298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351298 -13.789879 -13.789879 -9.370328 3.8161646 -3.9893963 -27.937752 -13.789879 0 1351300 -13.789902 -13.789902 -2.7523063 -3.7599035 -3.6714415 -0.82557382 -13.789902 0 1351400 -13.79034 -13.79034 -0.24087152 -0.78561395 0.69469983 -0.63170044 -13.79034 0 1351500 -13.790344 -13.790344 0.091703823 -0.0088703243 0.11281804 0.17116375 -13.790344 0 1351600 -13.790346 -13.790346 0.089434911 0.17933367 0.063213219 0.02575784 -13.790346 0 1351700 -13.790347 -13.790347 0.0062720824 -0.0078964204 0.01050681 0.016205858 -13.790347 0 1351800 -13.790347 -13.790347 -0.0018499757 -0.0015829817 -0.0013257327 -0.0026412128 -13.790347 0 1351900 -13.790347 -13.790347 -2.4809898e-05 0.00055320571 0.00056812347 -0.0011957589 -13.790347 0 1352000 -13.790347 -13.790347 1.8552038e-05 -2.1721459e-05 -2.4767897e-05 0.00010214547 -13.790347 0 1352025 -13.790347 -13.790347 -6.984433e-07 -2.2307395e-06 6.500143e-07 -5.1460464e-07 -13.790347 0 Loop time of 10.9301 on 1 procs for 727 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7898787632 -13.7903468346 -13.7903468346 Force two-norm initial, final = 0.0939861 1.42968e-07 Force max component initial, final = 0.0904583 3.50837e-08 Final line search alpha, max atom move = 0.5 1.75418e-08 Iterations, force evaluations = 727 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.621 | 10.621 | 10.621 | 0.0 | 97.17 Neigh | 0.075634 | 0.075634 | 0.075634 | 0.0 | 0.69 Comm | 0.062819 | 0.062819 | 0.062819 | 0.0 | 0.57 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.01 Other | | 0.1697 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137066 ave 137066 max 137066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137066 Ave neighs/atom = 1181.6 Neighbor list builds = 41 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 : 1352025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352025 -13.796629 -13.796629 -9.7884504 4.1448522 -4.4686421 -29.041561 -13.796629 0 1352100 -13.797137 -13.797137 1.4594861 0.30351424 0.81747048 3.2574735 -13.797137 0 1352200 -13.797144 -13.797144 0.03498236 0.17809307 0.11419055 -0.18733654 -13.797144 0 1352300 -13.797144 -13.797144 -0.08394689 -0.036082109 -0.12582877 -0.08992979 -13.797144 0 1352400 -13.797144 -13.797144 -0.015193802 0.0090940888 -0.014308058 -0.040367436 -13.797144 0 1352500 -13.797144 -13.797144 -0.019777817 -0.062680618 0.032228554 -0.028881389 -13.797144 0 1352600 -13.797144 -13.797144 0.00042548248 -0.0020218582 0.0069290376 -0.0036307319 -13.797144 0 1352700 -13.797144 -13.797144 -0.0016536676 0.012615675 -0.0097807884 -0.0077958893 -13.797144 0 1352800 -13.797144 -13.797144 -0.00051172779 -0.00095872029 0.00031548034 -0.00089194341 -13.797144 0 1352900 -13.797144 -13.797144 -0.00067153729 -0.0014087553 -0.00054927926 -5.6577345e-05 -13.797144 0 1352988 -13.797144 -13.797144 -2.5861864e-09 8.3326666e-08 -6.1070187e-08 -3.0015038e-08 -13.797144 0 Loop time of 14.3648 on 1 procs for 963 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.796628969 -13.7971443703 -13.7971443703 Force two-norm initial, final = 0.0979273 1.46997e-08 Force max component initial, final = 0.0939985 2.96465e-09 Final line search alpha, max atom move = 0.5 1.48232e-09 Iterations, force evaluations = 963 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.996 | 13.996 | 13.996 | 0.0 | 97.43 Neigh | 0.062655 | 0.062655 | 0.062655 | 0.0 | 0.44 Comm | 0.081632 | 0.081632 | 0.081632 | 0.0 | 0.57 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.00 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.01 Other | | 0.2235 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137128 ave 137128 max 137128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137128 Ave neighs/atom = 1182.14 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 : 1352988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352988 -13.803178 -13.803178 -9.3181497 4.3158796 -4.7487458 -27.521583 -13.803178 0 1353000 -13.80356 -13.80356 -1.0178317 -0.91952614 -0.72723535 -1.4067337 -13.80356 0 1353100 -13.803645 -13.803645 0.0023432926 -0.0017906228 -0.011373236 0.020193736 -13.803645 0 1353200 -13.803646 -13.803646 -0.090960677 -0.14219554 -0.049242898 -0.081443591 -13.803646 0 1353300 -13.803646 -13.803646 0.089739444 0.095661897 0.074274383 0.099282053 -13.803646 0 1353400 -13.803646 -13.803646 0.010303098 0.014527573 0.020236734 -0.0038550116 -13.803646 0 1353500 -13.803646 -13.803646 4.418615e-05 4.0356085e-05 3.2735448e-05 5.9466916e-05 -13.803646 0 1353600 -13.803646 -13.803646 -3.5327492e-07 -9.5278619e-07 -1.7910397e-06 1.6840011e-06 -13.803646 0 1353692 -13.803646 -13.803646 -1.9831361e-08 -9.9685355e-08 -1.045535e-07 1.4474477e-07 -13.803646 0 Loop time of 10.5195 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8031780899 -13.8036456089 -13.8036456089 Force two-norm initial, final = 0.0932381 1.0944e-09 Force max component initial, final = 0.0890462 4.68354e-10 Final line search alpha, max atom move = 0.5 2.34177e-10 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.24 | 10.24 | 10.24 | 0.0 | 97.34 Neigh | 0.055157 | 0.055157 | 0.055157 | 0.0 | 0.52 Comm | 0.059727 | 0.059727 | 0.059727 | 0.0 | 0.57 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.01 Other | | 0.1641 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137222 ave 137222 max 137222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137222 Ave neighs/atom = 1182.95 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 : 1353692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353692 -13.808542 -13.808542 -7.4764726 4.3010238 -4.6938441 -22.036598 -13.808542 0 1353700 -13.808741 -13.808741 0.63135263 0.49144109 0.3535443 1.0490725 -13.808741 0 1353800 -13.808841 -13.808841 -0.60379783 -0.61576399 -0.24698061 -0.94864888 -13.808841 0 1353900 -13.808843 -13.808843 -0.12792807 -0.15804466 -0.10334323 -0.12239633 -13.808843 0 1354000 -13.808843 -13.808843 -0.0030296824 0.022396858 -0.045541376 0.014055471 -13.808843 0 1354100 -13.808843 -13.808843 0.0056835257 0.0005325011 0.0088994035 0.0076186723 -13.808843 0 1354200 -13.808843 -13.808843 -0.00028928481 -0.00057844907 -0.0015418752 0.0012524698 -13.808843 0 1354300 -13.808843 -13.808843 -0.0013482823 -0.00069183161 -0.0020877609 -0.0012652543 -13.808843 0 1354342 -13.808843 -13.808843 2.1787027e-05 7.3960873e-05 -5.5287037e-06 -3.0710889e-06 -13.808843 0 Loop time of 9.74601 on 1 procs for 650 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8085419288 -13.8088431932 -13.8088431932 Force two-norm initial, final = 0.0756458 2.69001e-07 Force max component initial, final = 0.0712754 2.39117e-07 Final line search alpha, max atom move = 1 2.39117e-07 Iterations, force evaluations = 650 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4923 | 9.4923 | 9.4923 | 0.0 | 97.40 Neigh | 0.045806 | 0.045806 | 0.045806 | 0.0 | 0.47 Comm | 0.055547 | 0.055547 | 0.055547 | 0.0 | 0.57 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.00 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.01 Other | | 0.1515 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137318 ave 137318 max 137318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137318 Ave neighs/atom = 1183.78 Neighbor list builds = 25 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 : 1354342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354342 -13.811462 -13.811462 -3.9595505 4.030896 -4.0867227 -11.822825 -13.811462 0 1354400 -13.811546 -13.811546 0.10138704 0.030536079 0.12972987 0.14389516 -13.811546 0 1354500 -13.811548 -13.811548 -0.017325451 -0.017837232 0.009844575 -0.043983695 -13.811548 0 1354600 -13.811548 -13.811548 -0.073128333 -0.09299477 -0.079580184 -0.046810046 -13.811548 0 1354700 -13.811548 -13.811548 0.017405473 0.002578263 -0.013309695 0.062947852 -13.811548 0 1354800 -13.811548 -13.811548 0.0031582475 0.0024885642 0.0030234332 0.0039627451 -13.811548 0 1354900 -13.811548 -13.811548 0.0028788408 0.0036430172 0.0033451908 0.0016483144 -13.811548 0 1355000 -13.811548 -13.811548 0.00050017139 0.0015574563 0.0015717528 -0.001628695 -13.811548 0 1355048 -13.811548 -13.811548 -3.7110837e-08 4.8404114e-07 -6.1644925e-07 2.1075595e-08 -13.811548 0 Loop time of 10.5543 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8114623747 -13.8115479571 -13.8115479571 Force two-norm initial, final = 0.0432339 6.21048e-08 Force max component initial, final = 0.0382299 1.29253e-08 Final line search alpha, max atom move = 0.5 6.46266e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.315 | 10.315 | 10.315 | 0.0 | 97.73 Neigh | 0.018181 | 0.018181 | 0.018181 | 0.0 | 0.17 Comm | 0.057167 | 0.057167 | 0.057167 | 0.0 | 0.54 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.01 Other | | 0.1633 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137374 ave 137374 max 137374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137374 Ave neighs/atom = 1184.26 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 : 1355048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355048 -13.810842 -13.810842 1.1336855 3.4259472 -2.8860171 2.8611264 -13.810842 0 1355100 -13.810847 -13.810847 0.16420955 0.033920766 0.22117822 0.23752967 -13.810847 0 1355200 -13.810847 -13.810847 0.012952089 0.03432126 -0.015417598 0.019952603 -13.810847 0 1355300 -13.810847 -13.810847 0.01008659 0.022212442 -0.0022570954 0.010304422 -13.810847 0 1355400 -13.810847 -13.810847 0.0018357973 0.0055436102 -0.0032537779 0.0032175595 -13.810847 0 1355500 -13.810847 -13.810847 0.00012922254 0.00014957405 9.6724688e-05 0.00014136887 -13.810847 0 1355600 -13.810847 -13.810847 9.83271e-06 1.01518e-05 8.9922874e-06 1.0354042e-05 -13.810847 0 1355700 -13.810847 -13.810847 1.6298732e-07 2.5982984e-07 2.8239379e-08 2.0089273e-07 -13.810847 0 1355763 -13.810847 -13.810847 1.2353309e-10 1.1043176e-09 1.8526468e-10 -9.1898302e-10 -13.810847 0 Loop time of 10.6536 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8108416354 -13.8108470794 -13.8108470794 Force two-norm initial, final = 0.0172968 5.39193e-11 Force max component initial, final = 0.0110765 1.12036e-11 Final line search alpha, max atom move = 0.5 5.60179e-12 Iterations, force evaluations = 715 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.427 | 10.427 | 10.427 | 0.0 | 97.88 Neigh | 0.0036538 | 0.0036538 | 0.0036538 | 0.0 | 0.03 Comm | 0.057124 | 0.057124 | 0.057124 | 0.0 | 0.54 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.01 Other | | 0.1647 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137406 ave 137406 max 137406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137406 Ave neighs/atom = 1184.53 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355763 -13.806445 -13.806445 6.7028578 2.364757 -1.4028861 19.146702 -13.806445 0 1355800 -13.806629 -13.806629 0.22536193 0.17421499 0.4417677 0.060103098 -13.806629 0 1355900 -13.806647 -13.806647 0.02600241 -0.32450153 0.19343871 0.20907005 -13.806647 0 1356000 -13.806647 -13.806647 0.095464829 0.10927056 0.16730484 0.009819094 -13.806647 0 1356100 -13.806647 -13.806647 0.040527235 0.054525147 0.047800101 0.019256459 -13.806647 0 1356200 -13.806647 -13.806647 -0.027658971 -0.040926578 -0.032164279 -0.0098860555 -13.806647 0 1356300 -13.806647 -13.806647 -0.0027146036 -0.0063002501 -0.0018135398 -3.0020854e-05 -13.806647 0 1356400 -13.806647 -13.806647 -0.00035591028 -0.0017202253 0.00011576921 0.00053672528 -13.806647 0 1356500 -13.806647 -13.806647 0.00021636677 0.00017809589 0.00017606562 0.00029493881 -13.806647 0 1356600 -13.806647 -13.806647 -1.9230309e-05 -5.8097265e-05 -6.4504408e-05 6.4910744e-05 -13.806647 0 1356700 -13.806647 -13.806647 -0.00015686442 -0.000123828 -0.00012012105 -0.00022664421 -13.806647 0 1356800 -13.806647 -13.806647 3.8203123e-06 8.9727489e-06 9.999804e-06 -7.511616e-06 -13.806647 0 1356900 -13.806647 -13.806647 3.5389372e-07 -4.1820029e-08 5.3668334e-07 5.6681784e-07 -13.806647 0 1357000 -13.806647 -13.806647 2.3179612e-08 1.8329229e-08 4.9984443e-08 1.2251638e-09 -13.806647 0 1357070 -13.806647 -13.806647 8.7003605e-10 -2.570937e-10 2.2785985e-09 5.8860337e-10 -13.806647 0 Loop time of 19.4482 on 1 procs for 1307 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8064447622 -13.8066473065 -13.8066473065 Force two-norm initial, final = 0.0638816 8.18265e-12 Force max component initial, final = 0.0619061 7.36898e-12 Final line search alpha, max atom move = 1 7.36898e-12 Iterations, force evaluations = 1307 2609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.022 | 19.022 | 19.022 | 0.0 | 97.81 Neigh | 0.019296 | 0.019296 | 0.019296 | 0.0 | 0.10 Comm | 0.10512 | 0.10512 | 0.10512 | 0.0 | 0.54 Output | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.00 Modify | 0.0012131 | 0.0012131 | 0.0012131 | 0.0 | 0.01 Other | | 0.3002 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137374 ave 137374 max 137374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137374 Ave neighs/atom = 1184.26 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 : 1357070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357070 -13.799179 -13.799179 11.374775 1.0008402 0.030720977 33.092765 -13.799179 0 1357100 -13.799705 -13.799705 0.35997008 0.36743286 0.35401812 0.35845927 -13.799705 0 1357200 -13.79975 -13.79975 -0.072370066 -0.13573505 0.0026427267 -0.084017879 -13.79975 0 1357300 -13.799751 -13.799751 -0.088356243 -0.022257414 0.0064785732 -0.24928989 -13.799751 0 1357400 -13.799751 -13.799751 -0.0061232418 -0.01294269 0.013779548 -0.019206584 -13.799751 0 1357500 -13.799751 -13.799751 -0.017159517 -0.0094751896 -0.025603523 -0.016399839 -13.799751 0 1357600 -13.799751 -13.799751 -0.0016724755 -0.006138535 0.0030540497 -0.0019329414 -13.799751 0 1357700 -13.799751 -13.799751 -0.0018385436 -9.1935241e-05 -0.0033496221 -0.0020740734 -13.799751 0 1357782 -13.799751 -13.799751 1.1464254e-05 4.22405e-06 2.0880345e-05 9.2883683e-06 -13.799751 0 Loop time of 10.638 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.799179392 -13.7997510551 -13.7997510551 Force two-norm initial, final = 0.109372 7.05976e-07 Force max component initial, final = 0.10702 1.54022e-07 Final line search alpha, max atom move = 0.5 7.70112e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.362 | 10.362 | 10.362 | 0.0 | 97.41 Neigh | 0.051272 | 0.051272 | 0.051272 | 0.0 | 0.48 Comm | 0.059759 | 0.059759 | 0.059759 | 0.0 | 0.56 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.01 Other | | 0.1639 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137310 ave 137310 max 137310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137310 Ave neighs/atom = 1183.71 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 : 1357782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357782 -13.790494 -13.790494 14.211193 -0.363704 1.1127175 41.884564 -13.790494 0 1357800 -13.791271 -13.791271 -0.32562297 -1.2547183 -1.7454656 2.023315 -13.791271 0 1357900 -13.791363 -13.791363 -0.22528482 -1.0367842 0.0023567248 0.35857303 -13.791363 0 1358000 -13.79137 -13.79137 -0.02296627 -0.044071897 -0.012434701 -0.012392212 -13.79137 0 1358100 -13.79137 -13.79137 -0.10582004 -0.14470731 -0.090254519 -0.082498273 -13.79137 0 1358200 -13.79137 -13.79137 -6.1715932e-05 0.00071257978 0.00015298486 -0.0010507124 -13.79137 0 1358300 -13.79137 -13.79137 0.00064474627 0.00059331937 0.00060421492 0.00073670453 -13.79137 0 1358400 -13.79137 -13.79137 -3.4635817e-06 6.0714973e-07 -7.0704065e-05 5.970617e-05 -13.79137 0 1358488 -13.79137 -13.79137 9.9836256e-10 2.374591e-09 5.748522e-10 4.5644495e-11 -13.79137 0 Loop time of 10.5821 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7904940827 -13.7913697927 -13.7913697927 Force two-norm initial, final = 0.138407 1.59009e-09 Force max component initial, final = 0.1355 4.57858e-10 Final line search alpha, max atom move = 0.5 2.28929e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.291 | 10.291 | 10.291 | 0.0 | 97.25 Neigh | 0.065836 | 0.065836 | 0.065836 | 0.0 | 0.62 Comm | 0.060783 | 0.060783 | 0.060783 | 0.0 | 0.57 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.00 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.01 Other | | 0.164 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137262 ave 137262 max 137262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137262 Ave neighs/atom = 1183.29 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 : 1358488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358488 -13.781605 -13.781605 15.067237 -1.6225744 1.6491556 45.17513 -13.781605 0 1358500 -13.782405 -13.782405 -1.1011874 -0.34754552 -1.5064574 -1.4495592 -13.782405 0 1358600 -13.782577 -13.782577 -0.90330467 -1.5769394 -0.33096979 -0.80200483 -13.782577 0 1358700 -13.782587 -13.782587 -0.2607213 -0.64646291 0.17609864 -0.31179964 -13.782587 0 1358800 -13.78259 -13.78259 0.27556763 0.098207767 0.49810937 0.23038575 -13.78259 0 1358900 -13.782596 -13.782596 -0.006975413 -0.043438371 0.015804616 0.0067075157 -13.782596 0 1359000 -13.782596 -13.782596 -0.038018597 -0.025948795 -0.036156549 -0.051950447 -13.782596 0 1359100 -13.782596 -13.782596 0.00026948686 -8.2998762e-05 0.00075178831 0.00013967105 -13.782596 0 1359200 -13.782596 -13.782596 0.0001193148 0.00017929064 0.00012611073 5.2543028e-05 -13.782596 0 1359239 -13.782596 -13.782596 1.903141e-07 -6.5903347e-07 -1.7196207e-06 2.9495965e-06 -13.782596 0 Loop time of 11.2545 on 1 procs for 751 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7816053205 -13.7825958304 -13.7825958304 Force two-norm initial, final = 0.149407 4.70091e-08 Force max component initial, final = 0.14621 1.23695e-08 Final line search alpha, max atom move = 0.5 6.18473e-09 Iterations, force evaluations = 751 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.96 | 10.96 | 10.96 | 0.0 | 97.38 Neigh | 0.055011 | 0.055011 | 0.055011 | 0.0 | 0.49 Comm | 0.063601 | 0.063601 | 0.063601 | 0.0 | 0.57 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.01 Other | | 0.1751 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137086 ave 137086 max 137086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137086 Ave neighs/atom = 1181.78 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 : 1359239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359239 -13.773242 -13.773242 14.634084 -2.3697493 1.856016 44.415986 -13.773242 0 1359300 -13.774141 -13.774141 -5.9834689 -5.3373983 -4.8774577 -7.7355507 -13.774141 0 1359400 -13.774181 -13.774181 0.037999493 0.14074818 0.1466134 -0.1733631 -13.774181 0 1359500 -13.774181 -13.774181 -0.0020514939 0.019281103 0.0210123 -0.046447885 -13.774181 0 1359600 -13.774181 -13.774181 0.003114749 0.043843181 -0.040741721 0.0062427869 -13.774181 0 1359700 -13.774181 -13.774181 0.020747202 -0.0024282212 0.044523455 0.020146371 -13.774181 0 1359800 -13.774181 -13.774181 -0.005656577 -0.014524628 0.0036033563 -0.0060484597 -13.774181 0 1359900 -13.774181 -13.774181 0.00067146975 -0.00099196332 0.0026062796 0.00040009299 -13.774181 0 1359951 -13.774181 -13.774181 2.4558399e-05 1.2352349e-05 3.5248464e-05 2.6074383e-05 -13.774181 0 Loop time of 10.6628 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7732423498 -13.7741809741 -13.7741809741 Force two-norm initial, final = 0.147019 8.01622e-07 Force max component initial, final = 0.143824 1.85275e-07 Final line search alpha, max atom move = 0.5 9.26376e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.37 | 10.37 | 10.37 | 0.0 | 97.25 Neigh | 0.065828 | 0.065828 | 0.065828 | 0.0 | 0.62 Comm | 0.060635 | 0.060635 | 0.060635 | 0.0 | 0.57 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.01 Other | | 0.1655 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137053 ave 137053 max 137053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137053 Ave neighs/atom = 1181.49 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 : 1359951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359951 -13.777556 -13.777556 -5.3875728 -1.1639972 1.3083075 -16.307029 -13.777556 0 1360000 -13.777701 -13.777701 0.10829109 0.14305528 0.073869328 0.10794868 -13.777701 0 1360100 -13.777706 -13.777706 -0.05928846 -0.0099849615 -0.14320547 -0.024674948 -13.777706 0 1360200 -13.777707 -13.777707 -0.040726571 -0.057691239 -0.024774084 -0.039714389 -13.777707 0 1360300 -13.777707 -13.777707 -0.040800853 -0.02913311 -0.055926114 -0.037343333 -13.777707 0 1360400 -13.777707 -13.777707 -0.0077819734 -0.0093521601 -0.0075632793 -0.0064304809 -13.777707 0 1360500 -13.777707 -13.777707 0.0037152223 0.0036257169 0.0046022923 0.0029176577 -13.777707 0 1360600 -13.777707 -13.777707 -0.0026187538 -0.0033233318 -0.0026142749 -0.0019186548 -13.777707 0 1360657 -13.777707 -13.777707 1.219664e-06 6.3991268e-06 -2.6150479e-06 -1.2508691e-07 -13.777707 0 Loop time of 10.534 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7775559905 -13.7777066187 -13.7777066187 Force two-norm initial, final = 0.0541568 7.58709e-07 Force max component initial, final = 0.0528298 1.52043e-07 Final line search alpha, max atom move = 0.5 7.60215e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.273 | 10.273 | 10.273 | 0.0 | 97.52 Neigh | 0.036589 | 0.036589 | 0.036589 | 0.0 | 0.35 Comm | 0.058641 | 0.058641 | 0.058641 | 0.0 | 0.56 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.01 Other | | 0.1648 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137057 ave 137057 max 137057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137057 Ave neighs/atom = 1181.53 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 : 1360657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360657 -13.769374 -13.769374 13.125238 -3.0040156 2.2889267 40.090804 -13.769374 0 1360700 -13.770112 -13.770112 -1.3514566 0.35130019 -1.2648027 -3.1408674 -13.770112 0 1360800 -13.770136 -13.770136 -0.3176012 -0.92761544 -0.83330084 0.80811267 -13.770136 0 1360900 -13.77014 -13.77014 0.32010564 0.54458305 0.45241454 -0.036680678 -13.77014 0 1361000 -13.770141 -13.770141 -0.14101175 -0.42074015 -0.22742499 0.22512987 -13.770141 0 1361100 -13.770142 -13.770142 -0.027020252 -0.070882946 0.019883765 -0.030061576 -13.770142 0 1361200 -13.770142 -13.770142 0.0075001007 0.015705228 0.0039037879 0.0028912859 -13.770142 0 1361300 -13.770142 -13.770142 -0.0044664539 -0.00046470079 -0.010018133 -0.0029165275 -13.770142 0 1361400 -13.770142 -13.770142 0.0017549776 -0.0030002709 0.00367266 0.0045925438 -13.770142 0 1361500 -13.770142 -13.770142 -0.00094187181 -0.00083435662 -0.0010600238 -0.00093123501 -13.770142 0 1361600 -13.770142 -13.770142 8.556294e-05 0.00045948902 8.3524525e-05 -0.00028632472 -13.770142 0 1361700 -13.770142 -13.770142 3.0718105e-07 -4.948742e-06 3.7152645e-06 2.1550206e-06 -13.770142 0 1361800 -13.770142 -13.770142 -1.0402919e-07 -1.4025517e-07 -1.2672879e-07 -4.5103621e-08 -13.770142 0 1361900 -13.770142 -13.770142 -1.5878337e-09 1.0902732e-09 -2.4228021e-09 -3.4309722e-09 -13.770142 0 1361974 -13.770142 -13.770142 -2.2832568e-10 -4.8655788e-10 -2.1556477e-10 1.7145608e-11 -13.770142 0 Loop time of 19.6503 on 1 procs for 1317 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7693740867 -13.7701416547 -13.7701416547 Force two-norm initial, final = 0.132976 1.74554e-12 Force max component initial, final = 0.129855 1.57682e-12 Final line search alpha, max atom move = 1 1.57682e-12 Iterations, force evaluations = 1317 2631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.191 | 19.191 | 19.191 | 0.0 | 97.66 Neigh | 0.044127 | 0.044127 | 0.044127 | 0.0 | 0.22 Comm | 0.10871 | 0.10871 | 0.10871 | 0.0 | 0.55 Output | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.00 Modify | 0.0012066 | 0.0012066 | 0.0012066 | 0.0 | 0.01 Other | | 0.3052 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136997 ave 136997 max 136997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136997 Ave neighs/atom = 1181.01 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 : 1361974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361974 -13.762906 -13.762906 11.568637 -3.0021662 2.0468755 35.661201 -13.762906 0 1362000 -13.763455 -13.763455 -2.1402446 -4.0761579 3.0430979 -5.3876738 -13.763455 0 1362100 -13.763503 -13.763503 -0.5280359 -0.80779108 -0.500449 -0.27586764 -13.763503 0 1362200 -13.763508 -13.763508 0.15181105 0.080525679 0.17728751 0.19761995 -13.763508 0 1362300 -13.763509 -13.763509 0.057204068 0.14591523 -0.011544518 0.037241491 -13.763509 0 1362400 -13.76351 -13.76351 0.011356547 0.047617327 0.014770584 -0.028318269 -13.76351 0 1362500 -13.76351 -13.76351 0.0041534649 0.0063166176 0.0071636923 -0.0010199154 -13.76351 0 1362600 -13.76351 -13.76351 0.014982551 0.013385519 0.023611151 0.0079509825 -13.76351 0 1362700 -13.76351 -13.76351 5.9276112e-05 0.0004600433 0.00042769998 -0.00070991495 -13.76351 0 1362800 -13.76351 -13.76351 0.00093950838 0.0021321047 0.00073827527 -5.1854817e-05 -13.76351 0 1362900 -13.76351 -13.76351 -0.00043328829 -0.0011551641 -0.00049777805 0.00035307725 -13.76351 0 1363000 -13.76351 -13.76351 2.9816532e-05 -0.00011847936 0.00032628389 -0.00011835494 -13.76351 0 1363034 -13.76351 -13.76351 -1.13026e-07 -4.9437019e-06 2.8687152e-07 4.3177523e-06 -13.76351 0 Loop time of 15.7955 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7629057463 -13.7635102466 -13.7635102466 Force two-norm initial, final = 0.118359 1.81806e-07 Force max component initial, final = 0.11556 3.61469e-08 Final line search alpha, max atom move = 0.5 1.80734e-08 Iterations, force evaluations = 1060 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.412 | 15.412 | 15.412 | 0.0 | 97.57 Neigh | 0.051323 | 0.051323 | 0.051323 | 0.0 | 0.32 Comm | 0.087187 | 0.087187 | 0.087187 | 0.0 | 0.55 Output | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.00 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.01 Other | | 0.2439 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136943 ave 136943 max 136943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136943 Ave neighs/atom = 1180.54 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 : 1363034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363034 -13.757496 -13.757496 9.7092685 -2.7949549 1.7121137 30.210647 -13.757496 0 1363100 -13.757923 -13.757923 0.46541982 0.86391516 0.97055937 -0.43821508 -13.757923 0 1363200 -13.757928 -13.757928 0.086685597 0.14529881 0.080158364 0.034599612 -13.757928 0 1363300 -13.75793 -13.75793 0.14018107 -0.0078781521 0.20936947 0.2190519 -13.75793 0 1363400 -13.757931 -13.757931 -0.21552462 -0.23723447 -0.080175683 -0.32916372 -13.757931 0 1363500 -13.757932 -13.757932 0.0035432833 -0.0057747694 0.0056181448 0.010786474 -13.757932 0 1363600 -13.757932 -13.757932 -0.0055188441 -0.0046054465 -0.0064743652 -0.0054767204 -13.757932 0 1363700 -13.757932 -13.757932 0.0035814891 0.0073845899 0.0023455459 0.0010143315 -13.757932 0 1363800 -13.757932 -13.757932 4.9795227e-05 3.2790422e-05 4.1924063e-05 7.4671195e-05 -13.757932 0 1363811 -13.757932 -13.757932 -5.3228484e-07 -5.7166683e-07 3.7163549e-08 -1.0623513e-06 -13.757932 0 Loop time of 11.5782 on 1 procs for 777 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7574955571 -13.7579321629 -13.7579321629 Force two-norm initial, final = 0.10034 1.53934e-08 Force max component initial, final = 0.0979374 3.44391e-09 Final line search alpha, max atom move = 0.5 1.72196e-09 Iterations, force evaluations = 777 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.306 | 11.306 | 11.306 | 0.0 | 97.65 Neigh | 0.028928 | 0.028928 | 0.028928 | 0.0 | 0.25 Comm | 0.06336 | 0.06336 | 0.06336 | 0.0 | 0.55 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.01 Other | | 0.1793 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136903 ave 136903 max 136903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136903 Ave neighs/atom = 1180.2 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 : 1363811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363811 -13.753154 -13.753154 7.8210948 -2.3867537 1.388109 24.461929 -13.753154 0 1363900 -13.753441 -13.753441 0.0016263162 0.08390173 0.14252111 -0.22154389 -13.753441 0 1364000 -13.753442 -13.753442 0.057743688 0.1770226 0.031096316 -0.034887856 -13.753442 0 1364100 -13.753442 -13.753442 0.02551043 0.12010465 0.010415922 -0.053989283 -13.753442 0 1364200 -13.753442 -13.753442 0.0060844495 0.0025599989 0.0011579292 0.01453542 -13.753442 0 1364300 -13.753442 -13.753442 0.00071491788 0.00013077124 0.00428663 -0.0022726476 -13.753442 0 1364400 -13.753442 -13.753442 -2.1645934e-05 0.00018597687 -0.00017823784 -7.2676832e-05 -13.753442 0 1364500 -13.753442 -13.753442 3.0601891e-07 3.3615503e-06 -1.2648589e-05 1.0205095e-05 -13.753442 0 1364600 -13.753442 -13.753442 7.5589365e-08 1.9605302e-08 1.0990237e-07 9.7260429e-08 -13.753442 0 1364646 -13.753442 -13.753442 7.4896042e-08 1.1054263e-07 3.4875092e-08 7.9270405e-08 -13.753442 0 Loop time of 12.4252 on 1 procs for 835 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7531542943 -13.7534422599 -13.7534422599 Force two-norm initial, final = 0.0812812 4.55937e-10 Force max component initial, final = 0.0793294 3.58605e-10 Final line search alpha, max atom move = 1 3.58605e-10 Iterations, force evaluations = 835 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.123 | 12.123 | 12.123 | 0.0 | 97.57 Neigh | 0.039906 | 0.039906 | 0.039906 | 0.0 | 0.32 Comm | 0.068756 | 0.068756 | 0.068756 | 0.0 | 0.55 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.01 Other | | 0.1922 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136847 ave 136847 max 136847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136847 Ave neighs/atom = 1179.72 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 : 1364646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364646 -13.749867 -13.749867 5.8981097 -1.9209113 1.0612735 18.553967 -13.749867 0 1364700 -13.750031 -13.750031 0.32871675 -0.065160201 -0.0016371944 1.0529476 -13.750031 0 1364800 -13.750035 -13.750035 -0.0077516851 -0.073012619 0.05190737 -0.0021498063 -13.750035 0 1364900 -13.750035 -13.750035 0.0059040401 0.0030430684 0.0037396018 0.01092945 -13.750035 0 1365000 -13.750035 -13.750035 -1.3802339e-05 -1.50321e-05 -1.4022093e-05 -1.2352822e-05 -13.750035 0 1365100 -13.750035 -13.750035 -5.1374285e-05 -0.00038704623 0.0001988899 3.4033477e-05 -13.750035 0 1365161 -13.750035 -13.750035 -2.7340126e-05 -7.224327e-05 -2.5635172e-05 1.5858064e-05 -13.750035 0 Loop time of 7.69206 on 1 procs for 515 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7498671221 -13.7500349952 -13.7500349952 Force two-norm initial, final = 0.0616908 2.70895e-07 Force max component initial, final = 0.0601879 2.34412e-07 Final line search alpha, max atom move = 1 2.34412e-07 Iterations, force evaluations = 515 1029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4937 | 7.4937 | 7.4937 | 0.0 | 97.42 Neigh | 0.036489 | 0.036489 | 0.036489 | 0.0 | 0.47 Comm | 0.042948 | 0.042948 | 0.042948 | 0.0 | 0.56 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.01 Other | | 0.1183 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136847 ave 136847 max 136847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136847 Ave neighs/atom = 1179.72 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 : 1365161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365161 -13.747611 -13.747611 4.0343959 -1.3356205 0.71785436 12.720954 -13.747611 0 1365200 -13.747686 -13.747686 -0.0059134873 -0.012210312 -0.061514301 0.055984151 -13.747686 0 1365300 -13.747691 -13.747691 0.0039305325 0.01257478 -0.013839352 0.013056169 -13.747691 0 1365400 -13.747691 -13.747691 -0.0043719023 0.010353007 -0.025407552 0.0019388385 -13.747691 0 1365500 -13.747691 -13.747691 0.00021433015 0.00076951507 -0.00040659965 0.00028007504 -13.747691 0 1365541 -13.747691 -13.747691 -1.1750085e-07 -2.3727484e-07 -4.1268418e-08 -7.3959301e-08 -13.747691 0 Loop time of 5.6599 on 1 procs for 380 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7476106778 -13.7476907579 -13.7476907579 Force two-norm initial, final = 0.0423028 3.33284e-08 Force max component initial, final = 0.0412754 9.08155e-09 Final line search alpha, max atom move = 0.5 4.54077e-09 Iterations, force evaluations = 380 757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5167 | 5.5167 | 5.5167 | 0.0 | 97.47 Neigh | 0.022249 | 0.022249 | 0.022249 | 0.0 | 0.39 Comm | 0.032136 | 0.032136 | 0.032136 | 0.0 | 0.57 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.01 Other | | 0.08834 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136911 ave 136911 max 136911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136911 Ave neighs/atom = 1180.27 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 : 1365541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365541 -13.746363 -13.746363 2.2147712 -0.76900033 0.4026685 7.0106454 -13.746363 0 1365600 -13.746386 -13.746386 -0.3879309 -0.18516085 -0.56937339 -0.40925847 -13.746386 0 1365700 -13.746387 -13.746387 0.25238116 0.43632166 0.072130398 0.24869144 -13.746387 0 1365800 -13.746387 -13.746387 0.028930619 0.067965721 -0.018340999 0.037167134 -13.746387 0 1365900 -13.746388 -13.746388 -0.13401776 -0.13948325 -0.14664903 -0.115921 -13.746388 0 1366000 -13.746388 -13.746388 0.00043134742 0.0098527073 -0.0036096427 -0.0049490224 -13.746388 0 1366100 -13.746388 -13.746388 -0.0055810311 -0.0091021553 -0.012726084 0.0050851457 -13.746388 0 1366200 -13.746388 -13.746388 0.0052035855 0.0030935363 0.0089168027 0.0036004175 -13.746388 0 1366300 -13.746388 -13.746388 0.00017283424 0.00020821406 0.00013888458 0.00017140409 -13.746388 0 1366400 -13.746388 -13.746388 0.0001047352 0.0001445919 0.00012445514 4.515855e-05 -13.746388 0 1366500 -13.746388 -13.746388 3.2036555e-05 2.8018855e-06 3.6581921e-05 5.6725859e-05 -13.746388 0 1366600 -13.746388 -13.746388 -1.9215065e-05 -2.4291373e-05 -2.7804724e-05 -5.5490987e-06 -13.746388 0 1366618 -13.746388 -13.746388 -1.3802673e-09 6.2701977e-08 8.4277509e-08 -1.5112029e-07 -13.746388 0 Loop time of 16.0041 on 1 procs for 1077 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7463628431 -13.746387612 -13.746387612 Force two-norm initial, final = 0.0233279 3.16448e-09 Force max component initial, final = 0.0227509 7.18532e-10 Final line search alpha, max atom move = 0.5 3.59266e-10 Iterations, force evaluations = 1077 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.649 | 15.649 | 15.649 | 0.0 | 97.78 Neigh | 0.014767 | 0.014767 | 0.014767 | 0.0 | 0.09 Comm | 0.088145 | 0.088145 | 0.088145 | 0.0 | 0.55 Output | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.00 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.01 Other | | 0.2507 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136815 ave 136815 max 136815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136815 Ave neighs/atom = 1179.44 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 : 1366618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366618 -13.74611 -13.74611 0.47862849 -0.12382526 0.081985937 1.4777248 -13.74611 0 1366700 -13.746112 -13.746112 -0.022078031 0.0040457715 -0.021766065 -0.048513798 -13.746112 0 1366800 -13.746112 -13.746112 0.00040855374 -0.00072526473 -0.00055760696 0.0025085329 -13.746112 0 1366900 -13.746112 -13.746112 -6.9661354e-06 -2.598502e-06 5.650677e-06 -2.3950581e-05 -13.746112 0 1366978 -13.746112 -13.746112 6.3193555e-08 -6.4790661e-07 -2.3104814e-07 1.0685354e-06 -13.746112 0 Loop time of 5.35247 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7461104555 -13.7461115688 -13.7461115688 Force two-norm initial, final = 0.00490437 6.14928e-09 Force max component initial, final = 0.00479594 3.46792e-09 Final line search alpha, max atom move = 0.5 1.73396e-09 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2391 | 5.2391 | 5.2391 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028833 | 0.028833 | 0.028833 | 0.0 | 0.54 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.01 Other | | 0.08409 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136769 ave 136769 max 136769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136769 Ave neighs/atom = 1179.04 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366978 -13.746852 -13.746852 -1.2206175 0.45751302 -0.21089464 -3.9084708 -13.746852 0 1367000 -13.746859 -13.746859 0.029701427 0.091221055 -0.003459396 0.0013426207 -13.746859 0 1367100 -13.746859 -13.746859 0.034461537 0.01461893 0.046009306 0.042756376 -13.746859 0 1367200 -13.74686 -13.74686 0.038152917 0.046069214 0.05923501 0.0091545273 -13.74686 0 1367300 -13.74686 -13.74686 0.012733728 0.015797303 0.0017206901 0.020683192 -13.74686 0 1367400 -13.74686 -13.74686 0.0012726772 0.0016922133 -0.00037599058 0.002501809 -13.74686 0 1367500 -13.74686 -13.74686 -0.00011110258 7.1564271e-05 -0.00013699604 -0.00026787597 -13.74686 0 1367600 -13.74686 -13.74686 0.00018680052 4.0835811e-05 9.4663388e-05 0.00042490235 -13.74686 0 1367700 -13.74686 -13.74686 5.1312262e-05 3.6867373e-05 3.8405504e-05 7.8663908e-05 -13.74686 0 1367800 -13.74686 -13.74686 1.3761801e-06 3.9531808e-06 1.3324801e-06 -1.1571205e-06 -13.74686 0 1367900 -13.74686 -13.74686 2.4757728e-08 -1.296701e-08 -1.9985169e-08 1.0722536e-07 -13.74686 0 1367911 -13.74686 -13.74686 -1.1333009e-08 -4.8563927e-09 -4.2124035e-09 -2.4930231e-08 -13.74686 0 Loop time of 13.896 on 1 procs for 933 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7468515748 -13.7468595835 -13.7468595835 Force two-norm initial, final = 0.0130148 9.83001e-11 Force max component initial, final = 0.0126852 8.09124e-11 Final line search alpha, max atom move = 1 8.09124e-11 Iterations, force evaluations = 933 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.598 | 13.598 | 13.598 | 0.0 | 97.86 Neigh | 0.0038059 | 0.0038059 | 0.0038059 | 0.0 | 0.03 Comm | 0.074904 | 0.074904 | 0.074904 | 0.0 | 0.54 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.01 Other | | 0.2181 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136721 ave 136721 max 136721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136721 Ave neighs/atom = 1178.63 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367911 -13.748595 -13.748595 -2.8919022 1.0169056 -0.53383507 -9.1587772 -13.748595 0 1368000 -13.74864 -13.74864 0.010062127 0.029908107 -0.14971448 0.14999276 -13.74864 0 1368100 -13.74864 -13.74864 0.010308249 0.014993529 0.006550561 0.0093806575 -13.74864 0 1368200 -13.74864 -13.74864 0.0097704648 0.018506708 0.022757229 -0.011952543 -13.74864 0 1368300 -13.74864 -13.74864 -0.0011476331 -0.0010411392 -0.0019724885 -0.00042927171 -13.74864 0 1368400 -13.74864 -13.74864 -0.00010200873 0.00067473917 -0.00047688835 -0.000503877 -13.74864 0 1368500 -13.74864 -13.74864 0.001409527 0.0015791392 0.0015735861 0.0010758557 -13.74864 0 1368600 -13.74864 -13.74864 7.9655941e-07 -0.00031092818 0.00015951332 0.00015380454 -13.74864 0 1368620 -13.74864 -13.74864 -9.3850121e-08 7.1644843e-06 -8.3159686e-06 8.6993398e-07 -13.74864 0 Loop time of 10.5716 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7485953946 -13.7486401183 -13.7486401183 Force two-norm initial, final = 0.0304831 1.57459e-07 Force max component initial, final = 0.0297238 2.7108e-08 Final line search alpha, max atom move = 0.5 1.3554e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.331 | 10.331 | 10.331 | 0.0 | 97.73 Neigh | 0.018487 | 0.018487 | 0.018487 | 0.0 | 0.17 Comm | 0.057663 | 0.057663 | 0.057663 | 0.0 | 0.55 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.01 Other | | 0.163 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136745 ave 136745 max 136745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136745 Ave neighs/atom = 1178.84 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 : 1368620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368620 -13.751361 -13.751361 -4.5662178 1.4762862 -0.81855028 -14.356389 -13.751361 0 1368700 -13.751469 -13.751469 0.1877054 0.17086872 0.22846294 0.16378455 -13.751469 0 1368800 -13.751472 -13.751472 0.086641933 0.055368246 -0.083928932 0.28848648 -13.751472 0 1368900 -13.751472 -13.751472 0.05030474 -0.057717619 0.035164492 0.17346735 -13.751472 0 1369000 -13.751472 -13.751472 0.01207815 -0.11526364 0.056680854 0.094817232 -13.751472 0 1369100 -13.751472 -13.751472 -0.0045246581 -0.00026813716 -0.015624251 0.0023184142 -13.751472 0 1369200 -13.751472 -13.751472 0.0038615647 0.0089219723 0.0032140085 -0.0005512866 -13.751472 0 1369300 -13.751472 -13.751472 0.00054005534 -0.001296477 0.0021113408 0.00080530217 -13.751472 0 1369326 -13.751472 -13.751472 -1.4571407e-07 1.4004322e-07 1.2725164e-06 -1.8497019e-06 -13.751472 0 Loop time of 10.5115 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7513612385 -13.7514722687 -13.7514722687 Force two-norm initial, final = 0.0477276 3.20899e-07 Force max component initial, final = 0.0465864 5.99562e-08 Final line search alpha, max atom move = 0.5 2.99781e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.272 | 10.272 | 10.272 | 0.0 | 97.72 Neigh | 0.018496 | 0.018496 | 0.018496 | 0.0 | 0.18 Comm | 0.057537 | 0.057537 | 0.057537 | 0.0 | 0.55 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.01 Other | | 0.1625 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136737 ave 136737 max 136737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136737 Ave neighs/atom = 1178.77 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 : 1369326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369326 -13.755172 -13.755172 -6.1267277 1.9402105 -1.0897909 -19.230603 -13.755172 0 1369400 -13.755371 -13.755371 0.45608379 1.2031831 0.22987745 -0.06480916 -13.755371 0 1369500 -13.755376 -13.755376 0.12993237 0.063899629 0.41235124 -0.086453751 -13.755376 0 1369600 -13.755377 -13.755377 0.032114564 -0.039336331 -0.0030611589 0.13874118 -13.755377 0 1369700 -13.755377 -13.755377 -0.0095742764 -0.019557038 -0.05562276 0.046456969 -13.755377 0 1369800 -13.755377 -13.755377 -0.0005795764 -0.0031359278 0.00056220536 0.00083499325 -13.755377 0 1369900 -13.755377 -13.755377 -0.0016014661 -0.0025854123 0.00020218822 -0.0024211743 -13.755377 0 1370000 -13.755377 -13.755377 -3.3858204e-07 1.6399699e-06 -2.4626944e-07 -2.4094466e-06 -13.755377 0 1370038 -13.755377 -13.755377 2.3134516e-09 5.1322793e-09 -4.8719962e-10 2.2952752e-09 -13.755377 0 Loop time of 10.6098 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7551721523 -13.7553768147 -13.7553768147 Force two-norm initial, final = 0.0639267 5.17513e-09 Force max component initial, final = 0.0623911 1.11254e-09 Final line search alpha, max atom move = 0.5 5.56268e-10 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.339 | 10.339 | 10.339 | 0.0 | 97.45 Neigh | 0.046191 | 0.046191 | 0.046191 | 0.0 | 0.44 Comm | 0.059444 | 0.059444 | 0.059444 | 0.0 | 0.56 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.00 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.01 Other | | 0.1644 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136817 ave 136817 max 136817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136817 Ave neighs/atom = 1179.46 Neighbor list builds = 25 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 : 1370038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370038 -13.760044 -13.760044 -7.6656584 2.2636675 -1.3473953 -23.913247 -13.760044 0 1370100 -13.760361 -13.760361 0.13204603 0.061837243 0.083647382 0.25065346 -13.760361 0 1370200 -13.760367 -13.760367 0.026322368 -0.05950213 0.045148315 0.093320919 -13.760367 0 1370300 -13.760368 -13.760368 0.055555176 0.35427437 -0.36015751 0.17254866 -13.760368 0 1370400 -13.760368 -13.760368 0.0025614583 0.0032361084 0.0017830463 0.0026652203 -13.760368 0 1370500 -13.760368 -13.760368 0.00012011171 -0.00015643619 -0.00086249507 0.0013792664 -13.760368 0 1370530 -13.760368 -13.760368 5.0694963e-05 0.00057744165 -0.00036512465 -6.0232113e-05 -13.760368 0 Loop time of 7.34377 on 1 procs for 492 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.760044206 -13.7603683539 -13.7603683539 Force two-norm initial, final = 0.0794463 2.27482e-06 Force max component initial, final = 0.0775632 1.87226e-06 Final line search alpha, max atom move = 1 1.87226e-06 Iterations, force evaluations = 492 981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1437 | 7.1437 | 7.1437 | 0.0 | 97.28 Neigh | 0.044401 | 0.044401 | 0.044401 | 0.0 | 0.60 Comm | 0.041574 | 0.041574 | 0.041574 | 0.0 | 0.57 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.01 Other | | 0.1134 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136897 ave 136897 max 136897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136897 Ave neighs/atom = 1180.15 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370530 -13.765976 -13.765976 -9.1546901 2.4440063 -1.5988298 -28.309247 -13.765976 0 1370600 -13.766418 -13.766418 -0.97013437 -2.6026388 -2.2287188 1.9209545 -13.766418 0 1370700 -13.766435 -13.766435 0.60315618 0.27853889 0.55496011 0.97596953 -13.766435 0 1370800 -13.766438 -13.766438 -0.21277229 -0.26541819 -0.29908085 -0.073817827 -13.766438 0 1370900 -13.766439 -13.766439 -0.057832973 -0.11960696 -0.089329828 0.035437866 -13.766439 0 1371000 -13.766439 -13.766439 0.0040608829 0.01523943 0.033109284 -0.036166065 -13.766439 0 1371100 -13.766439 -13.766439 1.0161775e-05 -3.1178044e-05 0.00010866513 -4.7001758e-05 -13.766439 0 1371200 -13.766439 -13.766439 -1.5467364e-06 3.0354773e-06 -6.1570603e-05 5.3894917e-05 -13.766439 0 1371236 -13.766439 -13.766439 -4.2759972e-08 -2.8033243e-08 -4.8404063e-08 -5.1842612e-08 -13.766439 0 Loop time of 10.6813 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7659757746 -13.7664390883 -13.7664390883 Force two-norm initial, final = 0.0939759 8.32317e-09 Force max component initial, final = 0.091792 1.87697e-09 Final line search alpha, max atom move = 0.5 9.38486e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.383 | 10.383 | 10.383 | 0.0 | 97.20 Neigh | 0.070498 | 0.070498 | 0.070498 | 0.0 | 0.66 Comm | 0.061937 | 0.061937 | 0.061937 | 0.0 | 0.58 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.00 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.01 Other | | 0.1653 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137033 ave 137033 max 137033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137033 Ave neighs/atom = 1181.32 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371236 -13.772914 -13.772914 -10.511343 2.4255309 -1.8405284 -32.119033 -13.772914 0 1371300 -13.773512 -13.773512 0.066621575 -0.061617484 0.24698078 0.01450143 -13.773512 0 1371400 -13.773522 -13.773522 0.016287676 0.21496739 -0.12722425 -0.038880114 -13.773522 0 1371500 -13.773522 -13.773522 -0.07054866 -0.14611739 0.049254707 -0.1147833 -13.773522 0 1371600 -13.773522 -13.773522 0.0045021324 0.0078762036 -0.0051828294 0.010813023 -13.773522 0 1371700 -13.773522 -13.773522 -0.014559628 -0.016445488 -0.034586254 0.0073528575 -13.773522 0 1371800 -13.773522 -13.773522 0.004306751 -0.0029547394 0.0038464963 0.012028496 -13.773522 0 1371900 -13.773522 -13.773522 0.00070545364 0.00099091355 0.00069291159 0.00043253578 -13.773522 0 1371952 -13.773522 -13.773522 -1.2595879e-05 3.4190535e-05 -5.5839237e-05 -1.6138936e-05 -13.773522 0 Loop time of 10.7324 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7729136313 -13.7735222258 -13.7735222258 Force two-norm initial, final = 0.10653 4.58672e-07 Force max component initial, final = 0.104105 1.80919e-07 Final line search alpha, max atom move = 0.5 9.04594e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.46 | 10.46 | 10.46 | 0.0 | 97.46 Neigh | 0.04478 | 0.04478 | 0.04478 | 0.0 | 0.42 Comm | 0.060334 | 0.060334 | 0.060334 | 0.0 | 0.56 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.00 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.01 Other | | 0.1666 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137003 ave 137003 max 137003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137003 Ave neighs/atom = 1181.06 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 : 1371952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371952 -13.780703 -13.780703 -11.46542 2.3489882 -1.9401659 -34.805082 -13.780703 0 1372000 -13.781394 -13.781394 -2.9063139 -5.8566111 -3.6309762 0.76864548 -13.781394 0 1372100 -13.781434 -13.781434 -0.0094109052 0.015187961 -0.063841101 0.020420424 -13.781434 0 1372200 -13.781435 -13.781435 0.054954938 0.043561944 0.070021525 0.051281344 -13.781435 0 1372300 -13.781435 -13.781435 -0.0041152828 -0.0014164153 0.0044684369 -0.01539787 -13.781435 0 1372400 -13.781435 -13.781435 0.00706209 0.0064751711 0.0093707848 0.0053403141 -13.781435 0 1372500 -13.781435 -13.781435 0.00081488009 -0.00099908578 -0.00016005053 0.0036037766 -13.781435 0 1372600 -13.781435 -13.781435 -0.00073523325 -0.0012416615 -0.0008382545 -0.00012578375 -13.781435 0 1372696 -13.781435 -13.781435 -0.0009571667 -0.0014233619 -0.0014432345 -4.9036339e-06 -13.781435 0 Loop time of 11.1754 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 = -13.7807026864 -13.781435193 -13.781435193 Force two-norm initial, final = 0.115372 6.59787e-06 Force max component initial, final = 0.112762 4.67394e-06 Final line search alpha, max atom move = 1 4.67394e-06 Iterations, force evaluations = 744 1485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.846 | 10.846 | 10.846 | 0.0 | 97.05 Neigh | 0.089976 | 0.089976 | 0.089976 | 0.0 | 0.81 Comm | 0.065272 | 0.065272 | 0.065272 | 0.0 | 0.58 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.01 Other | | 0.1731 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137094 ave 137094 max 137094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137094 Ave neighs/atom = 1181.84 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 : 1372696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372696 -13.789005 -13.789005 -11.929558 1.9705566 -1.9144777 -35.844754 -13.789005 0 1372700 -13.789324 -13.789324 -5.1343888 6.7132126 25.754537 -47.870916 -13.789324 0 1372800 -13.789796 -13.789796 0.17569918 0.81422064 -1.1692296 0.88210655 -13.789796 0 1372900 -13.789798 -13.789798 0.069302653 0.070563281 0.081741877 0.055602801 -13.789798 0 1373000 -13.789798 -13.789798 0.0045707432 0.027425876 -0.034070954 0.020357308 -13.789798 0 1373100 -13.789798 -13.789798 0.00060778476 0.0042491707 -0.00545206 0.0030262436 -13.789798 0 1373200 -13.789798 -13.789798 -0.0015968929 -0.0042322549 0.0028251453 -0.003383569 -13.789798 0 1373300 -13.789798 -13.789798 0.0015697555 0.0028660158 -0.0005131503 0.0023564012 -13.789798 0 1373400 -13.789798 -13.789798 8.0546899e-05 -0.00098402472 7.7636158e-06 0.0012179018 -13.789798 0 1373500 -13.789798 -13.789798 -0.00026544203 -0.00067357245 -0.00049356231 0.00037080865 -13.789798 0 1373600 -13.789798 -13.789798 -1.3034344e-06 -2.0147594e-06 -1.9876575e-06 9.2113747e-08 -13.789798 0 1373700 -13.789798 -13.789798 -5.7763382e-07 1.4992766e-07 -1.5129093e-06 -3.6991981e-07 -13.789798 0 1373800 -13.789798 -13.789798 -4.1844302e-09 -1.222037e-08 -1.5802201e-08 1.5469281e-08 -13.789798 0 1373900 -13.789798 -13.789798 2.4155631e-10 1.4854899e-10 2.1773591e-10 3.5838402e-10 -13.789798 0 1373938 -13.789798 -13.789798 -6.0185712e-11 -2.1177998e-10 -1.1273028e-11 4.2495866e-11 -13.789798 0 Loop time of 18.5806 on 1 procs for 1242 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7890045924 -13.7897977835 -13.7897977835 Force two-norm initial, final = 0.118722 8.30055e-13 Force max component initial, final = 0.116077 6.85406e-13 Final line search alpha, max atom move = 1 6.85406e-13 Iterations, force evaluations = 1242 2479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.115 | 18.115 | 18.115 | 0.0 | 97.49 Neigh | 0.071001 | 0.071001 | 0.071001 | 0.0 | 0.38 Comm | 0.1045 | 0.1045 | 0.1045 | 0.0 | 0.56 Output | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.00 Modify | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.01 Other | | 0.2887 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137174 ave 137174 max 137174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137174 Ave neighs/atom = 1182.53 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373938 -13.797202 -13.797202 -11.563795 1.249665 -1.6516145 -34.289436 -13.797202 0 1374000 -13.79791 -13.79791 -0.14525451 -0.70610387 0.21400251 0.056337823 -13.79791 0 1374100 -13.797936 -13.797936 -0.034756465 -0.050750166 -0.12611863 0.072599399 -13.797936 0 1374200 -13.797936 -13.797936 -0.17326858 -0.21334258 -0.10709668 -0.19936647 -13.797936 0 1374300 -13.797936 -13.797936 0.010134834 0.046973387 0.032896423 -0.049465309 -13.797936 0 1374400 -13.797936 -13.797936 0.010444644 0.013032583 0.0034720923 0.014829257 -13.797936 0 1374449 -13.797936 -13.797936 -6.6477599e-05 0.00015601359 -0.00022824675 -0.00012719965 -13.797936 0 Loop time of 7.70599 on 1 procs for 511 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7972018303 -13.7979360664 -13.7979360664 Force two-norm initial, final = 0.11345 1.76031e-06 Force max component initial, final = 0.110988 7.38509e-07 Final line search alpha, max atom move = 0.5 3.69255e-07 Iterations, force evaluations = 511 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4538 | 7.4538 | 7.4538 | 0.0 | 96.73 Neigh | 0.088356 | 0.088356 | 0.088356 | 0.0 | 1.15 Comm | 0.045801 | 0.045801 | 0.045801 | 0.0 | 0.59 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.01 Other | | 0.1174 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137278 ave 137278 max 137278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137278 Ave neighs/atom = 1183.43 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 : 1374449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374449 -13.804308 -13.804308 -9.8462761 0.33097983 -1.0065398 -28.863268 -13.804308 0 1374500 -13.804788 -13.804788 -0.63245604 -0.60604299 -0.11328744 -1.1780377 -13.804788 0 1374600 -13.804814 -13.804814 -0.20624869 0.6063353 -0.26743059 -0.95765076 -13.804814 0 1374700 -13.804823 -13.804823 0.46501532 0.38520573 0.28428234 0.72555791 -13.804823 0 1374800 -13.804826 -13.804826 -0.10656095 -0.16509979 -0.078049618 -0.076533456 -13.804826 0 1374900 -13.804828 -13.804828 -0.089094832 -0.074160346 -0.086451651 -0.1066725 -13.804828 0 1375000 -13.804828 -13.804828 -0.021351539 -0.024814565 -0.02153452 -0.017705533 -13.804828 0 1375100 -13.804828 -13.804828 -0.0067318557 -0.0094367294 -0.0079894791 -0.0027693586 -13.804828 0 1375200 -13.804828 -13.804828 0.001584636 0.0013043902 0.002913948 0.00053556961 -13.804828 0 1375300 -13.804828 -13.804828 0.00012263565 0.00017093834 0.00018573324 1.1235362e-05 -13.804828 0 1375400 -13.804828 -13.804828 7.1785828e-05 9.8305425e-05 -1.1805182e-05 0.00012885724 -13.804828 0 1375500 -13.804828 -13.804828 7.1178291e-06 -1.1227662e-06 1.5854854e-05 6.6213995e-06 -13.804828 0 1375600 -13.804828 -13.804828 1.4433483e-07 1.0876958e-07 1.2364693e-07 2.00588e-07 -13.804828 0 1375673 -13.804828 -13.804828 -6.0221144e-11 4.1716889e-10 -1.0186223e-09 4.2078996e-10 -13.804828 0 Loop time of 18.3365 on 1 procs for 1224 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8043078337 -13.8048284385 -13.8048284385 Force two-norm initial, final = 0.0953988 4.26414e-12 Force max component initial, final = 0.0933836 3.2946e-12 Final line search alpha, max atom move = 1 3.2946e-12 Iterations, force evaluations = 1224 2445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.879 | 17.879 | 17.879 | 0.0 | 97.50 Neigh | 0.071968 | 0.071968 | 0.071968 | 0.0 | 0.39 Comm | 0.10161 | 0.10161 | 0.10161 | 0.0 | 0.55 Output | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.00 Modify | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 0.01 Other | | 0.2825 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137366 ave 137366 max 137366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137366 Ave neighs/atom = 1184.19 Neighbor list builds = 39 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 : 1375673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375673 -13.809048 -13.809048 -6.5219312 -0.83936336 0.076597642 -18.803028 -13.809048 0 1375700 -13.809244 -13.809244 -0.21022988 -0.61273273 -0.45938745 0.44143054 -13.809244 0 1375800 -13.809264 -13.809264 -0.0067836382 -0.013414759 -0.098255039 0.091318884 -13.809264 0 1375900 -13.809264 -13.809264 -0.028047328 0.01907016 -0.061747438 -0.041464707 -13.809264 0 1376000 -13.809264 -13.809264 -0.0023187969 -0.0075860679 0.007003297 -0.0063736198 -13.809264 0 1376100 -13.809264 -13.809264 0.00028915763 -0.00028941226 0.00052470701 0.00063217814 -13.809264 0 1376200 -13.809264 -13.809264 -2.1301102e-08 3.4885134e-06 3.1963045e-06 -6.7487212e-06 -13.809264 0 1376300 -13.809264 -13.809264 -1.2391154e-06 -5.3951762e-07 2.3377753e-07 -3.4116063e-06 -13.809264 0 1376400 -13.809264 -13.809264 7.0215472e-10 -1.4712374e-10 1.4525965e-09 8.0099134e-10 -13.809264 0 1376458 -13.809264 -13.809264 3.4826904e-10 5.1657372e-10 -1.4448458e-10 6.7271798e-10 -13.809264 0 Loop time of 11.762 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8090483999 -13.8092642629 -13.8092642629 Force two-norm initial, final = 0.0621646 3.74779e-12 Force max component initial, final = 0.0608133 2.17584e-12 Final line search alpha, max atom move = 1 2.17584e-12 Iterations, force evaluations = 785 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.468 | 11.468 | 11.468 | 0.0 | 97.50 Neigh | 0.047776 | 0.047776 | 0.047776 | 0.0 | 0.41 Comm | 0.065097 | 0.065097 | 0.065097 | 0.0 | 0.55 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.00 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.01 Other | | 0.1804 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137358 ave 137358 max 137358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137358 Ave neighs/atom = 1184.12 Neighbor list builds = 26 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 : 1376458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376458 -13.810303 -13.810303 -1.6380556 -1.9919014 1.5356493 -4.4579146 -13.810303 0 1376500 -13.810314 -13.810314 0.065955807 0.088528372 0.14911883 -0.039779779 -13.810314 0 1376600 -13.810315 -13.810315 -0.00036891301 0.046717827 0.071516807 -0.11934137 -13.810315 0 1376700 -13.810315 -13.810315 0.0019242991 0.02915745 -0.017955748 -0.0054288051 -13.810315 0 1376800 -13.810315 -13.810315 -0.0082508411 0.025472643 -0.061772059 0.011546893 -13.810315 0 1376900 -13.810315 -13.810315 0.00025913408 -0.0004058349 0.0017436808 -0.00056044367 -13.810315 0 1377000 -13.810315 -13.810315 0.00011698786 6.2849505e-05 9.8380154e-05 0.00018973393 -13.810315 0 1377100 -13.810315 -13.810315 1.3894947e-05 -1.121428e-07 -2.1132682e-05 6.2929665e-05 -13.810315 0 1377164 -13.810315 -13.810315 -4.9913134e-10 -1.6919543e-08 1.1524856e-08 3.8972931e-09 -13.810315 0 Loop time of 10.5372 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8103031886 -13.8103151115 -13.8103151115 Force two-norm initial, final = 0.0168249 9.95817e-09 Force max component initial, final = 0.0144147 2.22637e-09 Final line search alpha, max atom move = 0.5 1.11318e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.306 | 10.306 | 10.306 | 0.0 | 97.80 Neigh | 0.011199 | 0.011199 | 0.011199 | 0.0 | 0.11 Comm | 0.057237 | 0.057237 | 0.057237 | 0.0 | 0.54 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.00 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.01 Other | | 0.162 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137302 ave 137302 max 137302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137302 Ave neighs/atom = 1183.64 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 : 1377164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377164 -13.807806 -13.807806 3.721212 -3.0587795 3.0550798 11.167336 -13.807806 0 1377200 -13.807874 -13.807874 -0.22646158 0.24114242 -0.40023137 -0.52029579 -13.807874 0 1377300 -13.807877 -13.807877 0.0061227097 0.017080451 0.010095403 -0.0088077251 -13.807877 0 1377400 -13.807877 -13.807877 0.027102878 0.026199278 0.041947319 0.013162038 -13.807877 0 1377500 -13.807877 -13.807877 0.010083451 0.0005075087 0.009129632 0.020613212 -13.807877 0 1377600 -13.807877 -13.807877 0.010582753 0.0253867 0.00068146914 0.0056800892 -13.807877 0 1377700 -13.807877 -13.807877 0.0025242459 0.0025628749 0.0010727365 0.0039371263 -13.807877 0 1377800 -13.807877 -13.807877 0.00037679185 0.00055612499 0.0005614581 1.2792447e-05 -13.807877 0 1377900 -13.807877 -13.807877 -0.0031686545 -0.0014618559 -0.0046411827 -0.003402925 -13.807877 0 1378000 -13.807877 -13.807877 1.2772623e-05 6.5323401e-05 -0.00013476915 0.00010776361 -13.807877 0 1378100 -13.807877 -13.807877 -2.7215153e-07 -1.0068873e-06 1.7267618e-06 -1.5363291e-06 -13.807877 0 1378200 -13.807877 -13.807877 -5.8658011e-08 -1.4452533e-07 1.0735196e-08 -4.2183902e-08 -13.807877 0 1378295 -13.807877 -13.807877 1.3664033e-08 7.6187585e-08 8.3890923e-09 -4.3584579e-08 -13.807877 0 Loop time of 16.907 on 1 procs for 1131 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.807805639 -13.8078771804 -13.8078771804 Force two-norm initial, final = 0.0394543 2.85852e-10 Force max component initial, final = 0.0361077 2.46396e-10 Final line search alpha, max atom move = 1 2.46396e-10 Iterations, force evaluations = 1131 2259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.524 | 16.524 | 16.524 | 0.0 | 97.73 Neigh | 0.026253 | 0.026253 | 0.026253 | 0.0 | 0.16 Comm | 0.092756 | 0.092756 | 0.092756 | 0.0 | 0.55 Output | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.00 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.01 Other | | 0.2628 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137246 ave 137246 max 137246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137246 Ave neighs/atom = 1183.16 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 : 1378295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378295 -13.802412 -13.802412 8.2754016 -3.7775898 4.1960358 24.407759 -13.802412 0 1378300 -13.802581 -13.802581 -31.411629 -41.374918 -33.110033 -19.749935 -13.802581 0 1378400 -13.802729 -13.802729 -0.039055618 -0.83801831 0.68530055 0.035550912 -13.802729 0 1378500 -13.802731 -13.802731 0.0081498341 0.033643862 -0.030341783 0.021147424 -13.802731 0 1378600 -13.802732 -13.802732 0.0030762277 -0.017217612 0.012519479 0.013926816 -13.802732 0 1378700 -13.802732 -13.802732 0.0026982504 -0.0023584994 -0.0011736503 0.011626901 -13.802732 0 1378800 -13.802732 -13.802732 0.0035156799 0.0053172524 0.007136615 -0.0019068277 -13.802732 0 1378900 -13.802732 -13.802732 -0.001330903 -0.0017688639 -0.00069577359 -0.0015280714 -13.802732 0 1379000 -13.802732 -13.802732 -1.9490494e-05 -2.0189266e-05 -2.4329959e-05 -1.3952257e-05 -13.802732 0 1379010 -13.802732 -13.802732 0.00015098512 0.00015355656 0.0001535994 0.0001457994 -13.802732 0 Loop time of 10.7478 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8024116593 -13.8027315408 -13.8027315408 Force two-norm initial, final = 0.0826654 1.13689e-06 Force max component initial, final = 0.0789277 4.96782e-07 Final line search alpha, max atom move = 0.5 2.48391e-07 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.467 | 10.467 | 10.467 | 0.0 | 97.39 Neigh | 0.052217 | 0.052217 | 0.052217 | 0.0 | 0.49 Comm | 0.060424 | 0.060424 | 0.060424 | 0.0 | 0.56 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.00 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.01 Other | | 0.1669 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137278 ave 137278 max 137278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137278 Ave neighs/atom = 1183.43 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 : 1379010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379010 -13.795511 -13.795511 10.9988 -4.2721882 4.7017818 32.566805 -13.795511 0 1379100 -13.796048 -13.796048 0.20331378 0.24159619 0.1476154 0.22072975 -13.796048 0 1379200 -13.796057 -13.796057 0.27374741 0.12397785 0.58959586 0.10766853 -13.796057 0 1379300 -13.796058 -13.796058 0.0078682192 0.0037482873 0.019992511 -0.000136141 -13.796058 0 1379400 -13.796058 -13.796058 0.00029669784 0.0012710073 0.0010644058 -0.0014453195 -13.796058 0 1379500 -13.796058 -13.796058 -0.0025564562 -4.0840708e-05 -0.0021929578 -0.0054355701 -13.796058 0 1379600 -13.796058 -13.796058 0.00020250842 0.00027699335 0.00016706822 0.0001634637 -13.796058 0 1379700 -13.796058 -13.796058 -8.4666455e-06 -1.8070937e-05 -2.2048125e-05 1.4719126e-05 -13.796058 0 1379716 -13.796058 -13.796058 3.69383e-10 -1.22871e-07 1.3087867e-07 -6.8995166e-09 -13.796058 0 Loop time of 10.6153 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7955110231 -13.7960576507 -13.7960576507 Force two-norm initial, final = 0.109517 3.24965e-09 Force max component initial, final = 0.105339 6.76873e-10 Final line search alpha, max atom move = 0.5 3.38437e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.331 | 10.331 | 10.331 | 0.0 | 97.32 Neigh | 0.059046 | 0.059046 | 0.059046 | 0.0 | 0.56 Comm | 0.060301 | 0.060301 | 0.060301 | 0.0 | 0.57 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.01 Other | | 0.1642 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137331 ave 137331 max 137331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137331 Ave neighs/atom = 1183.89 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 : 1379716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379716 -13.788287 -13.788287 11.987384 -4.3722074 4.7010775 35.633281 -13.788287 0 1379800 -13.78892 -13.78892 0.81205618 -0.44086686 3.070812 -0.19377658 -13.78892 0 1379900 -13.788923 -13.788923 -0.0041829583 -0.021970217 -0.0012963868 0.010717728 -13.788923 0 1380000 -13.788923 -13.788923 -0.00033445488 -0.0016177853 -0.00070493292 0.0013193536 -13.788923 0 1380100 -13.788923 -13.788923 -0.00054468541 0.00029839291 -0.00085655521 -0.0010758939 -13.788923 0 1380200 -13.788923 -13.788923 0.00016328274 0.00021138706 0.00015700118 0.00012145997 -13.788923 0 1380300 -13.788923 -13.788923 -1.513093e-06 -2.0208208e-06 -2.3184933e-06 -1.9996475e-07 -13.788923 0 1380400 -13.788923 -13.788923 5.1440218e-10 2.7951028e-08 2.8669575e-09 -2.9274779e-08 -13.788923 0 1380423 -13.788923 -13.788923 1.8994045e-09 1.5834659e-09 1.9911379e-09 2.1236096e-09 -13.788923 0 Loop time of 10.5999 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7882868098 -13.7889231917 -13.7889231917 Force two-norm initial, final = 0.11951 1.17561e-11 Force max component initial, final = 0.115298 6.87091e-12 Final line search alpha, max atom move = 0.5 3.43546e-12 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.327 | 10.327 | 10.327 | 0.0 | 97.43 Neigh | 0.048274 | 0.048274 | 0.048274 | 0.0 | 0.46 Comm | 0.059552 | 0.059552 | 0.059552 | 0.0 | 0.56 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.00 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.01 Other | | 0.1638 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137124 ave 137124 max 137124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137124 Ave neighs/atom = 1182.1 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 : 1380423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380423 -13.781474 -13.781474 11.568959 -4.2621835 4.2718096 34.697251 -13.781474 0 1380500 -13.782057 -13.782057 -0.12604115 0.084835786 -0.098213303 -0.36474592 -13.782057 0 1380600 -13.78207 -13.78207 -0.007734871 0.0029867147 -0.0063973922 -0.019793936 -13.78207 0 1380700 -13.78207 -13.78207 0.0011141723 0.0028961271 0.00303817 -0.0025917801 -13.78207 0 1380800 -13.78207 -13.78207 0.0011574824 -0.0001826367 -0.0016491241 0.0053042082 -13.78207 0 1380900 -13.78207 -13.78207 0.0079713839 0.010019617 0.0094914566 0.0044030787 -13.78207 0 1381000 -13.78207 -13.78207 -3.5367248e-05 0.00012456958 0.00023571742 -0.00046638874 -13.78207 0 1381100 -13.78207 -13.78207 -2.3482352e-05 -1.7011192e-05 -1.0387642e-05 -4.3048221e-05 -13.78207 0 1381129 -13.78207 -13.78207 8.341983e-08 3.1941743e-07 -1.1363558e-07 4.4477641e-08 -13.78207 0 Loop time of 10.579 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7814735801 -13.7820701081 -13.7820701081 Force two-norm initial, final = 0.116256 3.96554e-08 Force max component initial, final = 0.112313 9.30578e-09 Final line search alpha, max atom move = 0.5 4.65289e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.297 | 10.297 | 10.297 | 0.0 | 97.34 Neigh | 0.055384 | 0.055384 | 0.055384 | 0.0 | 0.52 Comm | 0.059815 | 0.059815 | 0.059815 | 0.0 | 0.57 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.00 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.01 Other | | 0.1654 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137124 ave 137124 max 137124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137124 Ave neighs/atom = 1182.1 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 : 1381129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381129 -13.775454 -13.775454 10.437093 -3.8213888 3.6751772 31.45749 -13.775454 0 1381200 -13.775932 -13.775932 0.72232311 0.37156843 1.7237681 0.071632845 -13.775932 0 1381300 -13.77594 -13.77594 -0.10803146 -0.028006259 -0.17851912 -0.117569 -13.77594 0 1381400 -13.77594 -13.77594 0.061204982 0.12444973 0.11906466 -0.059899442 -13.77594 0 1381500 -13.77594 -13.77594 -0.047040413 0.004085673 -0.0015908626 -0.14361605 -13.77594 0 1381600 -13.77594 -13.77594 -0.016181562 -0.036438152 -0.033915328 0.021808795 -13.77594 0 1381700 -13.77594 -13.77594 0.0034810747 0.0032440453 0.0031809471 0.0040182317 -13.77594 0 1381800 -13.77594 -13.77594 -0.00061465302 0.00031612232 0.00035621819 -0.0025162996 -13.77594 0 1381900 -13.77594 -13.77594 0.0011175218 0.00098573169 0.0010846913 0.0012821422 -13.77594 0 1382000 -13.77594 -13.77594 -2.3787425e-05 -0.00015954965 -2.8748867e-05 0.00011693624 -13.77594 0 1382100 -13.77594 -13.77594 -2.2014356e-06 -5.9763526e-06 1.1021788e-06 -1.7301329e-06 -13.77594 0 1382190 -13.77594 -13.77594 -2.4827254e-10 3.9766816e-10 -3.2052287e-10 -8.2196291e-10 -13.77594 0 Loop time of 15.8159 on 1 procs for 1061 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7754540614 -13.7759402789 -13.7759402789 Force two-norm initial, final = 0.105297 9.02988e-11 Force max component initial, final = 0.101865 1.71497e-11 Final line search alpha, max atom move = 0.5 8.57483e-12 Iterations, force evaluations = 1061 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.443 | 15.443 | 15.443 | 0.0 | 97.64 Neigh | 0.04028 | 0.04028 | 0.04028 | 0.0 | 0.25 Comm | 0.086853 | 0.086853 | 0.086853 | 0.0 | 0.55 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.00 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.01 Other | | 0.2445 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137124 ave 137124 max 137124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137124 Ave neighs/atom = 1182.1 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 : 1382190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382190 -13.770411 -13.770411 8.7912039 -3.3165555 3.0027067 26.68746 -13.770411 0 1382200 -13.770676 -13.770676 -6.6582239 -2.5968111 -18.604031 1.2261709 -13.770676 0 1382300 -13.770761 -13.770761 0.21137432 -0.23879478 0.26470626 0.60821149 -13.770761 0 1382400 -13.770762 -13.770762 0.010146053 0.025072599 -0.013002894 0.018368454 -13.770762 0 1382500 -13.770762 -13.770762 0.014861735 0.030928416 0.039391779 -0.025734991 -13.770762 0 1382600 -13.770762 -13.770762 0.014011226 0.018916627 0.0082515406 0.01486551 -13.770762 0 1382700 -13.770762 -13.770762 -0.002180356 -0.0017894548 -0.0025736359 -0.0021779772 -13.770762 0 1382800 -13.770762 -13.770762 0.0049223319 0.0035582175 0.0075608803 0.003647898 -13.770762 0 1382900 -13.770762 -13.770762 3.260958e-05 0.00031947689 5.4714622e-05 -0.00027636277 -13.770762 0 1383000 -13.770762 -13.770762 -5.4199273e-07 -2.4284057e-05 8.0128395e-06 1.4645239e-05 -13.770762 0 1383100 -13.770762 -13.770762 -4.0153065e-08 2.5970568e-07 -4.1476112e-07 3.4596242e-08 -13.770762 0 1383200 -13.770762 -13.770762 7.0134266e-09 1.1475357e-08 1.9103047e-08 -9.538124e-09 -13.770762 0 1383300 -13.770762 -13.770762 -3.6653687e-09 -4.8483342e-09 8.9524357e-10 -7.0430155e-09 -13.770762 0 1383308 -13.770762 -13.770762 2.8314941e-09 1.0929943e-08 9.595028e-10 -3.3949631e-09 -13.770762 0 Loop time of 16.6636 on 1 procs for 1118 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7704109032 -13.7707624951 -13.7707624951 Force two-norm initial, final = 0.0893234 3.73097e-11 Force max component initial, final = 0.0864499 3.54188e-11 Final line search alpha, max atom move = 1 3.54188e-11 Iterations, force evaluations = 1118 2233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.265 | 16.265 | 16.265 | 0.0 | 97.61 Neigh | 0.048248 | 0.048248 | 0.048248 | 0.0 | 0.29 Comm | 0.091757 | 0.091757 | 0.091757 | 0.0 | 0.55 Output | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.00 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.01 Other | | 0.257 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137108 ave 137108 max 137108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137108 Ave neighs/atom = 1181.97 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 : 1383308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383308 -13.766415 -13.766415 6.9826129 -2.692585 2.3492251 21.291198 -13.766415 0 1383400 -13.766638 -13.766638 -0.036440906 -0.027976511 -0.43644739 0.35510119 -13.766638 0 1383500 -13.76664 -13.76664 -0.18354476 -0.28011646 0.040661597 -0.31117941 -13.76664 0 1383600 -13.766641 -13.766641 0.012627131 -0.013139704 0.15837625 -0.10735515 -13.766641 0 1383700 -13.766641 -13.766641 -0.014215946 -0.019948219 -0.01333127 -0.0093683489 -13.766641 0 1383800 -13.766641 -13.766641 0.027243599 0.045064586 0.017342846 0.019323366 -13.766641 0 1383900 -13.766641 -13.766641 -0.0019580509 -0.0042633926 -0.00096223151 -0.00064852852 -13.766641 0 1384000 -13.766641 -13.766641 0.0065205706 0.013794441 0.0055942642 0.0001730067 -13.766641 0 1384100 -13.766641 -13.766641 -0.00055667087 -0.002103272 -0.00086269995 0.0012959594 -13.766641 0 1384200 -13.766641 -13.766641 -0.00098786172 -0.0016219864 -0.00068263715 -0.00065896164 -13.766641 0 1384300 -13.766641 -13.766641 -0.00014915729 -6.5826266e-05 -0.00014339206 -0.00023825356 -13.766641 0 1384400 -13.766641 -13.766641 3.2806739e-07 1.0357799e-07 1.1470854e-07 7.6591564e-07 -13.766641 0 1384463 -13.766641 -13.766641 1.24576e-06 5.8452269e-07 4.3929677e-07 2.7134607e-06 -13.766641 0 Loop time of 17.2065 on 1 procs for 1155 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7664153539 -13.7666408155 -13.7666408155 Force two-norm initial, final = 0.071265 9.1798e-09 Force max component initial, final = 0.068991 8.79247e-09 Final line search alpha, max atom move = 1 8.79247e-09 Iterations, force evaluations = 1155 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.794 | 16.794 | 16.794 | 0.0 | 97.60 Neigh | 0.051255 | 0.051255 | 0.051255 | 0.0 | 0.30 Comm | 0.094815 | 0.094815 | 0.094815 | 0.0 | 0.55 Output | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.00 Modify | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.01 Other | | 0.2651 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136989 ave 136989 max 136989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136989 Ave neighs/atom = 1180.94 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 : 1384463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384463 -13.763488 -13.763488 5.1364827 -1.9633667 1.6905755 15.682239 -13.763488 0 1384500 -13.763601 -13.763601 -0.060946121 0.29973923 0.62497683 -1.1075544 -13.763601 0 1384600 -13.763611 -13.763611 -0.098562766 0.059274696 -0.13911739 -0.21584561 -13.763611 0 1384700 -13.763611 -13.763611 0.013511968 -0.015200578 0.0082425167 0.047493964 -13.763611 0 1384800 -13.763611 -13.763611 0.00074212929 0.0014989411 0.0010605944 -0.00033314761 -13.763611 0 1384900 -13.763611 -13.763611 0.00084346962 0.0011014314 0.0006314163 0.00079756115 -13.763611 0 1385000 -13.763611 -13.763611 -0.00062121769 -0.00073865022 -0.00045463221 -0.00067037064 -13.763611 0 1385100 -13.763611 -13.763611 4.2404392e-05 6.1362617e-05 6.128723e-05 4.5633305e-06 -13.763611 0 1385174 -13.763611 -13.763611 -6.4700165e-08 2.9118808e-06 6.0295144e-06 -9.1354957e-06 -13.763611 0 Loop time of 10.6154 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7634884404 -13.7636113567 -13.7636113567 Force two-norm initial, final = 0.0524633 4.88177e-08 Force max component initial, final = 0.0508289 2.96096e-08 Final line search alpha, max atom move = 0.5 1.48048e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.363 | 10.363 | 10.363 | 0.0 | 97.63 Neigh | 0.026243 | 0.026243 | 0.026243 | 0.0 | 0.25 Comm | 0.058936 | 0.058936 | 0.058936 | 0.0 | 0.56 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.01 Other | | 0.1658 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136925 ave 136925 max 136925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136925 Ave neighs/atom = 1180.39 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 : 1385174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385174 -13.761632 -13.761632 3.2276136 -1.2770513 1.0454943 9.9143978 -13.761632 0 1385200 -13.761678 -13.761678 -0.6208323 -1.7598976 0.55625674 -0.65885601 -13.761678 0 1385300 -13.76168 -13.76168 -0.0067929762 0.23939769 -0.12178917 -0.13798745 -13.76168 0 1385400 -13.761681 -13.761681 -0.026627371 -0.084830161 -0.017228812 0.022176861 -13.761681 0 1385500 -13.761681 -13.761681 0.092941623 0.077933443 0.14673948 0.054151946 -13.761681 0 1385600 -13.761682 -13.761682 0.048839779 0.087632008 0.045600635 0.013286695 -13.761682 0 1385700 -13.761682 -13.761682 -0.019363632 -0.029340956 -0.016875006 -0.011874935 -13.761682 0 1385800 -13.761682 -13.761682 0.0092297699 0.013582457 0.0081679913 0.005938861 -13.761682 0 1385900 -13.761682 -13.761682 1.0703731e-05 0.00013470304 0.00011321024 -0.00021580209 -13.761682 0 1386000 -13.761682 -13.761682 4.599577e-06 -2.2089029e-05 -9.6396793e-05 0.00013228455 -13.761682 0 1386100 -13.761682 -13.761682 -1.3659057e-05 -1.3785442e-05 -5.7973726e-05 3.0781998e-05 -13.761682 0 1386129 -13.761682 -13.761682 3.8959681e-06 6.5961894e-06 -5.98951e-06 1.1081225e-05 -13.761682 0 Loop time of 14.2021 on 1 procs for 955 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7616315429 -13.7616815475 -13.7616815475 Force two-norm initial, final = 0.0331775 4.67701e-08 Force max component initial, final = 0.0321405 3.5923e-08 Final line search alpha, max atom move = 1 3.5923e-08 Iterations, force evaluations = 955 1907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.886 | 13.886 | 13.886 | 0.0 | 97.77 Neigh | 0.014952 | 0.014952 | 0.014952 | 0.0 | 0.11 Comm | 0.077878 | 0.077878 | 0.077878 | 0.0 | 0.55 Output | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.00 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.01 Other | | 0.2223 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136933 ave 136933 max 136933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136933 Ave neighs/atom = 1180.46 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 : 1386129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386129 -13.760838 -13.760838 1.3406509 -0.58397088 0.4351797 4.1707438 -13.760838 0 1386200 -13.760847 -13.760847 -0.0085969667 0.011667593 -0.018964243 -0.01849425 -13.760847 0 1386300 -13.760847 -13.760847 -0.0024978275 -0.012013596 0.0014483876 0.0030717263 -13.760847 0 1386400 -13.760847 -13.760847 9.6187779e-05 9.1850779e-05 0.00010145303 9.5259527e-05 -13.760847 0 1386484 -13.760847 -13.760847 2.2506116e-07 3.197496e-06 -1.6783167e-06 -8.4399579e-07 -13.760847 0 Loop time of 5.279 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7608377288 -13.76084699 -13.76084699 Force two-norm initial, final = 0.0139845 4.47025e-07 Force max component initial, final = 0.0135224 1.07165e-07 Final line search alpha, max atom move = 0.5 5.35824e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1594 | 5.1594 | 5.1594 | 0.0 | 97.73 Neigh | 0.007436 | 0.007436 | 0.007436 | 0.0 | 0.14 Comm | 0.028883 | 0.028883 | 0.028883 | 0.0 | 0.55 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.01 Other | | 0.08286 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136947 ave 136947 max 136947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136947 Ave neighs/atom = 1180.58 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386484 -13.761104 -13.761104 -0.3950309 0.20387652 -0.1085584 -1.2804108 -13.761104 0 1386500 -13.761105 -13.761105 -0.083986858 -0.047890002 -0.17320134 -0.030869232 -13.761105 0 1386600 -13.761105 -13.761105 0.0036997015 -0.0034087981 0.014546548 -3.8645216e-05 -13.761105 0 1386700 -13.761105 -13.761105 7.0718395e-05 -0.0014898167 -0.0027782377 0.0044802096 -13.761105 0 1386800 -13.761105 -13.761105 -0.000314045 -0.00024193787 -0.00028116053 -0.00041903662 -13.761105 0 1386845 -13.761105 -13.761105 -8.5358167e-07 -9.1081621e-07 -1.1149423e-06 -5.3498654e-07 -13.761105 0 Loop time of 5.38393 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7611043957 -13.7611052674 -13.7611052674 Force two-norm initial, final = 0.00429545 1.19057e-07 Force max component initial, final = 0.00415156 3.26995e-08 Final line search alpha, max atom move = 0.5 1.63498e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2702 | 5.2702 | 5.2702 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029317 | 0.029317 | 0.029317 | 0.0 | 0.54 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.01 Other | | 0.08393 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136971 ave 136971 max 136971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136971 Ave neighs/atom = 1180.78 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386845 -13.762434 -13.762434 -2.1468803 0.91296932 -0.68102236 -6.672588 -13.762434 0 1386900 -13.762456 -13.762456 -0.35175108 -0.17110583 -0.26587498 -0.61827244 -13.762456 0 1387000 -13.762457 -13.762457 0.073438791 0.13172099 -0.15533452 0.2439299 -13.762457 0 1387100 -13.762458 -13.762458 0.016283385 0.052486587 0.072913278 -0.076549711 -13.762458 0 1387200 -13.762458 -13.762458 -0.014352222 0.0050026421 -0.0030110449 -0.045048264 -13.762458 0 1387300 -13.762458 -13.762458 0.039989831 0.033047265 0.037360727 0.049561503 -13.762458 0 1387400 -13.762458 -13.762458 -0.0083611761 -0.014994146 -0.0094728186 -0.00061656344 -13.762458 0 1387500 -13.762458 -13.762458 0.00098878552 0.0028762053 0.0074135683 -0.007323417 -13.762458 0 1387600 -13.762458 -13.762458 1.2352909e-05 0.00016079167 0.00015213384 -0.00027586678 -13.762458 0 1387700 -13.762458 -13.762458 -3.2302259e-05 -4.8536065e-05 -5.1251206e-05 2.8804948e-06 -13.762458 0 1387800 -13.762458 -13.762458 4.7104034e-06 2.5789111e-06 2.1351527e-06 9.4171465e-06 -13.762458 0 1387900 -13.762458 -13.762458 1.1416954e-09 2.2726281e-07 -2.1621895e-07 -7.618768e-09 -13.762458 0 1388000 -13.762458 -13.762458 1.1500845e-07 1.5049635e-07 9.113992e-08 1.0338908e-07 -13.762458 0 1388042 -13.762458 -13.762458 1.0051875e-10 2.6013038e-10 -3.978118e-10 4.3923769e-10 -13.762458 0 Loop time of 17.822 on 1 procs for 1197 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.76243413 -13.7624580014 -13.7624580014 Force two-norm initial, final = 0.0223451 2.62677e-12 Force max component initial, final = 0.0216346 1.42415e-12 Final line search alpha, max atom move = 1 1.42415e-12 Iterations, force evaluations = 1197 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.432 | 17.432 | 17.432 | 0.0 | 97.81 Neigh | 0.011101 | 0.011101 | 0.011101 | 0.0 | 0.06 Comm | 0.097618 | 0.097618 | 0.097618 | 0.0 | 0.55 Output | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.00 Modify | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 0.01 Other | | 0.2793 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136907 ave 136907 max 136907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136907 Ave neighs/atom = 1180.23 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 : 1388042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388042 -13.764832 -13.764832 -3.8358279 1.5792938 -1.2489151 -11.837862 -13.764832 0 1388100 -13.764907 -13.764907 0.35717879 0.79833293 0.087244635 0.18595881 -13.764907 0 1388200 -13.764908 -13.764908 0.088291279 0.060011341 -0.012387059 0.21724955 -13.764908 0 1388300 -13.764909 -13.764909 -0.00019732566 0.015286559 -0.048019312 0.032140776 -13.764909 0 1388400 -13.764909 -13.764909 0.0037025304 0.012513526 -0.0041910946 0.0027851602 -13.764909 0 1388500 -13.764909 -13.764909 -0.0058601478 -0.0027441789 -0.0078267377 -0.0070095269 -13.764909 0 1388600 -13.764909 -13.764909 0.00019035783 0.00014832048 0.00033635554 8.6397477e-05 -13.764909 0 1388700 -13.764909 -13.764909 -1.7582566e-06 -6.5713985e-06 2.250712e-06 -9.5408317e-07 -13.764909 0 1388748 -13.764909 -13.764909 -1.407835e-09 2.8542496e-08 7.1783236e-08 -1.0454924e-07 -13.764909 0 Loop time of 10.5042 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.764831584 -13.7649085806 -13.7649085806 Force two-norm initial, final = 0.0396428 7.9312e-09 Force max component initial, final = 0.0383788 2.21792e-09 Final line search alpha, max atom move = 0.5 1.10896e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.257 | 10.257 | 10.257 | 0.0 | 97.65 Neigh | 0.025379 | 0.025379 | 0.025379 | 0.0 | 0.24 Comm | 0.058003 | 0.058003 | 0.058003 | 0.0 | 0.55 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.01 Other | | 0.1627 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136939 ave 136939 max 136939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136939 Ave neighs/atom = 1180.51 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 : 1388748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388748 -13.768299 -13.768299 -5.497834 2.125108 -1.8040265 -16.814583 -13.768299 0 1388800 -13.768452 -13.768452 -0.23139184 -0.19622813 -0.047160171 -0.45078722 -13.768452 0 1388900 -13.768456 -13.768456 0.15160709 0.08076127 0.14860897 0.22545105 -13.768456 0 1389000 -13.768456 -13.768456 -0.10134745 -0.083279375 -0.16293155 -0.057831433 -13.768456 0 1389100 -13.768457 -13.768457 -0.023774659 -0.030878698 -0.17928259 0.13883731 -13.768457 0 1389200 -13.768457 -13.768457 0.0055422065 0.0044629669 0.0068343612 0.0053292913 -13.768457 0 1389300 -13.768457 -13.768457 -0.0046456663 -0.00263242 -0.0047335333 -0.0065710456 -13.768457 0 1389400 -13.768457 -13.768457 0.0038481103 0.00050583387 0.0030114753 0.0080270218 -13.768457 0 1389500 -13.768457 -13.768457 -0.0001014034 -8.8449743e-06 -0.0002356927 -5.9672524e-05 -13.768457 0 1389600 -13.768457 -13.768457 -5.5407138e-05 -0.000193046 3.1046692e-05 -4.2221063e-06 -13.768457 0 1389700 -13.768457 -13.768457 -5.9513733e-08 1.5412256e-07 -3.6180317e-07 2.9139406e-08 -13.768457 0 1389721 -13.768457 -13.768457 -2.6923116e-08 -5.264488e-08 4.78862e-09 -3.2913087e-08 -13.768457 0 Loop time of 14.452 on 1 procs for 973 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7682991322 -13.768457352 -13.768457352 Force two-norm initial, final = 0.0562667 3.49337e-10 Force max component initial, final = 0.0545051 1.70608e-10 Final line search alpha, max atom move = 1 1.70608e-10 Iterations, force evaluations = 973 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.107 | 14.107 | 14.107 | 0.0 | 97.61 Neigh | 0.039994 | 0.039994 | 0.039994 | 0.0 | 0.28 Comm | 0.079613 | 0.079613 | 0.079613 | 0.0 | 0.55 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.01 Other | | 0.2241 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136987 ave 136987 max 136987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136987 Ave neighs/atom = 1180.92 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 : 1389721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389721 -13.772824 -13.772824 -7.0320804 2.6751553 -2.3391564 -21.43224 -13.772824 0 1389800 -13.773083 -13.773083 0.10747318 0.38572368 0.25860624 -0.32191038 -13.773083 0 1389900 -13.773086 -13.773086 0.0038798959 0.00062304378 0.032639238 -0.021622594 -13.773086 0 1390000 -13.773086 -13.773086 -0.011837516 -0.056243066 0.0031329905 0.017597527 -13.773086 0 1390100 -13.773086 -13.773086 0.0055638098 0.0031329357 0.00587607 0.0076824237 -13.773086 0 1390200 -13.773086 -13.773086 -0.00041993435 -0.00030275066 -0.00048703281 -0.00047001956 -13.773086 0 1390300 -13.773086 -13.773086 0.00038769802 0.00040282298 0.00012029147 0.0006399796 -13.773086 0 1390400 -13.773086 -13.773086 -1.5623193e-06 6.2291315e-07 -1.1743811e-06 -4.1354898e-06 -13.773086 0 1390432 -13.773086 -13.773086 5.9038668e-10 1.7893041e-07 3.7641936e-07 -5.535786e-07 -13.773086 0 Loop time of 10.5994 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.772823636 -13.7730860844 -13.7730860844 Force two-norm initial, final = 0.0717172 3.25118e-09 Force max component initial, final = 0.0694581 1.79408e-09 Final line search alpha, max atom move = 0.5 8.97039e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.332 | 10.332 | 10.332 | 0.0 | 97.47 Neigh | 0.04374 | 0.04374 | 0.04374 | 0.0 | 0.41 Comm | 0.059097 | 0.059097 | 0.059097 | 0.0 | 0.56 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.01 Other | | 0.164 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136986 ave 136986 max 136986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136986 Ave neighs/atom = 1180.91 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 : 1390432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390432 -13.778354 -13.778354 -8.4364324 3.0832241 -2.8825273 -25.509994 -13.778354 0 1390500 -13.778726 -13.778726 0.76598545 0.82832741 1.2879686 0.18166032 -13.778726 0 1390600 -13.778734 -13.778734 -0.0093433061 -0.0037783863 -0.010562128 -0.013689404 -13.778734 0 1390700 -13.778734 -13.778734 -0.00062096463 -0.001038682 -0.00023601052 -0.00058820136 -13.778734 0 1390797 -13.778734 -13.778734 5.1528319e-06 -2.8558527e-06 1.0723136e-05 7.5912128e-06 -13.778734 0 Loop time of 5.49893 on 1 procs for 365 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7783539728 -13.7787337497 -13.7787337497 Force two-norm initial, final = 0.0853558 7.46901e-08 Force max component initial, final = 0.0826501 3.47318e-08 Final line search alpha, max atom move = 0.5 1.73659e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3091 | 5.3091 | 5.3091 | 0.0 | 96.55 Neigh | 0.071001 | 0.071001 | 0.071001 | 0.0 | 1.29 Comm | 0.033274 | 0.033274 | 0.033274 | 0.0 | 0.61 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.01 Other | | 0.08515 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137010 ave 137010 max 137010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137010 Ave neighs/atom = 1181.12 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390797 -13.784754 -13.784754 -9.5580731 3.4134342 -3.3533579 -28.734296 -13.784754 0 1390800 -13.784788 -13.784788 3.2484157 -8.0371139 1.4642929 16.318068 -13.784788 0 1390900 -13.785243 -13.785243 0.04230548 -0.089992943 0.017378102 0.19953128 -13.785243 0 1391000 -13.785245 -13.785245 0.0016410567 -0.00093945797 -0.0004506768 0.0063133048 -13.785245 0 1391100 -13.785245 -13.785245 -0.0020606576 -0.00226569 -0.010875501 0.0069592182 -13.785245 0 1391152 -13.785245 -13.785245 -2.23036e-06 1.8721625e-06 -5.2567508e-06 -3.3064917e-06 -13.785245 0 Loop time of 5.35925 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7847539395 -13.7852453017 -13.7852453017 Force two-norm initial, final = 0.0961552 7.34194e-07 Force max component initial, final = 0.0930654 1.60462e-07 Final line search alpha, max atom move = 0.5 8.02308e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1926 | 5.1926 | 5.1926 | 0.0 | 96.89 Neigh | 0.051466 | 0.051466 | 0.051466 | 0.0 | 0.96 Comm | 0.031869 | 0.031869 | 0.031869 | 0.0 | 0.59 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.01 Other | | 0.08279 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137034 ave 137034 max 137034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137034 Ave neighs/atom = 1181.33 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 : 1391152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391152 -13.79174 -13.79174 -10.17989 3.6529203 -3.7433974 -30.449193 -13.79174 0 1391200 -13.792286 -13.792286 0.86424548 -0.10374934 1.7406143 0.95587148 -13.792286 0 1391300 -13.792302 -13.792302 -0.43576881 -0.48714866 -0.27903758 -0.5411202 -13.792302 0 1391400 -13.792303 -13.792303 0.12651361 0.17167156 0.045233558 0.16263572 -13.792303 0 1391500 -13.792303 -13.792303 -0.1356981 -0.13598292 -0.17622799 -0.094883385 -13.792303 0 1391600 -13.792303 -13.792303 -0.0033244953 -0.0035243781 -0.0070040658 0.00055495796 -13.792303 0 1391700 -13.792303 -13.792303 -0.00024199607 -0.0017064083 -0.00078084451 0.0017612646 -13.792303 0 1391800 -13.792303 -13.792303 -8.3708697e-05 -0.00011821504 -9.1456992e-05 -4.1454058e-05 -13.792303 0 1391842 -13.792303 -13.792303 -2.1442418e-05 -1.4691605e-05 -2.0504066e-05 -2.9131584e-05 -13.792303 0 Loop time of 10.3113 on 1 procs for 690 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7917396545 -13.7923032806 -13.7923032806 Force two-norm initial, final = 0.101982 1.62851e-07 Force max component initial, final = 0.0985828 9.43218e-08 Final line search alpha, max atom move = 1 9.43218e-08 Iterations, force evaluations = 690 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.051 | 10.051 | 10.051 | 0.0 | 97.48 Neigh | 0.040417 | 0.040417 | 0.040417 | 0.0 | 0.39 Comm | 0.057971 | 0.057971 | 0.057971 | 0.0 | 0.56 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.01 Other | | 0.1609 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137090 ave 137090 max 137090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137090 Ave neighs/atom = 1181.81 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391842 -13.798784 -13.798784 -10.036683 3.7176481 -3.9810701 -29.846627 -13.798784 0 1391900 -13.799318 -13.799318 0.32443692 0.46044956 0.17308155 0.33977965 -13.799318 0 1392000 -13.799333 -13.799333 0.042527948 -0.09011287 0.15281245 0.064884262 -13.799333 0 1392100 -13.799333 -13.799333 0.075360487 0.063436902 0.21836412 -0.055719566 -13.799333 0 1392200 -13.799334 -13.799334 -0.079201247 0.04459197 -0.11555787 -0.16663784 -13.799334 0 1392300 -13.799334 -13.799334 0.0028768323 0.0097766884 0.0023652021 -0.0035113936 -13.799334 0 1392400 -13.799334 -13.799334 0.0044851634 0.0051369718 0.0017557896 0.0065627289 -13.799334 0 1392500 -13.799334 -13.799334 -0.008869313 -0.0189135 -0.0092698611 0.0015754226 -13.799334 0 1392600 -13.799334 -13.799334 -0.0019624914 -0.0011145153 -0.0011046342 -0.0036683249 -13.799334 0 1392700 -13.799334 -13.799334 -2.29016e-05 -4.2838229e-05 1.7299301e-05 -4.3165872e-05 -13.799334 0 1392800 -13.799334 -13.799334 3.1573035e-07 -1.2227905e-07 2.7806898e-06 -1.7112197e-06 -13.799334 0 1392900 -13.799334 -13.799334 6.7928413e-10 2.4156818e-08 1.7258487e-08 -3.9377453e-08 -13.799334 0 1392902 -13.799334 -13.799334 -2.6651612e-10 -2.935489e-08 -2.4200524e-08 5.2755865e-08 -13.799334 0 Loop time of 15.8628 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7987836218 -13.7993343237 -13.7993343237 Force two-norm initial, final = 0.100146 2.78871e-10 Force max component initial, final = 0.0965942 1.70748e-10 Final line search alpha, max atom move = 0.5 8.53738e-11 Iterations, force evaluations = 1060 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.468 | 15.468 | 15.468 | 0.0 | 97.51 Neigh | 0.058611 | 0.058611 | 0.058611 | 0.0 | 0.37 Comm | 0.088964 | 0.088964 | 0.088964 | 0.0 | 0.56 Output | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.00 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.01 Other | | 0.2462 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137278 ave 137278 max 137278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137278 Ave neighs/atom = 1183.43 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392902 -13.805023 -13.805023 -8.7270692 3.514265 -3.9266846 -25.768788 -13.805023 0 1393000 -13.805433 -13.805433 -0.2792651 -0.20742429 -0.52839313 -0.10197787 -13.805433 0 1393100 -13.805434 -13.805434 -0.092537249 0.1351915 -0.24415012 -0.16865313 -13.805434 0 1393200 -13.805434 -13.805434 -0.08433149 -0.065903285 -0.085832948 -0.10125824 -13.805434 0 1393300 -13.805436 -13.805436 -0.087263158 -0.084547258 -0.082958237 -0.09428398 -13.805436 0 1393400 -13.805436 -13.805436 0.0027983027 -0.0068145269 -0.0057162439 0.020925679 -13.805436 0 1393500 -13.805436 -13.805436 -0.0012855273 0.0016526231 0.0012561093 -0.0067653143 -13.805436 0 1393600 -13.805436 -13.805436 0.00092691517 0.00041190925 0.00034832802 0.0020205082 -13.805436 0 1393700 -13.805436 -13.805436 -1.6420573e-06 1.5291712e-05 5.7201664e-06 -2.593805e-05 -13.805436 0 1393800 -13.805436 -13.805436 1.7769874e-07 -7.2751528e-07 4.558589e-07 8.0475259e-07 -13.805436 0 1393868 -13.805436 -13.805436 -2.3021022e-06 -2.7159359e-06 -3.0119095e-06 -1.1784613e-06 -13.805436 0 Loop time of 14.4412 on 1 procs for 966 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8050230345 -13.8054361039 -13.8054361039 Force two-norm initial, final = 0.086811 1.36696e-08 Force max component initial, final = 0.0833655 9.74174e-09 Final line search alpha, max atom move = 1 9.74174e-09 Iterations, force evaluations = 966 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.083 | 14.083 | 14.083 | 0.0 | 97.52 Neigh | 0.051426 | 0.051426 | 0.051426 | 0.0 | 0.36 Comm | 0.080974 | 0.080974 | 0.080974 | 0.0 | 0.56 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.01 Other | | 0.2244 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137334 ave 137334 max 137334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137334 Ave neighs/atom = 1183.91 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 : 1393868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393868 -13.809261 -13.809261 -5.8173677 3.1323299 -3.3781825 -17.20625 -13.809261 0 1393900 -13.809431 -13.809431 0.31902963 0.36965977 0.24517202 0.34225708 -13.809431 0 1394000 -13.809442 -13.809442 0.0061701773 -0.082259407 -0.03217562 0.13294556 -13.809442 0 1394100 -13.809442 -13.809442 0.0051675144 0.059654818 -0.048984096 0.0048318205 -13.809442 0 1394200 -13.809442 -13.809442 -0.0026015201 0.019977548 0.006768217 -0.034550325 -13.809442 0 1394300 -13.809442 -13.809442 0.0028950286 -0.0034061336 -0.0035875464 0.015678766 -13.809442 0 1394400 -13.809442 -13.809442 -0.00054391481 -0.00065731274 -0.00041602483 -0.00055840686 -13.809442 0 1394500 -13.809442 -13.809442 -7.5775311e-05 0.00020646509 0.0011268152 -0.0015606062 -13.809442 0 1394574 -13.809442 -13.809442 -2.5598531e-08 -8.8807498e-08 4.2838852e-08 -3.0826947e-08 -13.809442 0 Loop time of 10.55 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8092609215 -13.8094424801 -13.8094424801 Force two-norm initial, final = 0.0587523 5.61885e-08 Force max component initial, final = 0.0556471 1.19974e-08 Final line search alpha, max atom move = 0.5 5.99872e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.3 | 10.3 | 10.3 | 0.0 | 97.63 Neigh | 0.028805 | 0.028805 | 0.028805 | 0.0 | 0.27 Comm | 0.057778 | 0.057778 | 0.057778 | 0.0 | 0.55 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.00 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.01 Other | | 0.1628 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137406 ave 137406 max 137406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137406 Ave neighs/atom = 1184.53 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 : 1394574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394574 -13.810276 -13.810276 -1.2234578 2.483202 -2.3080529 -3.8455226 -13.810276 0 1394600 -13.810285 -13.810285 0.0081990401 0.010150596 0.0058044458 0.0086420784 -13.810285 0 1394700 -13.810285 -13.810285 0.025356837 0.042205111 0.033362753 0.00050264598 -13.810285 0 1394800 -13.810285 -13.810285 0.00023081794 0.00019513884 0.00032730626 0.00017000873 -13.810285 0 1394900 -13.810285 -13.810285 0.00014170394 -5.66933e-05 -4.6417162e-05 0.00052822229 -13.810285 0 1394934 -13.810285 -13.810285 3.0858579e-08 2.1951024e-06 -8.6723671e-06 6.5698405e-06 -13.810285 0 Loop time of 5.35967 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8102760814 -13.8102852871 -13.8102852871 Force two-norm initial, final = 0.0167769 1.39538e-07 Force max component initial, final = 0.0124344 2.83601e-08 Final line search alpha, max atom move = 0.5 1.41801e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2399 | 5.2399 | 5.2399 | 0.0 | 97.77 Neigh | 0.0073371 | 0.0073371 | 0.0073371 | 0.0 | 0.14 Comm | 0.028765 | 0.028765 | 0.028765 | 0.0 | 0.54 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.00 Modify | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.01 Other | | 0.08321 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137398 ave 137398 max 137398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137398 Ave neighs/atom = 1184.47 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394934 -13.807481 -13.807481 4.2849165 1.4938614 -0.85378931 12.214678 -13.807481 0 1395000 -13.807564 -13.807564 -0.012809311 -0.23328259 -0.11820701 0.31306167 -13.807564 0 1395100 -13.807565 -13.807565 0.0018657442 0.005462062 0.0091280716 -0.0089929009 -13.807565 0 1395200 -13.807565 -13.807565 -0.018623325 -0.035890098 -0.025128181 0.0051483038 -13.807565 0 1395300 -13.807565 -13.807565 -0.0079109067 -0.0065306462 -0.0057862174 -0.011415856 -13.807565 0 1395400 -13.807565 -13.807565 0.0011864174 0.00053525015 0.00049063668 0.0025333653 -13.807565 0 1395500 -13.807565 -13.807565 -6.3348158e-05 9.8181505e-06 7.2374902e-06 -0.00020710011 -13.807565 0 1395600 -13.807565 -13.807565 4.1902379e-07 -4.7110518e-07 -5.8207138e-07 2.3102479e-06 -13.807565 0 1395640 -13.807565 -13.807565 -1.109858e-08 3.3365089e-07 -3.3864305e-07 -2.8303578e-08 -13.807565 0 Loop time of 10.5095 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8074806371 -13.8075647364 -13.8075647364 Force two-norm initial, final = 0.0407374 4.13813e-09 Force max component initial, final = 0.0394942 1.09511e-09 Final line search alpha, max atom move = 0.5 5.47556e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.275 | 10.275 | 10.275 | 0.0 | 97.77 Neigh | 0.014516 | 0.014516 | 0.014516 | 0.0 | 0.14 Comm | 0.057086 | 0.057086 | 0.057086 | 0.0 | 0.54 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.01 Other | | 0.1618 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137326 ave 137326 max 137326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137326 Ave neighs/atom = 1183.84 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 : 1395640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395640 -13.801429 -13.801429 9.3539406 0.27898981 0.57011525 27.212717 -13.801429 0 1395700 -13.801803 -13.801803 -0.16530041 -0.78614855 0.30069181 -0.01044449 -13.801803 0 1395800 -13.801819 -13.801819 0.6776386 0.38725949 0.30651582 1.3391405 -13.801819 0 1395900 -13.80182 -13.80182 0.18502832 0.27812863 0.034635217 0.24232111 -13.80182 0 1396000 -13.801822 -13.801822 0.12104373 0.38297629 0.062229666 -0.082074785 -13.801822 0 1396100 -13.801822 -13.801822 0.003443082 -0.042910748 0.020852421 0.032387573 -13.801822 0 1396200 -13.801822 -13.801822 0.00015486208 0.0014558281 0.0017934348 -0.0027846766 -13.801822 0 1396300 -13.801822 -13.801822 4.1661963e-05 0.00012616622 -0.00035258131 0.00035140098 -13.801822 0 1396346 -13.801822 -13.801822 2.1325896e-06 1.194792e-05 -2.6469672e-06 -2.9031844e-06 -13.801822 0 Loop time of 10.5669 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8014289514 -13.8018221927 -13.8018221927 Force two-norm initial, final = 0.0899146 1.6164e-06 Force max component initial, final = 0.088 4.45959e-07 Final line search alpha, max atom move = 0.5 2.22979e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.308 | 10.308 | 10.308 | 0.0 | 97.55 Neigh | 0.036153 | 0.036153 | 0.036153 | 0.0 | 0.34 Comm | 0.058247 | 0.058247 | 0.058247 | 0.0 | 0.55 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.00 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.01 Other | | 0.1634 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137342 ave 137342 max 137342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137342 Ave neighs/atom = 1183.98 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 : 1396346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396346 -13.793475 -13.793475 12.774751 -0.93886252 1.649451 37.613663 -13.793475 0 1396400 -13.794163 -13.794163 0.34705407 0.35124698 0.34312701 0.34678822 -13.794163 0 1396500 -13.794184 -13.794184 0.15272203 0.1859595 -0.080299272 0.35250586 -13.794184 0 1396600 -13.794186 -13.794186 0.10923554 0.51225466 0.046473417 -0.23102145 -13.794186 0 1396700 -13.794189 -13.794189 -0.10501096 -0.038809425 -0.18301829 -0.093205167 -13.794189 0 1396800 -13.794193 -13.794193 0.016552698 -0.01602464 0.035177409 0.030505326 -13.794193 0 1396900 -13.794193 -13.794193 0.0026036129 0.0049030632 0.012910361 -0.010002586 -13.794193 0 1397000 -13.794193 -13.794193 5.1342196e-06 -3.8602698e-05 3.0211978e-05 2.3793379e-05 -13.794193 0 1397100 -13.794193 -13.794193 5.8718282e-07 -1.0386396e-05 9.7868722e-06 2.3610722e-06 -13.794193 0 1397200 -13.794193 -13.794193 -2.5893163e-06 -2.027807e-07 -1.355009e-06 -6.2101592e-06 -13.794193 0 Loop time of 12.7911 on 1 procs for 854 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7934752238 -13.7941934875 -13.7941934875 Force two-norm initial, final = 0.124397 2.16753e-08 Force max component initial, final = 0.12167 2.00866e-08 Final line search alpha, max atom move = 1 2.00866e-08 Iterations, force evaluations = 854 1707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.466 | 12.466 | 12.466 | 0.0 | 97.46 Neigh | 0.052278 | 0.052278 | 0.052278 | 0.0 | 0.41 Comm | 0.072237 | 0.072237 | 0.072237 | 0.0 | 0.56 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.01 Other | | 0.1998 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137222 ave 137222 max 137222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137222 Ave neighs/atom = 1182.95 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 : 1397200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397200 -13.784953 -13.784953 14.241869 -2.0163095 2.2226026 42.519313 -13.784953 0 1397300 -13.785837 -13.785837 -0.026876957 -0.13937449 -0.091883302 0.15062692 -13.785837 0 1397400 -13.78584 -13.78584 0.14095381 0.092529689 0.055022192 0.27530955 -13.78584 0 1397500 -13.78584 -13.78584 0.18956453 0.14956968 0.1693093 0.2498146 -13.78584 0 1397600 -13.78584 -13.78584 -0.0011957683 -0.002757534 0.0019089599 -0.0027387307 -13.78584 0 1397700 -13.78584 -13.78584 0.00066865129 -5.9323329e-05 0.00083925989 0.0012260173 -13.78584 0 1397800 -13.78584 -13.78584 2.96691e-05 -0.00041722117 -0.00050796718 0.0010141956 -13.78584 0 1397900 -13.78584 -13.78584 0.00014406924 -1.1232428e-05 0.00026124204 0.00018219811 -13.78584 0 1398000 -13.78584 -13.78584 4.4272174e-05 9.2333117e-05 5.7076641e-05 -1.6593236e-05 -13.78584 0 1398100 -13.78584 -13.78584 8.7114377e-05 3.1928204e-07 -8.1685744e-05 0.00034270959 -13.78584 0 1398200 -13.78584 -13.78584 -3.128974e-05 -2.1143556e-05 -3.7605156e-05 -3.5120508e-05 -13.78584 0 1398261 -13.78584 -13.78584 1.989729e-09 1.0320907e-08 -1.2484164e-08 8.1324437e-09 -13.78584 0 Loop time of 15.8143 on 1 procs for 1061 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7849533062 -13.7858404641 -13.7858404641 Force two-norm initial, final = 0.140775 3.155e-09 Force max component initial, final = 0.137594 7.49882e-10 Final line search alpha, max atom move = 0.5 3.74941e-10 Iterations, force evaluations = 1061 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.428 | 15.428 | 15.428 | 0.0 | 97.55 Neigh | 0.051238 | 0.051238 | 0.051238 | 0.0 | 0.32 Comm | 0.088705 | 0.088705 | 0.088705 | 0.0 | 0.56 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.00 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.01 Other | | 0.2455 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137174 ave 137174 max 137174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137174 Ave neighs/atom = 1182.53 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 : 1398261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398261 -13.77674 -13.77674 14.164643 -2.6991158 2.3887778 42.804267 -13.77674 0 1398300 -13.777563 -13.777563 0.52186953 0.71500944 0.62263624 0.2279629 -13.777563 0 1398400 -13.777623 -13.777623 -0.049537995 0.03470828 -0.098312591 -0.085009675 -13.777623 0 1398500 -13.777623 -13.777623 -0.086446604 -0.11115411 -0.2324769 0.084291189 -13.777623 0 1398600 -13.777623 -13.777623 0.038090108 0.0099545566 0.073693536 0.030622233 -13.777623 0 1398670 -13.777623 -13.777623 -0.00073440031 -0.0010649508 0.00037502818 -0.0015132783 -13.777623 0 Loop time of 6.16353 on 1 procs for 409 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7767404604 -13.7776234833 -13.7776234833 Force two-norm initial, final = 0.141858 6.14912e-06 Force max component initial, final = 0.138579 4.899e-06 Final line search alpha, max atom move = 1 4.899e-06 Iterations, force evaluations = 409 817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9723 | 5.9723 | 5.9723 | 0.0 | 96.90 Neigh | 0.058973 | 0.058973 | 0.058973 | 0.0 | 0.96 Comm | 0.036362 | 0.036362 | 0.036362 | 0.0 | 0.59 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.01 Other | | 0.09535 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137057 ave 137057 max 137057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137057 Ave neighs/atom = 1181.53 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 : 1398670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398670 -13.781319 -13.781319 -5.9011903 -1.2640707 1.2815644 -17.721065 -13.781319 0 1398700 -13.78148 -13.78148 -0.50562183 -0.060149789 -0.55389061 -0.90282507 -13.78148 0 1398800 -13.781497 -13.781497 -0.043892188 -0.01351257 -0.25484073 0.13667673 -13.781497 0 1398900 -13.781497 -13.781497 0.0081146702 0.0097576515 0.0023661336 0.012220226 -13.781497 0 1399000 -13.781497 -13.781497 0.00058030333 0.00019852494 0.00082350207 0.00071888296 -13.781497 0 1399038 -13.781497 -13.781497 8.3229082e-05 0.00055358923 -0.00039822157 9.4319589e-05 -13.781497 0 Loop time of 5.50341 on 1 procs for 368 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7813185338 -13.7814973311 -13.7814973311 Force two-norm initial, final = 0.0588115 2.48546e-06 Force max component initial, final = 0.0573992 1.79271e-06 Final line search alpha, max atom move = 0.5 8.96353e-07 Iterations, force evaluations = 368 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3534 | 5.3534 | 5.3534 | 0.0 | 97.27 Neigh | 0.033023 | 0.033023 | 0.033023 | 0.0 | 0.60 Comm | 0.03147 | 0.03147 | 0.03147 | 0.0 | 0.57 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.01 Other | | 0.08506 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137107 ave 137107 max 137107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137107 Ave neighs/atom = 1181.96 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 : 1399038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399038 -13.773292 -13.773292 12.886328 -3.3102336 2.8482395 39.120978 -13.773292 0 1399100 -13.774011 -13.774011 -0.037735774 -0.079025301 -0.062791725 0.028609705 -13.774011 0 1399200 -13.774028 -13.774028 -0.032856389 0.077134699 -0.066325671 -0.1093782 -13.774028 0 1399300 -13.774028 -13.774028 0.0050853885 0.11004289 -0.027270615 -0.067516105 -13.774028 0 1399400 -13.774028 -13.774028 -0.018106409 0.0055199741 -0.024870517 -0.034968686 -13.774028 0 1399500 -13.774028 -13.774028 -0.013952322 0.0029276765 -0.01797109 -0.026813553 -13.774028 0 1399600 -13.774028 -13.774028 -0.00016365629 0.00025142797 -0.00043117486 -0.00031122198 -13.774028 0 1399700 -13.774028 -13.774028 -0.00014982791 2.7827109e-05 -0.00013615278 -0.00034115805 -13.774028 0 1399744 -13.774028 -13.774028 -4.2950067e-08 -1.1684655e-07 -9.240842e-10 -1.1079571e-08 -13.774028 0 Loop time of 10.555 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7732923443 -13.7740283521 -13.7740283521 Force two-norm initial, final = 0.129973 2.80488e-08 Force max component initial, final = 0.126686 6.57657e-09 Final line search alpha, max atom move = 0.5 3.28828e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.294 | 10.294 | 10.294 | 0.0 | 97.53 Neigh | 0.03761 | 0.03761 | 0.03761 | 0.0 | 0.36 Comm | 0.058831 | 0.058831 | 0.058831 | 0.0 | 0.56 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.01 Other | | 0.1638 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137065 ave 137065 max 137065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137065 Ave neighs/atom = 1181.59 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 : 1399744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399744 -13.766816 -13.766816 11.45341 -3.25886 2.4959122 35.123177 -13.766816 0 1399800 -13.767391 -13.767391 0.095247039 0.32467864 -0.39726211 0.35832458 -13.767391 0 1399900 -13.767402 -13.767402 0.15917771 0.060346707 0.97226874 -0.55508231 -13.767402 0 1400000 -13.767405 -13.767405 0.2658211 0.42233324 0.2248446 0.15028546 -13.767405 0 1400100 -13.767407 -13.767407 0.035553331 -0.10510632 -0.083993633 0.29575995 -13.767407 0 1400200 -13.767408 -13.767408 0.019313561 0.063670103 0.016356293 -0.022085714 -13.767408 0 1400300 -13.767408 -13.767408 0.0069589971 0.020212082 -0.002828513 0.0034934224 -13.767408 0 1400400 -13.767408 -13.767408 0.00094308812 0.0037690016 -0.0031047059 0.0021649686 -13.767408 0 1400500 -13.767408 -13.767408 1.0347283e-05 6.5145699e-05 -3.9401228e-05 5.2973782e-06 -13.767408 0 1400511 -13.767408 -13.767408 1.2281786e-06 -3.399996e-06 3.6083434e-06 3.4761884e-06 -13.767408 0 Loop time of 11.4357 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.7668164207 -13.7674078677 -13.7674078677 Force two-norm initial, final = 0.116756 1.32839e-07 Force max component initial, final = 0.113789 2.53915e-08 Final line search alpha, max atom move = 0.5 1.26957e-08 Iterations, force evaluations = 767 1533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.147 | 11.147 | 11.147 | 0.0 | 97.48 Neigh | 0.046755 | 0.046755 | 0.046755 | 0.0 | 0.41 Comm | 0.063928 | 0.063928 | 0.063928 | 0.0 | 0.56 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.00 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.01 Other | | 0.1767 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137037 ave 137037 max 137037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137037 Ave neighs/atom = 1181.35 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 : 1400511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400511 -13.761369 -13.761369 9.6876269 -2.961995 2.1087155 29.91616 -13.761369 0 1400600 -13.761796 -13.761796 -0.29336841 -0.4289325 0.1816634 -0.63283614 -13.761796 0 1400700 -13.761801 -13.761801 -0.067283633 -0.071571901 -0.081081174 -0.049197823 -13.761801 0 1400800 -13.761801 -13.761801 0.053411434 -0.018160557 0.068535313 0.10985954 -13.761801 0 1400900 -13.761801 -13.761801 -0.0010151522 -0.0039779092 0.00088594613 4.6506358e-05 -13.761801 0 1401000 -13.761801 -13.761801 -0.00018548285 -0.00069607075 0.00010276699 3.6855222e-05 -13.761801 0 1401100 -13.761801 -13.761801 -0.00029302146 1.6484907e-05 -0.0010665387 0.00017098938 -13.761801 0 1401200 -13.761801 -13.761801 -5.9904042e-06 -1.2859961e-05 -2.3072199e-06 -2.8040314e-06 -13.761801 0 1401300 -13.761801 -13.761801 -4.1219554e-07 -2.1589014e-07 -9.6970294e-07 -5.0993549e-08 -13.761801 0 1401400 -13.761801 -13.761801 3.3779912e-09 5.8252407e-09 2.7327711e-09 1.5759617e-09 -13.761801 0 1401447 -13.761801 -13.761801 1.0330153e-09 1.9301266e-09 1.3583462e-09 -1.8942678e-10 -13.761801 0 Loop time of 13.9293 on 1 procs for 936 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7613685682 -13.7618009889 -13.7618009889 Force two-norm initial, final = 0.0995082 7.70974e-12 Force max component initial, final = 0.0969591 6.25812e-12 Final line search alpha, max atom move = 1 6.25812e-12 Iterations, force evaluations = 936 1869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.593 | 13.593 | 13.593 | 0.0 | 97.59 Neigh | 0.043398 | 0.043398 | 0.043398 | 0.0 | 0.31 Comm | 0.076902 | 0.076902 | 0.076902 | 0.0 | 0.55 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.01 Other | | 0.2148 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136967 ave 136967 max 136967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136967 Ave neighs/atom = 1180.75 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 : 1401447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401447 -13.756983 -13.756983 7.8430328 -2.5132285 1.6991801 24.343147 -13.756983 0 1401500 -13.757261 -13.757261 1.170687 1.0852483 0.94422141 1.4825912 -13.757261 0 1401600 -13.757268 -13.757268 0.036511641 0.092488184 0.23236165 -0.21531491 -13.757268 0 1401700 -13.757269 -13.757269 0.08385518 0.11405835 0.21773613 -0.080228944 -13.757269 0 1401800 -13.757269 -13.757269 0.076943494 0.55548135 0.026113056 -0.35076392 -13.757269 0 1401900 -13.75727 -13.75727 -0.032606057 -0.057842074 0.020634572 -0.060610669 -13.75727 0 1402000 -13.75727 -13.75727 -0.010812553 -0.014147506 -0.0024104651 -0.015879686 -13.75727 0 1402100 -13.75727 -13.75727 -0.00034220783 -0.00015147375 0.00038510493 -0.0012602547 -13.75727 0 1402124 -13.75727 -13.75727 -0.0010957158 -0.0010693091 -0.0016452069 -0.00057263144 -13.75727 0 Loop time of 10.0834 on 1 procs for 677 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7569826561 -13.7572699051 -13.7572699051 Force two-norm initial, final = 0.0809938 7.67456e-06 Force max component initial, final = 0.0789246 5.33544e-06 Final line search alpha, max atom move = 1 5.33544e-06 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8428 | 9.8428 | 9.8428 | 0.0 | 97.61 Neigh | 0.028752 | 0.028752 | 0.028752 | 0.0 | 0.29 Comm | 0.055757 | 0.055757 | 0.055757 | 0.0 | 0.55 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.01 Other | | 0.1552 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136879 ave 136879 max 136879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136879 Ave neighs/atom = 1179.99 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 : 1402124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402124 -13.753656 -13.753656 5.909614 -2.0273326 1.2604129 18.495762 -13.753656 0 1402200 -13.753821 -13.753821 0.39535632 0.20480697 -0.046585482 1.0278475 -13.753821 0 1402300 -13.753824 -13.753824 -0.0095330565 -0.070783356 0.062805988 -0.020621802 -13.753824 0 1402400 -13.753824 -13.753824 0.014167999 0.006847036 0.023577857 0.012079104 -13.753824 0 1402500 -13.753824 -13.753824 0.00012065279 0.00023577104 -0.00023349205 0.00035967938 -13.753824 0 1402600 -13.753824 -13.753824 2.1082724e-05 -0.00015489824 0.00014476609 7.3380326e-05 -13.753824 0 1402653 -13.753824 -13.753824 2.9494836e-05 3.9955292e-05 1.5771495e-05 3.2757722e-05 -13.753824 0 Loop time of 7.89572 on 1 procs for 529 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.753656128 -13.7538241363 -13.7538241363 Force two-norm initial, final = 0.0615755 2.29936e-07 Force max component initial, final = 0.0599839 1.29612e-07 Final line search alpha, max atom move = 1 1.29612e-07 Iterations, force evaluations = 529 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6962 | 7.6962 | 7.6962 | 0.0 | 97.47 Neigh | 0.032691 | 0.032691 | 0.032691 | 0.0 | 0.41 Comm | 0.043924 | 0.043924 | 0.043924 | 0.0 | 0.56 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.01 Other | | 0.1222 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136903 ave 136903 max 136903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136903 Ave neighs/atom = 1180.2 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 : 1402653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402653 -13.751372 -13.751372 4.0535685 -1.3990792 0.87492961 12.684855 -13.751372 0 1402700 -13.751448 -13.751448 -0.76859238 -2.2534806 -0.15643472 0.10413814 -13.751448 0 1402800 -13.751452 -13.751452 -0.1212561 -0.40170515 -0.0036327278 0.041569576 -13.751452 0 1402900 -13.751452 -13.751452 -0.013489792 -0.031958603 -0.012038666 0.0035278921 -13.751452 0 1403000 -13.751452 -13.751452 -0.0072496679 -0.0086914431 0.015746708 -0.028804269 -13.751452 0 1403100 -13.751452 -13.751452 0.0020907822 -0.0014885741 0.006614652 0.0011462688 -13.751452 0 1403200 -13.751452 -13.751452 -9.5496064e-07 8.2183928e-06 -6.6698502e-06 -4.4134245e-06 -13.751452 0 1403300 -13.751452 -13.751452 -3.6325905e-09 -1.6531509e-08 2.2607124e-09 3.3730253e-09 -13.751452 0 1403400 -13.751452 -13.751452 -8.0228552e-09 -2.2792603e-09 -1.2178431e-08 -9.6108743e-09 -13.751452 0 1403500 -13.751452 -13.751452 2.4396e-10 -1.2070295e-09 1.5137427e-09 4.2516683e-10 -13.751452 0 1403600 -13.751452 -13.751452 -3.4084089e-11 -2.6137118e-11 -1.9516199e-11 -5.659895e-11 -13.751452 0 1403616 -13.751452 -13.751452 -2.3708857e-10 -6.2913768e-11 -3.5981674e-10 -2.8853519e-10 -13.751452 0 Loop time of 14.3342 on 1 procs for 963 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7513721045 -13.7514522425 -13.7514522425 Force two-norm initial, final = 0.0422371 1.52111e-12 Force max component initial, final = 0.0411478 1.16736e-12 Final line search alpha, max atom move = 1 1.16736e-12 Iterations, force evaluations = 963 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.008 | 14.008 | 14.008 | 0.0 | 97.72 Neigh | 0.022056 | 0.022056 | 0.022056 | 0.0 | 0.15 Comm | 0.078902 | 0.078902 | 0.078902 | 0.0 | 0.55 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.00 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.01 Other | | 0.2242 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136911 ave 136911 max 136911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136911 Ave neighs/atom = 1180.27 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 : 1403616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403616 -13.750112 -13.750112 2.2319836 -0.78889763 0.49937983 6.9854685 -13.750112 0 1403700 -13.750136 -13.750136 -0.18681551 -0.13132707 -0.26249247 -0.16662697 -13.750136 0 1403800 -13.750137 -13.750137 0.19725671 0.37101826 0.062478273 0.15827359 -13.750137 0 1403900 -13.750137 -13.750137 -0.035052197 -0.080755366 -0.067779688 0.043378464 -13.750137 0 1404000 -13.750137 -13.750137 0.0007600652 0.0071681446 0.009003939 -0.013891888 -13.750137 0 1404100 -13.750137 -13.750137 -0.0012565912 -0.00062831332 -0.0015898767 -0.0015515836 -13.750137 0 1404200 -13.750137 -13.750137 3.0486581e-05 1.5917536e-05 -8.0470547e-07 7.6346911e-05 -13.750137 0 1404300 -13.750137 -13.750137 -1.7859123e-06 -2.7719471e-07 2.2936523e-06 -7.3741946e-06 -13.750137 0 1404322 -13.750137 -13.750137 -1.6464932e-10 -4.3536058e-11 -6.2075861e-10 1.7034671e-10 -13.750137 0 Loop time of 10.5192 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7501124661 -13.750137157 -13.750137157 Force two-norm initial, final = 0.0232705 6.51942e-10 Force max component initial, final = 0.0226634 1.47766e-10 Final line search alpha, max atom move = 0.5 7.38828e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.281 | 10.281 | 10.281 | 0.0 | 97.73 Neigh | 0.01485 | 0.01485 | 0.01485 | 0.0 | 0.14 Comm | 0.057998 | 0.057998 | 0.057998 | 0.0 | 0.55 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.01 Other | | 0.1646 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136871 ave 136871 max 136871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136871 Ave neighs/atom = 1179.92 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 : 1404322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404322 -13.749866 -13.749866 0.44115498 -0.15696162 0.089862594 1.390564 -13.749866 0 1404400 -13.749867 -13.749867 0.00083166276 0.00056089577 0.0021352255 -0.00020113303 -13.749867 0 1404500 -13.749867 -13.749867 -0.00064644571 0.00011704979 -0.0010962373 -0.00096014965 -13.749867 0 1404600 -13.749867 -13.749867 -4.3769849e-05 -7.1127939e-05 -4.0883056e-05 -1.9298551e-05 -13.749867 0 1404606 -13.749867 -13.749867 -1.9962961e-06 -1.5880426e-05 -1.5501826e-05 2.5393363e-05 -13.749867 0 Loop time of 4.22465 on 1 procs for 284 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7498662952 -13.7498673228 -13.7498673228 Force two-norm initial, final = 0.00463364 1.09869e-07 Force max component initial, final = 0.00451191 8.23928e-08 Final line search alpha, max atom move = 1 8.23928e-08 Iterations, force evaluations = 284 565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1351 | 4.1351 | 4.1351 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022946 | 0.022946 | 0.022946 | 0.0 | 0.54 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.01 Other | | 0.06618 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136865 ave 136865 max 136865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136865 Ave neighs/atom = 1179.87 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404606 -13.750632 -13.750632 -1.2573459 0.50798541 -0.26579251 -4.0142307 -13.750632 0 1404700 -13.75064 -13.75064 -0.048007292 -0.013056888 -0.035226707 -0.095738282 -13.75064 0 1404800 -13.750641 -13.750641 -0.002003718 -0.0040898775 -0.0059561648 0.0040348884 -13.750641 0 1404900 -13.750641 -13.750641 0.0024902143 0.0025123857 -0.00023372783 0.005191985 -13.750641 0 1405000 -13.750641 -13.750641 -0.00065885951 -0.0007004372 7.389128e-05 -0.0013500326 -13.750641 0 1405100 -13.750641 -13.750641 -0.00069694343 -0.0011830459 -0.00027139017 -0.00063639417 -13.750641 0 1405200 -13.750641 -13.750641 -4.1879407e-06 -2.2875946e-05 6.8471464e-06 3.4649779e-06 -13.750641 0 1405300 -13.750641 -13.750641 -1.2357392e-07 -8.8650725e-07 3.9936054e-07 1.1642494e-07 -13.750641 0 1405400 -13.750641 -13.750641 4.9550603e-07 1.8258412e-08 8.6596985e-07 6.0228982e-07 -13.750641 0 1405500 -13.750641 -13.750641 -1.469552e-07 -2.0265391e-07 -1.6049156e-07 -7.7720123e-08 -13.750641 0 1405600 -13.750641 -13.750641 3.8540549e-08 1.0017323e-07 5.1105508e-08 -3.5657094e-08 -13.750641 0 1405672 -13.750641 -13.750641 -2.0674178e-10 -6.5183247e-10 1.3242036e-11 1.8365087e-11 -13.750641 0 Loop time of 15.8395 on 1 procs for 1066 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7506321302 -13.7506405063 -13.7506405063 Force two-norm initial, final = 0.0133867 3.55685e-11 Force max component initial, final = 0.013025 8.3316e-12 Final line search alpha, max atom move = 0.5 4.1658e-12 Iterations, force evaluations = 1066 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.501 | 15.501 | 15.501 | 0.0 | 97.87 Neigh | 0.003773 | 0.003773 | 0.003773 | 0.0 | 0.02 Comm | 0.086053 | 0.086053 | 0.086053 | 0.0 | 0.54 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.01 Other | | 0.2469 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136745 ave 136745 max 136745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136745 Ave neighs/atom = 1178.84 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405672 -13.752418 -13.752418 -2.9219221 1.0911683 -0.62395921 -9.2329753 -13.752418 0 1405700 -13.75246 -13.75246 0.11590397 0.72614445 -0.77586209 0.39742956 -13.75246 0 1405800 -13.752464 -13.752464 0.046732353 0.083762604 0.040832942 0.015601514 -13.752464 0 1405900 -13.752464 -13.752464 0.0044550548 0.022929306 0.0011897148 -0.010753857 -13.752464 0 1406000 -13.752464 -13.752464 0.0063058238 -0.020800773 0.016471361 0.023246884 -13.752464 0 1406100 -13.752464 -13.752464 -0.0018396703 0.0014502965 -0.012311285 0.0053419776 -13.752464 0 1406200 -13.752464 -13.752464 -0.00043422175 -0.001509361 0.0022287303 -0.0020220345 -13.752464 0 1406300 -13.752464 -13.752464 -3.9950575e-05 0.00078442046 -0.00026859389 -0.00063567829 -13.752464 0 1406400 -13.752464 -13.752464 -1.0094062e-06 3.9396679e-06 -6.5864601e-05 5.8896715e-05 -13.752464 0 1406500 -13.752464 -13.752464 -4.4716404e-07 -2.0819684e-06 1.8463793e-05 -1.7723316e-05 -13.752464 0 1406600 -13.752464 -13.752464 -4.4825591e-08 -3.3515368e-07 -7.2675198e-07 9.2742888e-07 -13.752464 0 1406700 -13.752464 -13.752464 -1.7289865e-07 7.0286905e-07 1.3507281e-07 -1.3566378e-06 -13.752464 0 1406741 -13.752464 -13.752464 6.0964877e-08 6.8675373e-08 5.6500873e-08 5.7718384e-08 -13.752464 0 Loop time of 15.8939 on 1 procs for 1069 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7524180232 -13.7524638326 -13.7524638326 Force two-norm initial, final = 0.0307714 1.22067e-09 Force max component initial, final = 0.0299568 2.41586e-10 Final line search alpha, max atom move = 0.5 1.20793e-10 Iterations, force evaluations = 1069 2135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.537 | 15.537 | 15.537 | 0.0 | 97.75 Neigh | 0.022351 | 0.022351 | 0.022351 | 0.0 | 0.14 Comm | 0.086644 | 0.086644 | 0.086644 | 0.0 | 0.55 Output | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.00 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.01 Other | | 0.2466 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136809 ave 136809 max 136809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136809 Ave neighs/atom = 1179.39 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 : 1406741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406741 -13.75524 -13.75524 -4.6154027 1.556725 -0.98196669 -14.420966 -13.75524 0 1406800 -13.75535 -13.75535 0.044677573 0.31893513 0.40511704 -0.59001946 -13.75535 0 1406900 -13.755353 -13.755353 -0.010038813 -0.0070074584 -0.026716958 0.0036079775 -13.755353 0 1407000 -13.755353 -13.755353 0.0042475383 -0.0021608376 0.0069512238 0.0079522288 -13.755353 0 1407096 -13.755353 -13.755353 -7.8585975e-07 -1.2800527e-05 1.38174e-05 -3.3744529e-06 -13.755353 0 Loop time of 5.31015 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7552403506 -13.7553530803 -13.7553530803 Force two-norm initial, final = 0.0479994 5.06265e-07 Force max component initial, final = 0.0467838 1.27258e-07 Final line search alpha, max atom move = 0.5 6.36291e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1642 | 5.1642 | 5.1642 | 0.0 | 97.25 Neigh | 0.033419 | 0.033419 | 0.033419 | 0.0 | 0.63 Comm | 0.030301 | 0.030301 | 0.030301 | 0.0 | 0.57 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.01 Other | | 0.08175 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136817 ave 136817 max 136817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136817 Ave neighs/atom = 1179.46 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 : 1407096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407096 -13.759115 -13.759115 -6.1873157 2.0568927 -1.3384885 -19.280351 -13.759115 0 1407100 -13.759198 -13.759198 0.11430238 4.8797782 17.026644 -21.563515 -13.759198 0 1407200 -13.759322 -13.759322 0.10959012 0.19157387 0.036561196 0.10063529 -13.759322 0 1407300 -13.759322 -13.759322 -0.0031094633 -0.0044998113 -0.025232125 0.020403546 -13.759322 0 1407400 -13.759322 -13.759322 0.0058353604 0.0078590043 0.0075893266 0.0020577504 -13.759322 0 1407496 -13.759322 -13.759322 4.3325289e-05 5.6947512e-05 4.2513927e-05 3.0514427e-05 -13.759322 0 Loop time of 5.98728 on 1 procs for 400 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7591149162 -13.759321955 -13.759321955 Force two-norm initial, final = 0.0641777 3.49847e-07 Force max component initial, final = 0.0625364 1.84657e-07 Final line search alpha, max atom move = 0.5 9.23287e-08 Iterations, force evaluations = 400 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8167 | 5.8167 | 5.8167 | 0.0 | 97.15 Neigh | 0.043545 | 0.043545 | 0.043545 | 0.0 | 0.73 Comm | 0.034231 | 0.034231 | 0.034231 | 0.0 | 0.57 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.00 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.01 Other | | 0.09232 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136857 ave 136857 max 136857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136857 Ave neighs/atom = 1179.8 Neighbor list builds = 23 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407496 -13.76405 -13.76405 -7.7256 2.38637 -1.6386429 -23.924527 -13.76405 0 1407500 -13.764179 -13.764179 -0.80446065 5.4225948 20.251418 -28.087395 -13.764179 0 1407600 -13.764371 -13.764371 -0.07856641 0.016007325 0.13346663 -0.38517319 -13.764371 0 1407700 -13.764373 -13.764373 0.0092782827 0.090391954 0.040792708 -0.10334981 -13.764373 0 1407800 -13.764374 -13.764374 0.15372412 0.12929959 0.068968913 0.26290387 -13.764374 0 1407900 -13.764375 -13.764375 0.010995745 0.025311312 0.013733338 -0.0060574156 -13.764375 0 1408000 -13.764375 -13.764375 8.9761501e-06 9.69462e-06 0.00046269234 -0.00044545851 -13.764375 0 1408100 -13.764375 -13.764375 -1.5980918e-05 4.5388696e-05 0.00070567605 -0.0007990075 -13.764375 0 1408200 -13.764375 -13.764375 -4.4644779e-07 6.0434678e-05 -4.602269e-05 -1.5751331e-05 -13.764375 0 1408300 -13.764375 -13.764375 6.8251002e-08 1.1401868e-07 1.837097e-07 -9.297537e-08 -13.764375 0 1408400 -13.764375 -13.764375 -5.5919881e-10 -3.8798479e-09 1.2644158e-10 2.0758099e-09 -13.764375 0 1408429 -13.764375 -13.764375 -2.5267043e-11 5.3751524e-11 4.0927614e-12 -1.3364541e-10 -13.764375 0 Loop time of 13.9228 on 1 procs for 933 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7640497119 -13.7643752573 -13.7643752573 Force two-norm initial, final = 0.0795745 6.26589e-13 Force max component initial, final = 0.0775798 4.33375e-13 Final line search alpha, max atom move = 1 4.33375e-13 Iterations, force evaluations = 933 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.567 | 13.567 | 13.567 | 0.0 | 97.45 Neigh | 0.060987 | 0.060987 | 0.060987 | 0.0 | 0.44 Comm | 0.078043 | 0.078043 | 0.078043 | 0.0 | 0.56 Output | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.00 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.01 Other | | 0.2152 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136953 ave 136953 max 136953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136953 Ave neighs/atom = 1180.63 Neighbor list builds = 33 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 : 1408429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408429 -13.770023 -13.770023 -9.1604325 2.6270737 -1.9607211 -28.14765 -13.770023 0 1408500 -13.770472 -13.770472 -0.43927706 -0.10936451 -0.90492918 -0.30353749 -13.770472 0 1408600 -13.770479 -13.770479 0.24698175 -0.045316743 0.45927112 0.32699086 -13.770479 0 1408700 -13.770481 -13.770481 0.10287923 0.38026457 0.031605572 -0.10323246 -13.770481 0 1408800 -13.770483 -13.770483 0.0076637538 0.0082381686 -0.024124492 0.038877585 -13.770483 0 1408900 -13.770483 -13.770483 0.0052685443 0.0060069923 0.0054771348 0.0043215059 -13.770483 0 1409000 -13.770483 -13.770483 -6.7498963e-05 0.0012527371 0.0027566129 -0.0042118469 -13.770483 0 1409100 -13.770483 -13.770483 -0.00065538338 -0.00077931601 -0.00079733203 -0.0003895021 -13.770483 0 1409135 -13.770483 -13.770483 -1.4782941e-07 -1.6408308e-06 9.9094844e-07 2.0639417e-07 -13.770483 0 Loop time of 10.5913 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7700227601 -13.7704830175 -13.7704830175 Force two-norm initial, final = 0.0935681 1.45695e-07 Force max component initial, final = 0.0912448 3.0614e-08 Final line search alpha, max atom move = 0.5 1.5307e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.306 | 10.306 | 10.306 | 0.0 | 97.31 Neigh | 0.059294 | 0.059294 | 0.059294 | 0.0 | 0.56 Comm | 0.060311 | 0.060311 | 0.060311 | 0.0 | 0.57 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.01 Other | | 0.1648 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137067 ave 137067 max 137067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137067 Ave neighs/atom = 1181.61 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 : 1409135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409135 -13.776948 -13.776948 -10.405605 2.6807303 -2.244799 -31.652748 -13.776948 0 1409200 -13.777532 -13.777532 -0.07965793 -0.17019554 0.032460995 -0.10123924 -13.777532 0 1409300 -13.777542 -13.777542 -0.041180327 -0.048162502 -0.002326568 -0.073051912 -13.777542 0 1409400 -13.777542 -13.777542 0.090129512 0.050032774 0.21100379 0.0093519665 -13.777542 0 1409500 -13.777542 -13.777542 0.042579608 -0.026654973 0.070601171 0.083792625 -13.777542 0 1409600 -13.777542 -13.777542 -0.00670326 -0.0018595004 -0.0072758693 -0.01097441 -13.777542 0 1409700 -13.777542 -13.777542 -0.012133825 -0.015142102 -0.0039684088 -0.017290966 -13.777542 0 1409800 -13.777542 -13.777542 -0.0010872503 -0.00093784691 -0.0025913828 0.00026747869 -13.777542 0 1409900 -13.777542 -13.777542 -0.00093478683 -0.00071776577 -0.00060973721 -0.0014768575 -13.777542 0 1410000 -13.777542 -13.777542 -0.00027915888 0.00046549416 -0.00023255432 -0.0010704165 -13.777542 0 1410100 -13.777542 -13.777542 -0.00017256361 -0.0005497142 0.00092797895 -0.00089595559 -13.777542 0 1410145 -13.777542 -13.777542 0.00011016717 -0.00034004274 -0.00014223619 0.00081278044 -13.777542 0 Loop time of 15.091 on 1 procs for 1010 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7769476133 -13.7775421591 -13.7775421591 Force two-norm initial, final = 0.105147 3.44721e-06 Force max component initial, final = 0.102568 2.63383e-06 Final line search alpha, max atom move = 1 2.63383e-06 Iterations, force evaluations = 1010 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.723 | 14.723 | 14.723 | 0.0 | 97.56 Neigh | 0.048207 | 0.048207 | 0.048207 | 0.0 | 0.32 Comm | 0.084206 | 0.084206 | 0.084206 | 0.0 | 0.56 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.01 Other | | 0.2344 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137075 ave 137075 max 137075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137075 Ave neighs/atom = 1181.68 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 : 1410145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410145 -13.784612 -13.784612 -11.211242 2.6561684 -2.4153086 -33.874584 -13.784612 0 1410200 -13.785283 -13.785283 -0.78591568 -0.26525387 3.2237986 -5.3162918 -13.785283 0 1410300 -13.785307 -13.785307 -0.09273514 -0.087620491 -0.097751021 -0.092833908 -13.785307 0 1410400 -13.785307 -13.785307 -0.041986853 -0.046822162 0.016319332 -0.095457729 -13.785307 0 1410500 -13.785308 -13.785308 0.012980924 0.031174097 0.008262412 -0.00049373836 -13.785308 0 1410600 -13.785309 -13.785309 -0.010706858 -0.046303433 -0.0024889115 0.016671771 -13.785309 0 1410700 -13.785309 -13.785309 -0.0059523599 -0.014039633 -0.016682508 0.012865061 -13.785309 0 1410800 -13.785309 -13.785309 -0.010204279 -0.0036172352 -0.02969713 0.0027015285 -13.785309 0 1410900 -13.785309 -13.785309 -0.0024728323 -0.0073809289 0.0014202809 -0.0014578489 -13.785309 0 1411000 -13.785309 -13.785309 -0.0023380214 -0.0019397247 -0.00088842589 -0.0041859135 -13.785309 0 1411100 -13.785309 -13.785309 0.00038313955 0.000297239 0.0016578441 -0.00080566448 -13.785309 0 1411169 -13.785309 -13.785309 -0.00077086091 -0.0012963494 0.00092997372 -0.001946207 -13.785309 0 Loop time of 15.3552 on 1 procs for 1024 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7846122604 -13.7853088295 -13.7853088295 Force two-norm initial, final = 0.11248 8.22798e-06 Force max component initial, final = 0.109722 6.30416e-06 Final line search alpha, max atom move = 1 6.30416e-06 Iterations, force evaluations = 1024 2045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.93 | 14.93 | 14.93 | 0.0 | 97.23 Neigh | 0.098062 | 0.098062 | 0.098062 | 0.0 | 0.64 Comm | 0.088186 | 0.088186 | 0.088186 | 0.0 | 0.57 Output | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.00 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.01 Other | | 0.2377 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137078 ave 137078 max 137078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137078 Ave neighs/atom = 1181.71 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 : 1411169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411169 -13.792589 -13.792589 -11.430948 2.3149974 -2.4461784 -34.161663 -13.792589 0 1411200 -13.793233 -13.793233 -0.38005787 1.606018 -2.8894093 0.14321768 -13.793233 0 1411300 -13.793307 -13.793307 0.89398983 1.7019965 0.25406963 0.72590337 -13.793307 0 1411400 -13.79331 -13.79331 0.0056600911 -0.0074198088 0.030624552 -0.0062244703 -13.79331 0 1411500 -13.79331 -13.79331 0.022168962 0.0006059145 -0.032087265 0.097988238 -13.79331 0 1411600 -13.79331 -13.79331 0.0034952034 0.0033611115 0.0019303389 0.0051941598 -13.79331 0 1411700 -13.79331 -13.79331 -0.00013728861 -0.00034070237 -0.00021323322 0.00014206975 -13.79331 0 1411800 -13.79331 -13.79331 -0.00017446335 -0.00016819302 -0.00010971104 -0.00024548598 -13.79331 0 1411900 -13.79331 -13.79331 5.6141463e-06 -2.4183234e-05 -5.6390834e-05 9.7416507e-05 -13.79331 0 1412000 -13.79331 -13.79331 -9.3202962e-08 7.5065051e-08 3.964264e-08 -3.9431658e-07 -13.79331 0 1412100 -13.79331 -13.79331 -5.3584133e-08 9.70126e-08 -1.7731643e-07 -8.044857e-08 -13.79331 0 1412200 -13.79331 -13.79331 -4.0443107e-09 -1.8161512e-08 4.1808185e-10 5.6104977e-09 -13.79331 0 1412240 -13.79331 -13.79331 6.7969782e-10 9.6097341e-10 1.8724788e-10 8.9087215e-10 -13.79331 0 Loop time of 16.0737 on 1 procs for 1071 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7925894801 -13.793310199 -13.793310199 Force two-norm initial, final = 0.113353 1.0143e-11 Force max component initial, final = 0.110602 3.10948e-12 Final line search alpha, max atom move = 0.5 1.55474e-12 Iterations, force evaluations = 1071 2137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.626 | 15.626 | 15.626 | 0.0 | 97.21 Neigh | 0.1047 | 0.1047 | 0.1047 | 0.0 | 0.65 Comm | 0.092153 | 0.092153 | 0.092153 | 0.0 | 0.57 Output | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.00 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.01 Other | | 0.2494 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137206 ave 137206 max 137206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137206 Ave neighs/atom = 1182.81 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 : 1412240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412240 -13.800141 -13.800141 -10.614125 1.7195852 -2.1710175 -31.390941 -13.800141 0 1412300 -13.800735 -13.800735 -0.3432912 -0.42118261 -0.30756452 -0.30112648 -13.800735 0 1412400 -13.800752 -13.800752 0.17241962 0.10814551 0.17037177 0.2387416 -13.800752 0 1412500 -13.800753 -13.800753 0.36604428 0.4915198 0.4506055 0.15600755 -13.800753 0 1412600 -13.800754 -13.800754 0.30704056 -0.4613815 0.37377124 1.0087319 -13.800754 0 1412700 -13.800755 -13.800755 -0.00075725243 -0.0023187183 -0.0019241894 0.0019711505 -13.800755 0 1412800 -13.800755 -13.800755 -0.00096995203 -0.00053167682 -1.495375e-05 -0.0023632255 -13.800755 0 1412900 -13.800755 -13.800755 -1.0097045e-05 -1.7307411e-06 -2.3404666e-06 -2.6219928e-05 -13.800755 0 1412944 -13.800755 -13.800755 -3.6441258e-07 -8.2062117e-07 -8.6809588e-07 5.954793e-07 -13.800755 0 Loop time of 10.5657 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8001413313 -13.8007550461 -13.8007550461 Force two-norm initial, final = 0.104066 8.13761e-09 Force max component initial, final = 0.101587 2.80839e-09 Final line search alpha, max atom move = 0.5 1.40419e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.284 | 10.284 | 10.284 | 0.0 | 97.34 Neigh | 0.059098 | 0.059098 | 0.059098 | 0.0 | 0.56 Comm | 0.059884 | 0.059884 | 0.059884 | 0.0 | 0.57 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.01 Other | | 0.1614 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137310 ave 137310 max 137310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137310 Ave neighs/atom = 1183.71 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412944 -13.806163 -13.806163 -8.2949106 0.94528501 -1.493222 -24.336795 -13.806163 0 1413000 -13.806514 -13.806514 0.8776921 -0.059461443 0.29285583 2.3996819 -13.806514 0 1413100 -13.80653 -13.80653 0.13987628 0.1098236 0.14750153 0.16230371 -13.80653 0 1413200 -13.80653 -13.80653 -0.052169332 -0.088360157 -0.045623526 -0.022524312 -13.80653 0 1413300 -13.806531 -13.806531 0.013740684 -0.04545448 0.057276844 0.029399687 -13.806531 0 1413400 -13.806531 -13.806531 0.00011158116 0.00053241315 -0.00066191702 0.00046424736 -13.806531 0 1413500 -13.806531 -13.806531 6.9120476e-05 0.00012567192 -0.00047268936 0.00055437887 -13.806531 0 1413600 -13.806531 -13.806531 3.9109195e-07 -1.0260531e-05 6.7624831e-07 1.0757559e-05 -13.806531 0 1413649 -13.806531 -13.806531 4.7609187e-08 -1.9119089e-07 9.5762626e-08 2.3825582e-07 -13.806531 0 Loop time of 10.5715 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8061627443 -13.8065307339 -13.8065307339 Force two-norm initial, final = 0.0805949 2.06783e-09 Force max component initial, final = 0.0787271 7.70787e-10 Final line search alpha, max atom move = 0.5 3.85394e-10 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.293 | 10.293 | 10.293 | 0.0 | 97.37 Neigh | 0.055075 | 0.055075 | 0.055075 | 0.0 | 0.52 Comm | 0.059236 | 0.059236 | 0.059236 | 0.0 | 0.56 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.00 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.01 Other | | 0.1628 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137310 ave 137310 max 137310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137310 Ave neighs/atom = 1183.71 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 : 1413649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413649 -13.80937 -13.80937 -4.3489951 -0.096154376 -0.35750723 -12.593324 -13.80937 0 1413700 -13.809463 -13.809463 0.10095253 0.86085279 0.43751046 -0.99550567 -13.809463 0 1413800 -13.809466 -13.809466 0.0014797886 0.003254149 0.01987465 -0.018689433 -13.809466 0 1413900 -13.809466 -13.809466 0.00092275497 0.0049592784 0.0025963596 -0.0047873732 -13.809466 0 1414000 -13.809466 -13.809466 0.005055147 0.0059647132 0.0017841772 0.0074165506 -13.809466 0 1414100 -13.809466 -13.809466 0.0010993669 0.0014847101 0.0016386941 0.00017469655 -13.809466 0 1414200 -13.809466 -13.809466 2.5297374e-06 9.2410204e-05 -0.00012642712 4.1606132e-05 -13.809466 0 1414300 -13.809466 -13.809466 -3.0295499e-06 -1.6124531e-06 -1.8734277e-06 -5.6027688e-06 -13.809466 0 1414355 -13.809466 -13.809466 -5.6161876e-10 -6.8771771e-09 4.0521933e-09 1.1401276e-09 -13.809466 0 Loop time of 10.5685 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8093697634 -13.8094655656 -13.8094655656 Force two-norm initial, final = 0.0416178 3.48027e-10 Force max component initial, final = 0.0407262 9.80334e-11 Final line search alpha, max atom move = 0.5 4.90167e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.322 | 10.322 | 10.322 | 0.0 | 97.67 Neigh | 0.025656 | 0.025656 | 0.025656 | 0.0 | 0.24 Comm | 0.057267 | 0.057267 | 0.057267 | 0.0 | 0.54 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.01 Other | | 0.1626 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137350 ave 137350 max 137350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137350 Ave neighs/atom = 1184.05 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 : 1414355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414355 -13.808871 -13.808871 0.86755435 -1.1734678 1.0917419 2.684389 -13.808871 0 1414400 -13.808875 -13.808875 -0.048366438 -0.079477346 -0.052231348 -0.01339062 -13.808875 0 1414500 -13.808875 -13.808875 0.011410231 0.0059819843 0.02291101 0.0053376979 -13.808875 0 1414600 -13.808875 -13.808875 -0.0019043082 -0.00048847896 -0.0011882585 -0.0040361873 -13.808875 0 1414700 -13.808875 -13.808875 0.0014232501 0.0029528163 -0.00045684843 0.0017737825 -13.808875 0 1414800 -13.808875 -13.808875 -0.0016190877 -0.0016024665 9.5535799e-05 -0.0033503325 -13.808875 0 1414900 -13.808875 -13.808875 2.9709586e-05 3.8922278e-05 2.5201781e-05 2.5004698e-05 -13.808875 0 1415000 -13.808875 -13.808875 -6.4161174e-06 -9.7491727e-06 -7.1160874e-06 -2.3830921e-06 -13.808875 0 1415071 -13.808875 -13.808875 4.7627404e-08 1.3023685e-08 -7.8867994e-09 1.3774533e-07 -13.808875 0 Loop time of 10.665 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8088709224 -13.8088752225 -13.8088752225 Force two-norm initial, final = 0.0102706 1.01939e-09 Force max component initial, final = 0.0086799 4.45391e-10 Final line search alpha, max atom move = 0.5 2.22696e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.435 | 10.435 | 10.435 | 0.0 | 97.85 Neigh | 0.0074563 | 0.0074563 | 0.0074563 | 0.0 | 0.07 Comm | 0.057368 | 0.057368 | 0.057368 | 0.0 | 0.54 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.00 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.01 Other | | 0.164 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137358 ave 137358 max 137358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137358 Ave neighs/atom = 1184.12 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415071 -13.804813 -13.804813 6.091378 -2.2435549 2.5046053 18.013084 -13.804813 0 1415100 -13.804975 -13.804975 -0.10200276 0.044086698 -0.29885318 -0.051241794 -13.804975 0 1415200 -13.804991 -13.804991 0.078941031 0.06422042 0.0012033114 0.17139936 -13.804991 0 1415300 -13.804992 -13.804992 -0.064136361 0.043339626 -0.12338172 -0.11236699 -13.804992 0 1415400 -13.804992 -13.804992 -0.0068329218 0.057283889 -0.0030311881 -0.074751466 -13.804992 0 1415500 -13.804993 -13.804993 -0.008546329 -0.0083018211 -0.0074156992 -0.0099214666 -13.804993 0 1415600 -13.804993 -13.804993 -0.0013359988 -0.0048207409 0.00029491235 0.00051783221 -13.804993 0 1415700 -13.804993 -13.804993 -0.00069125507 -0.0022230594 0.00082874407 -0.00067944988 -13.804993 0 1415800 -13.804993 -13.804993 0.0043794227 0.0029361644 0.012141112 -0.001939008 -13.804993 0 1415900 -13.804993 -13.804993 -0.00025999587 -0.0010169066 -3.5387319e-05 0.00027230633 -13.804993 0 1416000 -13.804993 -13.804993 -1.0753942e-10 4.4118716e-07 5.6708779e-07 -1.0085976e-06 -13.804993 0 1416100 -13.804993 -13.804993 2.4721268e-08 2.6254543e-08 1.309444e-10 4.7778315e-08 -13.804993 0 1416200 -13.804993 -13.804993 9.6440289e-09 1.8833931e-08 6.227174e-09 3.8709817e-09 -13.804993 0 1416300 -13.804993 -13.804993 -6.5625779e-11 8.1665998e-12 -3.599128e-10 1.5486886e-10 -13.804993 0 1416336 -13.804993 -13.804993 -2.3841408e-11 7.8057373e-11 -9.7629739e-11 -5.1951858e-11 -13.804993 0 Loop time of 18.946 on 1 procs for 1265 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8048134359 -13.8049930201 -13.8049930201 Force two-norm initial, final = 0.0604956 6.57179e-13 Force max component initial, final = 0.0582465 3.15734e-13 Final line search alpha, max atom move = 1 3.15734e-13 Iterations, force evaluations = 1265 2528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.52 | 18.52 | 18.52 | 0.0 | 97.75 Neigh | 0.026277 | 0.026277 | 0.026277 | 0.0 | 0.14 Comm | 0.10326 | 0.10326 | 0.10326 | 0.0 | 0.55 Output | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.00 Modify | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.01 Other | | 0.295 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137246 ave 137246 max 137246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137246 Ave neighs/atom = 1183.16 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 : 1416336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416336 -13.798346 -13.798346 10.114703 -3.0270114 3.5572491 29.813871 -13.798346 0 1416400 -13.798802 -13.798802 -0.84464301 -0.17367264 -1.0019026 -1.3583538 -13.798802 0 1416500 -13.798807 -13.798807 0.11787477 -0.068883644 0.26838535 0.1541226 -13.798807 0 1416600 -13.798808 -13.798808 0.0018300927 0.12785882 0.21179523 -0.33416378 -13.798808 0 1416700 -13.798811 -13.798811 0.73232005 0.8277251 0.005879915 1.3633551 -13.798811 0 1416800 -13.798811 -13.798811 0.00011757096 0.0055031997 0.012647188 -0.017797674 -13.798811 0 1416900 -13.798811 -13.798811 -0.0003747672 -0.00020395556 -6.6365016e-05 -0.00085398104 -13.798811 0 1417000 -13.798811 -13.798811 -0.00039948183 -0.00039002078 -0.00044616585 -0.00036225884 -13.798811 0 1417042 -13.798811 -13.798811 1.3482972e-08 -4.6428865e-07 4.4373683e-07 6.1000728e-08 -13.798811 0 Loop time of 10.6137 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7983455409 -13.7988112658 -13.7988112658 Force two-norm initial, final = 0.0996345 2.20355e-08 Force max component initial, final = 0.0964237 5.42484e-09 Final line search alpha, max atom move = 0.5 2.71242e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.329 | 10.329 | 10.329 | 0.0 | 97.32 Neigh | 0.059165 | 0.059165 | 0.059165 | 0.0 | 0.56 Comm | 0.060335 | 0.060335 | 0.060335 | 0.0 | 0.57 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.01 Other | | 0.1645 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137278 ave 137278 max 137278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137278 Ave neighs/atom = 1183.43 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 : 1417042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417042 -13.790854 -13.790854 12.195939 -3.6037313 3.9718337 36.219714 -13.790854 0 1417100 -13.791497 -13.791497 -0.5925912 1.9295884 -2.826939 -0.88042293 -13.791497 0 1417200 -13.791515 -13.791515 -0.15041227 -0.11613113 -0.18490308 -0.15020261 -13.791515 0 1417300 -13.791515 -13.791515 0.039356925 0.058417436 0.1343114 -0.074658061 -13.791515 0 1417400 -13.791516 -13.791516 -0.001282666 -0.66984186 0.32428446 0.34170941 -13.791516 0 1417500 -13.791516 -13.791516 0.0058524495 0.01050502 -0.0019350051 0.008987334 -13.791516 0 1417600 -13.791516 -13.791516 -0.015692599 -0.020139965 -0.011420215 -0.015517617 -13.791516 0 1417700 -13.791516 -13.791516 0.00071180648 0.00065258653 0.00076562938 0.00071720352 -13.791516 0 1417772 -13.791516 -13.791516 6.1843389e-06 3.8899943e-05 -1.9128221e-05 -1.2187055e-06 -13.791516 0 Loop time of 10.9479 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.7908535358 -13.7915162338 -13.7915162338 Force two-norm initial, final = 0.120887 1.94066e-07 Force max component initial, final = 0.117179 1.25917e-07 Final line search alpha, max atom move = 0.5 6.29586e-08 Iterations, force evaluations = 730 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.662 | 10.662 | 10.662 | 0.0 | 97.39 Neigh | 0.053438 | 0.053438 | 0.053438 | 0.0 | 0.49 Comm | 0.061631 | 0.061631 | 0.061631 | 0.0 | 0.56 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.01 Other | | 0.1696 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137203 ave 137203 max 137203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137203 Ave neighs/atom = 1182.78 Neighbor list builds = 29 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 : 1417772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417772 -13.783368 -13.783368 12.601597 -3.8798263 3.9083331 37.776284 -13.783368 0 1417800 -13.784003 -13.784003 0.78726228 0.82483681 0.72385815 0.81309188 -13.784003 0 1417900 -13.784071 -13.784071 0.33181156 0.093737447 0.24380278 0.65789445 -13.784071 0 1418000 -13.784073 -13.784073 0.046902163 0.078455017 0.075776612 -0.013525141 -13.784073 0 1418100 -13.784073 -13.784073 -0.0065806167 -0.015901414 -0.001136531 -0.0027039054 -13.784073 0 1418200 -13.784073 -13.784073 -0.015153061 -0.010656815 -0.020974219 -0.013828151 -13.784073 0 1418300 -13.784073 -13.784073 0.00038941449 0.00059429708 0.00056052682 1.3419561e-05 -13.784073 0 1418400 -13.784073 -13.784073 -2.0712395e-06 -1.7580468e-05 -2.5424024e-06 1.3909151e-05 -13.784073 0 1418478 -13.784073 -13.784073 -2.7045891e-08 7.6832067e-08 -1.4899087e-07 -8.9788722e-09 -13.784073 0 Loop time of 10.5886 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7833681695 -13.784072755 -13.784072755 Force two-norm initial, final = 0.126036 1.86701e-08 Force max component initial, final = 0.122262 3.87237e-09 Final line search alpha, max atom move = 0.5 1.93619e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.305 | 10.305 | 10.305 | 0.0 | 97.32 Neigh | 0.059135 | 0.059135 | 0.059135 | 0.0 | 0.56 Comm | 0.060138 | 0.060138 | 0.060138 | 0.0 | 0.57 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.01 Other | | 0.1638 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137172 ave 137172 max 137172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137172 Ave neighs/atom = 1182.52 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 : 1418478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418478 -13.776478 -13.776478 11.875458 -3.820901 3.5709376 35.876338 -13.776478 0 1418500 -13.777039 -13.777039 -7.4594109 -8.0713496 -11.17022 -3.1366626 -13.777039 0 1418600 -13.777107 -13.777107 0.008051516 -0.051460701 -0.012978284 0.088593533 -13.777107 0 1418700 -13.777107 -13.777107 -0.00024325537 0.0016646341 0.0002488839 -0.0026432841 -13.777107 0 1418800 -13.777107 -13.777107 0.0011759421 0.00019914141 0.0018062003 0.0015224846 -13.777107 0 1418900 -13.777107 -13.777107 -0.00045410626 -0.00032660785 -0.00054712195 -0.00048858898 -13.777107 0 1419000 -13.777107 -13.777107 4.5778721e-06 9.0017785e-06 1.2210019e-05 -7.4781814e-06 -13.777107 0 1419042 -13.777107 -13.777107 -4.3819116e-07 -1.4458992e-06 4.0379112e-07 -2.7246544e-07 -13.777107 0 Loop time of 8.43455 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7764777218 -13.7771069364 -13.7771069364 Force two-norm initial, final = 0.119697 4.94973e-09 Force max component initial, final = 0.116161 4.68389e-09 Final line search alpha, max atom move = 1 4.68389e-09 Iterations, force evaluations = 564 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2254 | 8.2254 | 8.2254 | 0.0 | 97.52 Neigh | 0.030171 | 0.030171 | 0.030171 | 0.0 | 0.36 Comm | 0.047431 | 0.047431 | 0.047431 | 0.0 | 0.56 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.00 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.01 Other | | 0.1308 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137108 ave 137108 max 137108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137108 Ave neighs/atom = 1181.97 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 : 1419042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419042 -13.770475 -13.770475 10.524792 -3.5202787 3.0878134 32.006842 -13.770475 0 1419100 -13.770952 -13.770952 0.244316 1.0325373 1.0086339 -1.3082232 -13.770952 0 1419200 -13.770972 -13.770972 -0.014070493 -0.015929493 -0.0089492973 -0.01733269 -13.770972 0 1419300 -13.770973 -13.770973 -0.095658309 -0.061766128 -0.15673196 -0.068476835 -13.770973 0 1419400 -13.770973 -13.770973 -0.00088768421 -0.004199323 0.0052858667 -0.0037495963 -13.770973 0 1419500 -13.770973 -13.770973 0.0055136456 0.00084420669 -0.0033841408 0.019080871 -13.770973 0 1419600 -13.770973 -13.770973 0.020426855 0.026689493 0.022212966 0.012378106 -13.770973 0 1419700 -13.770973 -13.770973 0.00087981877 0.015225477 0.0078013702 -0.020387391 -13.770973 0 1419800 -13.770973 -13.770973 -0.01743167 -0.01774587 -0.026455391 -0.0080937478 -13.770973 0 1419900 -13.770973 -13.770973 -0.00040697391 0.0011154793 -0.0013640871 -0.00097231393 -13.770973 0 1420000 -13.770973 -13.770973 0.00013669815 0.00010727001 0.00023390525 6.8919202e-05 -13.770973 0 1420099 -13.770973 -13.770973 -9.7293735e-09 -1.0654512e-08 -8.1027782e-09 -1.043083e-08 -13.770973 0 Loop time of 15.796 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7704750429 -13.7709726757 -13.7709726757 Force two-norm initial, final = 0.106784 3.38746e-09 Force max component initial, final = 0.103674 7.54514e-10 Final line search alpha, max atom move = 0.5 3.77257e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.42 | 15.42 | 15.42 | 0.0 | 97.62 Neigh | 0.044047 | 0.044047 | 0.044047 | 0.0 | 0.28 Comm | 0.086173 | 0.086173 | 0.086173 | 0.0 | 0.55 Output | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.00 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.01 Other | | 0.2443 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137084 ave 137084 max 137084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137084 Ave neighs/atom = 1181.76 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 : 1420099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420099 -13.765486 -13.765486 8.8059299 -3.0249544 2.5310586 26.911685 -13.765486 0 1420100 -13.765505 -13.765505 -5.2830627 -7.2098994 -5.5336937 -3.105595 -13.765505 0 1420200 -13.765835 -13.765835 0.20070714 0.11440197 0.601852 -0.11413255 -13.765835 0 1420300 -13.76584 -13.76584 -0.073132523 -0.17614994 0.043273495 -0.086521127 -13.76584 0 1420400 -13.76584 -13.76584 -0.057577924 -0.10394161 -0.062592036 -0.0062001253 -13.76584 0 1420500 -13.76584 -13.76584 -0.00037362369 0.010546717 0.0015890931 -0.013256681 -13.76584 0 1420600 -13.76584 -13.76584 -0.013126184 0.0031320207 -0.018004361 -0.024506213 -13.76584 0 1420700 -13.76584 -13.76584 0.0013789096 -0.0022938685 0.0014950671 0.0049355303 -13.76584 0 1420800 -13.76584 -13.76584 9.4341356e-05 0.00067557087 0.00037408832 -0.00076663512 -13.76584 0 1420805 -13.76584 -13.76584 8.5539176e-07 2.8333905e-06 -1.8337398e-06 1.5665247e-06 -13.76584 0 Loop time of 10.5379 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7654864529 -13.765840328 -13.765840328 Force two-norm initial, final = 0.0897921 6.00276e-07 Force max component initial, final = 0.0872023 1.27496e-07 Final line search alpha, max atom move = 0.5 6.3748e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.272 | 10.272 | 10.272 | 0.0 | 97.47 Neigh | 0.044281 | 0.044281 | 0.044281 | 0.0 | 0.42 Comm | 0.058577 | 0.058577 | 0.058577 | 0.0 | 0.56 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.01 Other | | 0.1624 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137045 ave 137045 max 137045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137045 Ave neighs/atom = 1181.42 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 : 1420805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420805 -13.761556 -13.761556 6.9219714 -2.5270268 1.9447706 21.34817 -13.761556 0 1420900 -13.761779 -13.761779 -0.29250061 -1.2246965 0.025422959 0.32177176 -13.761779 0 1421000 -13.76178 -13.76178 0.10351237 0.12938437 0.12393464 0.057218101 -13.76178 0 1421100 -13.761781 -13.761781 0.002552696 0.0033914306 0.0063501052 -0.0020834478 -13.761781 0 1421200 -13.761781 -13.761781 -5.8844661e-05 -0.00024703271 8.6020058e-05 -1.5521333e-05 -13.761781 0 1421300 -13.761781 -13.761781 3.775555e-05 5.1182054e-05 2.4381159e-05 3.7703438e-05 -13.761781 0 1421400 -13.761781 -13.761781 -4.0579906e-06 4.9983186e-06 -9.3287598e-06 -7.8435307e-06 -13.761781 0 1421500 -13.761781 -13.761781 -1.0640902e-05 -2.354293e-05 4.2778155e-07 -8.8075574e-06 -13.761781 0 1421511 -13.761781 -13.761781 -1.6852674e-09 3.6079817e-09 -9.2629711e-09 5.9918727e-10 -13.761781 0 Loop time of 10.5237 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7615561933 -13.7617805239 -13.7617805239 Force two-norm initial, final = 0.0712562 2.79779e-09 Force max component initial, final = 0.0691967 5.16547e-10 Final line search alpha, max atom move = 0.5 2.58274e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.258 | 10.258 | 10.258 | 0.0 | 97.48 Neigh | 0.043717 | 0.043717 | 0.043717 | 0.0 | 0.42 Comm | 0.058321 | 0.058321 | 0.058321 | 0.0 | 0.55 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.00 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.01 Other | | 0.1624 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136941 ave 136941 max 136941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136941 Ave neighs/atom = 1180.53 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 : 1421511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421511 -13.758689 -13.758689 5.0219352 -1.8636391 1.3797589 15.549686 -13.758689 0 1421600 -13.75881 -13.75881 -0.06717809 -0.020194834 0.0097667462 -0.19110618 -13.75881 0 1421700 -13.75881 -13.75881 0.013067672 -0.037942357 -0.003441182 0.080586554 -13.75881 0 1421800 -13.75881 -13.75881 0.072676361 0.06776095 0.092311171 0.057956962 -13.75881 0 1421900 -13.75881 -13.75881 -0.024691585 0.0020616474 -0.041426727 -0.034709675 -13.75881 0 1422000 -13.75881 -13.75881 0.00065348016 0.00023724575 0.00043763387 0.0012855608 -13.75881 0 1422100 -13.75881 -13.75881 -7.4989887e-05 -0.00013717119 6.583714e-05 -0.00015363561 -13.75881 0 1422200 -13.75881 -13.75881 4.5333266e-07 6.0571288e-07 -4.6429869e-08 8.0071497e-07 -13.75881 0 1422216 -13.75881 -13.75881 3.4156345e-09 4.4377036e-08 4.4760416e-09 -3.8606174e-08 -13.75881 0 Loop time of 10.5107 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7586889937 -13.758809963 -13.758809963 Force two-norm initial, final = 0.0519063 2.5177e-10 Force max component initial, final = 0.0504148 1.43909e-10 Final line search alpha, max atom move = 0.5 7.19543e-11 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.273 | 10.273 | 10.273 | 0.0 | 97.74 Neigh | 0.014837 | 0.014837 | 0.014837 | 0.0 | 0.14 Comm | 0.058122 | 0.058122 | 0.058122 | 0.0 | 0.55 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.01 Other | | 0.1635 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136933 ave 136933 max 136933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136933 Ave neighs/atom = 1180.46 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 : 1422216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422216 -13.756877 -13.756877 3.1663171 -1.1948315 0.87439624 9.8193866 -13.756877 0 1422300 -13.756925 -13.756925 0.11122036 0.086107887 0.15353803 0.09401517 -13.756925 0 1422400 -13.756925 -13.756925 0.050299283 0.034302901 0.084900981 0.031693967 -13.756925 0 1422500 -13.756926 -13.756926 0.016340248 0.0085705399 0.0068444187 0.033605784 -13.756926 0 1422600 -13.756926 -13.756926 0.072404174 0.014227068 0.050556802 0.15242865 -13.756926 0 1422700 -13.756926 -13.756926 0.0096892386 -0.024047503 0.025710887 0.027404332 -13.756926 0 1422800 -13.756926 -13.756926 0.00054705817 0.00051367059 0.0010588024 6.8701559e-05 -13.756926 0 1422900 -13.756926 -13.756926 0.00076877726 0.0027925789 0.00068737276 -0.0011736198 -13.756926 0 1423000 -13.756926 -13.756926 -1.7202725e-05 5.8237904e-05 -2.8733324e-05 -8.1112755e-05 -13.756926 0 1423100 -13.756926 -13.756926 -2.199352e-07 -8.6044323e-07 5.0915201e-07 -3.0851439e-07 -13.756926 0 1423200 -13.756926 -13.756926 -1.3608678e-09 2.5142816e-09 -4.987179e-09 -1.609706e-09 -13.756926 0 1423300 -13.756926 -13.756926 -4.3855052e-10 -1.6791172e-09 8.4835905e-10 -4.8489345e-10 -13.756926 0 1423324 -13.756926 -13.756926 -7.6511864e-10 -1.3660579e-10 -1.4024335e-09 -7.5631665e-10 -13.756926 0 Loop time of 16.5415 on 1 procs for 1108 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7568770785 -13.7569259354 -13.7569259354 Force two-norm initial, final = 0.0327859 5.19525e-12 Force max component initial, final = 0.0318422 4.54831e-12 Final line search alpha, max atom move = 1 4.54831e-12 Iterations, force evaluations = 1108 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.168 | 16.168 | 16.168 | 0.0 | 97.74 Neigh | 0.022345 | 0.022345 | 0.022345 | 0.0 | 0.14 Comm | 0.090953 | 0.090953 | 0.090953 | 0.0 | 0.55 Output | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.00 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.01 Other | | 0.2584 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136941 ave 136941 max 136941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136941 Ave neighs/atom = 1180.53 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 : 1423324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423324 -13.756109 -13.756109 1.3389154 -0.52213027 0.37756021 4.1613162 -13.756109 0 1423400 -13.756118 -13.756118 -0.19851919 -0.15759394 -0.4525747 0.014611074 -13.756118 0 1423500 -13.756118 -13.756118 -0.026750082 -0.02080022 -0.076021908 0.016571882 -13.756118 0 1423600 -13.756118 -13.756118 -0.0060311534 -0.0028736779 0.00022173932 -0.015441522 -13.756118 0 1423700 -13.756118 -13.756118 -0.021504836 -0.026281175 -0.030976225 -0.0072571072 -13.756118 0 1423800 -13.756118 -13.756118 0.00056485036 0.00039083315 0.00027786704 0.0010258509 -13.756118 0 1423823 -13.756118 -13.756118 0.0021210961 0.0018282927 0.0020978228 0.0024371728 -13.756118 0 Loop time of 7.43934 on 1 procs for 499 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7561090125 -13.7561179646 -13.7561179646 Force two-norm initial, final = 0.0139039 1.20159e-05 Force max component initial, final = 0.0134959 7.90421e-06 Final line search alpha, max atom move = 1 7.90421e-06 Iterations, force evaluations = 499 997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2743 | 7.2743 | 7.2743 | 0.0 | 97.78 Neigh | 0.0075209 | 0.0075209 | 0.0075209 | 0.0 | 0.10 Comm | 0.040919 | 0.040919 | 0.040919 | 0.0 | 0.55 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.01 Other | | 0.116 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136923 ave 136923 max 136923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136923 Ave neighs/atom = 1180.37 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423823 -13.756381 -13.756381 -0.39183843 0.2444723 -0.087939632 -1.332048 -13.756381 0 1423900 -13.756382 -13.756382 -0.10066287 -0.059489627 -0.16198281 -0.080516176 -13.756382 0 1424000 -13.756382 -13.756382 -0.0010495154 0.00036359181 -0.0021288265 -0.0013833115 -13.756382 0 1424100 -13.756382 -13.756382 -1.3995051e-05 -2.8446362e-05 1.5425118e-05 -2.8963907e-05 -13.756382 0 1424200 -13.756382 -13.756382 -6.6229337e-06 -7.7266484e-06 -6.3097156e-06 -5.8324372e-06 -13.756382 0 1424300 -13.756382 -13.756382 -1.1152269e-06 -1.8223858e-06 -3.0524837e-06 1.5291886e-06 -13.756382 0 1424400 -13.756382 -13.756382 1.6166126e-09 5.6541542e-10 -1.4597477e-09 5.7441701e-09 -13.756382 0 1424500 -13.756382 -13.756382 1.0718003e-09 1.9208927e-10 5.6986635e-10 2.4534453e-09 -13.756382 0 1424534 -13.756382 -13.756382 -2.7576006e-10 -5.446086e-10 3.4780505e-11 -3.1745208e-10 -13.756382 0 Loop time of 10.5952 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7563813212 -13.7563822567 -13.7563822567 Force two-norm initial, final = 0.00448055 2.6025e-12 Force max component initial, final = 0.00432031 1.76633e-12 Final line search alpha, max atom move = 0.5 8.83164e-13 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.371 | 10.371 | 10.371 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057746 | 0.057746 | 0.057746 | 0.0 | 0.55 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.01 Other | | 0.1654 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136899 ave 136899 max 136899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136899 Ave neighs/atom = 1180.16 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424534 -13.757697 -13.757697 -2.1582669 0.82830116 -0.5715295 -6.7315723 -13.757697 0 1424600 -13.757721 -13.757721 -0.24022177 0.027303402 -0.51704575 -0.23092296 -13.757721 0 1424700 -13.757721 -13.757721 0.016510651 0.014879539 -0.030551534 0.065203948 -13.757721 0 1424800 -13.757721 -13.757721 4.590201e-05 1.8118866e-05 0.00019293658 -7.3349416e-05 -13.757721 0 1424894 -13.757721 -13.757721 -2.5039027e-08 4.3762561e-06 -8.7923707e-06 4.3409975e-06 -13.757721 0 Loop time of 5.36213 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7576969901 -13.757721043 -13.757721043 Force two-norm initial, final = 0.0224694 1.01951e-07 Force max component initial, final = 0.0218326 2.85141e-08 Final line search alpha, max atom move = 0.5 1.4257e-08 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2374 | 5.2374 | 5.2374 | 0.0 | 97.67 Neigh | 0.011134 | 0.011134 | 0.011134 | 0.0 | 0.21 Comm | 0.029655 | 0.029655 | 0.029655 | 0.0 | 0.55 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.01 Other | | 0.08346 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136811 ave 136811 max 136811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136811 Ave neighs/atom = 1179.41 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 : 1424894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424894 -13.760065 -13.760065 -3.803136 1.4773271 -1.0319875 -11.854748 -13.760065 0 1424900 -13.760116 -13.760116 0.46211258 0.44720357 0.64789101 0.29124317 -13.760116 0 1425000 -13.760137 -13.760137 -0.29892243 -0.10509536 -0.099738082 -0.69193385 -13.760137 0 1425100 -13.76014 -13.76014 0.33869026 0.26042842 0.2143479 0.54129446 -13.76014 0 1425200 -13.76014 -13.76014 -0.0032307789 -0.033093893 0.1741975 -0.15079594 -13.76014 0 1425300 -13.760141 -13.760141 -0.01727737 -0.022084545 -0.022540387 -0.0072071784 -13.760141 0 1425400 -13.760141 -13.760141 -0.0023474547 -0.0022253765 -0.0021874693 -0.0026295183 -13.760141 0 1425500 -13.760141 -13.760141 -0.0020856076 -0.00056759607 -0.0015311121 -0.0041581147 -13.760141 0 1425600 -13.760141 -13.760141 -3.5644231e-05 -2.7801519e-05 -4.0786912e-05 -3.8344261e-05 -13.760141 0 1425700 -13.760141 -13.760141 -7.3830725e-05 -6.839249e-05 -8.7232842e-05 -6.5866842e-05 -13.760141 0 1425800 -13.760141 -13.760141 -6.435598e-08 -7.6121393e-08 -5.5714989e-08 -6.1231558e-08 -13.760141 0 1425900 -13.760141 -13.760141 -4.7128215e-10 -3.3857197e-10 -5.4545482e-10 -5.2981967e-10 -13.760141 0 1425979 -13.760141 -13.760141 1.0998862e-11 8.6676234e-12 4.2475379e-12 2.0081426e-11 -13.760141 0 Loop time of 17.6177 on 1 procs for 1085 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7600645222 -13.7601414861 -13.7601414861 Force two-norm initial, final = 0.0395944 1.1393e-13 Force max component initial, final = 0.0384452 6.51248e-14 Final line search alpha, max atom move = 1 6.51248e-14 Iterations, force evaluations = 1085 2169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.231 | 17.231 | 17.231 | 0.0 | 97.81 Neigh | 0.018081 | 0.018081 | 0.018081 | 0.0 | 0.10 Comm | 0.098889 | 0.098889 | 0.098889 | 0.0 | 0.56 Output | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.00 Modify | 0.0014293 | 0.0014293 | 0.0014293 | 0.0 | 0.01 Other | | 0.2676 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136883 ave 136883 max 136883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136883 Ave neighs/atom = 1180.03 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 : 1425979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425979 -13.763492 -13.763492 -5.4774873 1.9947147 -1.5159576 -16.911219 -13.763492 0 1426000 -13.763632 -13.763632 1.8584699 1.694385 1.2242469 2.6567779 -13.763632 0 1426100 -13.763646 -13.763646 0.2010599 -0.071401142 -0.12006453 0.79464536 -13.763646 0 1426200 -13.76365 -13.76365 0.043420087 -0.1670754 0.12609758 0.17123808 -13.76365 0 1426300 -13.76365 -13.76365 -0.015982841 -0.16721814 0.2314946 -0.11222498 -13.76365 0 1426400 -13.763651 -13.763651 -0.042745394 0.010657702 -0.13315083 -0.0057430585 -13.763651 0 1426500 -13.763651 -13.763651 0.0056159144 0.00090713992 0.0052617054 0.010678898 -13.763651 0 1426600 -13.763651 -13.763651 0.0031079056 0.016078378 -0.0043260563 -0.0024286046 -13.763651 0 1426700 -13.763651 -13.763651 0.00059282408 0.0021558872 0.00025340724 -0.00063082221 -13.763651 0 1426731 -13.763651 -13.763651 0.00052701562 0.0012692168 0.00027158899 4.0241066e-05 -13.763651 0 Loop time of 11.5171 on 1 procs for 752 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7634920976 -13.7636506483 -13.7636506483 Force two-norm initial, final = 0.056441 4.22159e-06 Force max component initial, final = 0.054835 4.11443e-06 Final line search alpha, max atom move = 1 4.11443e-06 Iterations, force evaluations = 752 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.243 | 11.243 | 11.243 | 0.0 | 97.62 Neigh | 0.030118 | 0.030118 | 0.030118 | 0.0 | 0.26 Comm | 0.065296 | 0.065296 | 0.065296 | 0.0 | 0.57 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.01 Other | | 0.1771 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136883 ave 136883 max 136883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136883 Ave neighs/atom = 1180.03 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 : 1426731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426731 -13.76798 -13.76798 -7.0228307 2.4977874 -1.9869281 -21.579351 -13.76798 0 1426800 -13.76823 -13.76823 0.27109527 0.97817385 0.15502198 -0.31991002 -13.76823 0 1426900 -13.768238 -13.768238 0.26815397 0.36223158 -0.14103128 0.5832616 -13.768238 0 1427000 -13.768241 -13.768241 -0.0032027921 -0.14592295 0.29375319 -0.15743861 -13.768241 0 1427100 -13.768244 -13.768244 -0.27419688 -0.7066995 -0.7171527 0.60126156 -13.768244 0 1427200 -13.768244 -13.768244 0.00087078244 -0.0010893528 -0.015030201 0.018731901 -13.768244 0 1427300 -13.768244 -13.768244 0.025188238 0.015889088 0.046712943 0.012962682 -13.768244 0 1427400 -13.768244 -13.768244 -0.00017045921 0.0038240082 -0.0052356938 0.00090030793 -13.768244 0 1427500 -13.768244 -13.768244 -0.00052979244 -5.2603297e-05 -0.00032864387 -0.0012081301 -13.768244 0 1427600 -13.768244 -13.768244 -0.00094154364 -0.00064342505 -0.00085202636 -0.0013291795 -13.768244 0 1427700 -13.768244 -13.768244 -0.00011169751 -0.00012260317 -0.00010114908 -0.00011134028 -13.768244 0 1427793 -13.768244 -13.768244 1.5132917e-09 -5.699262e-07 6.082065e-07 -3.3740419e-08 -13.768244 0 Loop time of 15.9642 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.767979733 -13.7682441124 -13.7682441124 Force two-norm initial, final = 0.0720207 2.85772e-09 Force max component initial, final = 0.0699559 1.97118e-09 Final line search alpha, max atom move = 0.5 9.85589e-10 Iterations, force evaluations = 1062 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.598 | 15.598 | 15.598 | 0.0 | 97.71 Neigh | 0.029139 | 0.029139 | 0.029139 | 0.0 | 0.18 Comm | 0.088575 | 0.088575 | 0.088575 | 0.0 | 0.55 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.01 Other | | 0.2467 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136947 ave 136947 max 136947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136947 Ave neighs/atom = 1180.58 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 : 1427793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427793 -13.773497 -13.773497 -8.4963136 2.7949922 -2.4054553 -25.878478 -13.773497 0 1427800 -13.773756 -13.773756 -0.19889519 -0.88043584 -0.81555919 1.0993095 -13.773756 0 1427900 -13.773885 -13.773885 -0.038668249 -0.11435387 -0.11224459 0.11059371 -13.773885 0 1428000 -13.773885 -13.773885 -0.0028328852 -0.014766393 -0.012939843 0.019207581 -13.773885 0 1428100 -13.773885 -13.773885 0.001067615 -0.0016528503 -0.0046101428 0.009465838 -13.773885 0 1428176 -13.773885 -13.773885 -0.00085322284 -0.00054961447 -0.0012345164 -0.00077553765 -13.773885 0 Loop time of 5.74218 on 1 procs for 383 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7734974696 -13.7738848203 -13.7738848203 Force two-norm initial, final = 0.0862965 5.53882e-06 Force max component initial, final = 0.0838688 3.99969e-06 Final line search alpha, max atom move = 1 3.99969e-06 Iterations, force evaluations = 383 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5711 | 5.5711 | 5.5711 | 0.0 | 97.02 Neigh | 0.048111 | 0.048111 | 0.048111 | 0.0 | 0.84 Comm | 0.033707 | 0.033707 | 0.033707 | 0.0 | 0.59 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.01 Other | | 0.08873 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136994 ave 136994 max 136994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136994 Ave neighs/atom = 1180.98 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 : 1428176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428176 -13.77995 -13.77995 -9.6834994 3.1019935 -2.7962545 -29.356237 -13.77995 0 1428200 -13.780411 -13.780411 0.57355268 0.39116838 1.1014994 0.22799025 -13.780411 0 1428300 -13.780451 -13.780451 -0.48459791 -0.20722551 0.05658094 -1.3031492 -13.780451 0 1428400 -13.78046 -13.78046 -0.0051246439 -0.00072978508 -0.00052329853 -0.014120848 -13.78046 0 1428500 -13.78046 -13.78046 0.0013395992 0.0044281817 0.003534952 -0.0039443361 -13.78046 0 1428534 -13.78046 -13.78046 1.0231301e-06 -1.4675511e-05 -9.4608139e-06 2.7205716e-05 -13.78046 0 Loop time of 5.44858 on 1 procs for 358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7799497537 -13.780460065 -13.780460065 Force two-norm initial, final = 0.0978928 6.95396e-07 Force max component initial, final = 0.0951071 1.54398e-07 Final line search alpha, max atom move = 0.5 7.71988e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2672 | 5.2672 | 5.2672 | 0.0 | 96.67 Neigh | 0.063245 | 0.063245 | 0.063245 | 0.0 | 1.16 Comm | 0.032833 | 0.032833 | 0.032833 | 0.0 | 0.60 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.01 Other | | 0.08479 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137098 ave 137098 max 137098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137098 Ave neighs/atom = 1181.88 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428534 -13.787115 -13.787115 -10.495622 3.2171718 -3.1065411 -31.597497 -13.787115 0 1428600 -13.787697 -13.787697 0.26784513 1.801642 -0.31133467 -0.68677192 -13.787697 0 1428700 -13.787716 -13.787716 -0.043807319 -0.217534 -0.33866789 0.42477994 -13.787716 0 1428800 -13.787718 -13.787718 0.24389711 -0.018326194 0.39845989 0.35155763 -13.787718 0 1428900 -13.78772 -13.78772 -0.42930906 -0.38466891 0.05161823 -0.95487649 -13.78772 0 1429000 -13.78772 -13.78772 0.0011866094 0.0041414112 0.0039465536 -0.0045281366 -13.78772 0 1429100 -13.78772 -13.78772 -0.0018575497 -0.0030748905 -0.0030005665 0.00050280771 -13.78772 0 1429200 -13.78772 -13.78772 0.00018236065 0.00021217788 0.00020088578 0.00013401828 -13.78772 0 1429240 -13.78772 -13.78772 8.7968625e-08 1.8422331e-06 -1.8627253e-06 2.8439802e-07 -13.78772 0 Loop time of 10.6372 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7871150957 -13.7877198717 -13.7877198717 Force two-norm initial, final = 0.10536 8.30072e-08 Force max component initial, final = 0.102329 1.94721e-08 Final line search alpha, max atom move = 0.5 9.73605e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.333 | 10.333 | 10.333 | 0.0 | 97.14 Neigh | 0.07741 | 0.07741 | 0.07741 | 0.0 | 0.73 Comm | 0.061542 | 0.061542 | 0.061542 | 0.0 | 0.58 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.00 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.01 Other | | 0.1647 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137074 ave 137074 max 137074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137074 Ave neighs/atom = 1181.67 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 : 1429240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429240 -13.794562 -13.794562 -10.681482 3.1553211 -3.3075314 -31.892236 -13.794562 0 1429300 -13.795164 -13.795164 0.43276763 1.220161 -0.072938334 0.15108023 -13.795164 0 1429400 -13.795188 -13.795188 3.5874241e-05 0.016852873 0.066529893 -0.083275144 -13.795188 0 1429500 -13.795188 -13.795188 -0.01287333 0.018319071 -0.025010636 -0.031928426 -13.795188 0 1429600 -13.795189 -13.795189 0.00030336778 0.031292855 -0.022524293 -0.0078584584 -13.795189 0 1429700 -13.795189 -13.795189 0.0012603943 0.0001358465 0.011641783 -0.0079964462 -13.795189 0 1429800 -13.795189 -13.795189 0.00018787869 -0.0013184571 0.00099290518 0.00088918799 -13.795189 0 1429900 -13.795189 -13.795189 1.8979737e-05 5.2513975e-06 3.4368386e-06 4.8250974e-05 -13.795189 0 1429951 -13.795189 -13.795189 -7.0059234e-08 -3.762401e-06 -5.9397863e-06 9.4920097e-06 -13.795189 0 Loop time of 10.6946 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7945622375 -13.7951885679 -13.7951885679 Force two-norm initial, final = 0.106369 7.73774e-08 Force max component initial, final = 0.103241 3.07291e-08 Final line search alpha, max atom move = 0.5 1.53646e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.391 | 10.391 | 10.391 | 0.0 | 97.16 Neigh | 0.074266 | 0.074266 | 0.074266 | 0.0 | 0.69 Comm | 0.061628 | 0.061628 | 0.061628 | 0.0 | 0.58 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.00 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.01 Other | | 0.1669 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137270 ave 137270 max 137270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137270 Ave neighs/atom = 1183.36 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429951 -13.801548 -13.801548 -9.850009 2.8123389 -3.2432365 -29.119129 -13.801548 0 1430000 -13.802028 -13.802028 -1.7990421 -1.9598569 -4.2241932 0.78692393 -13.802028 0 1430100 -13.802067 -13.802067 0.26731468 0.41717307 0.57818228 -0.1934113 -13.802067 0 1430200 -13.802068 -13.802068 0.077985245 -0.077014728 0.37759085 -0.066620383 -13.802068 0 1430300 -13.80207 -13.80207 -0.024003742 0.27128534 -0.027368772 -0.3159278 -13.80207 0 1430400 -13.802075 -13.802075 0.020825726 -0.0061709932 -0.0010255119 0.069673683 -13.802075 0 1430500 -13.802075 -13.802075 0.017466856 0.017657883 0.0052084859 0.0295342 -13.802075 0 1430600 -13.802075 -13.802075 0.0011809638 0.0028573489 0.00042242327 0.00026311929 -13.802075 0 1430700 -13.802075 -13.802075 3.8072873e-06 -3.0731186e-05 -5.2695424e-05 9.4848473e-05 -13.802075 0 1430800 -13.802075 -13.802075 2.1599906e-06 -4.5642035e-07 -1.7967535e-05 2.4903927e-05 -13.802075 0 1430817 -13.802075 -13.802075 7.3247391e-06 1.2681882e-06 -6.1155844e-06 2.6821613e-05 -13.802075 0 Loop time of 13.037 on 1 procs for 866 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.801548232 -13.8020745932 -13.8020745932 Force two-norm initial, final = 0.0971763 1.0982e-07 Force max component initial, final = 0.0942251 8.67968e-08 Final line search alpha, max atom move = 1 8.67968e-08 Iterations, force evaluations = 866 1731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.65 | 12.65 | 12.65 | 0.0 | 97.03 Neigh | 0.10753 | 0.10753 | 0.10753 | 0.0 | 0.82 Comm | 0.076121 | 0.076121 | 0.076121 | 0.0 | 0.58 Output | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.00 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.01 Other | | 0.2025 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137310 ave 137310 max 137310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137310 Ave neighs/atom = 1183.71 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 : 1430817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430817 -13.806972 -13.806972 -7.4733872 2.3620692 -2.7285637 -22.053667 -13.806972 0 1430900 -13.807269 -13.807269 -0.21638999 -0.29799772 -0.058916406 -0.29225584 -13.807269 0 1431000 -13.807272 -13.807272 -0.10725396 -0.20857633 -0.0010424579 -0.11214311 -13.807272 0 1431100 -13.807273 -13.807273 0.097378857 0.14272242 0.090303095 0.059111058 -13.807273 0 1431200 -13.807273 -13.807273 -0.014651637 -0.015461981 -0.016494672 -0.011998257 -13.807273 0 1431300 -13.807273 -13.807273 -0.00031919743 -0.00049255957 -0.00054965951 8.4626797e-05 -13.807273 0 1431343 -13.807273 -13.807273 -8.9737412e-05 -0.00031770832 -0.00014530355 0.00019379963 -13.807273 0 Loop time of 7.89428 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 = -13.8069719815 -13.8072730852 -13.8072730852 Force two-norm initial, final = 0.0737784 1.68754e-06 Force max component initial, final = 0.0713365 1.02727e-06 Final line search alpha, max atom move = 1 1.02727e-06 Iterations, force evaluations = 526 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6867 | 7.6867 | 7.6867 | 0.0 | 97.37 Neigh | 0.041666 | 0.041666 | 0.041666 | 0.0 | 0.53 Comm | 0.044239 | 0.044239 | 0.044239 | 0.0 | 0.56 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.01 Other | | 0.121 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137382 ave 137382 max 137382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137382 Ave neighs/atom = 1184.33 Neighbor list builds = 23 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431343 -13.809558 -13.809558 -3.4517355 1.5804197 -1.7433382 -10.192288 -13.809558 0 1431400 -13.80962 -13.80962 -0.11159786 -0.042155689 0.053201447 -0.34583934 -13.80962 0 1431500 -13.809621 -13.809621 0.006544678 0.0092895988 0.0040631317 0.0062813037 -13.809621 0 1431600 -13.809621 -13.809621 0.0038246284 -0.0017178466 0.01214425 0.0010474824 -13.809621 0 1431700 -13.809621 -13.809621 -0.00025884314 -0.00030322702 -0.00010273782 -0.00037056458 -13.809621 0 1431800 -13.809621 -13.809621 -2.5399726e-05 8.5276832e-05 0.00012750914 -0.00028898515 -13.809621 0 1431900 -13.809621 -13.809621 -5.5636476e-05 -1.330058e-05 -6.5888354e-05 -8.7720494e-05 -13.809621 0 1432000 -13.809621 -13.809621 -4.5855036e-06 7.0958946e-06 -3.9171669e-06 -1.6935238e-05 -13.809621 0 1432050 -13.809621 -13.809621 -1.697601e-08 1.2710395e-08 -3.9271205e-08 -2.436722e-08 -13.809621 0 Loop time of 10.551 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8095577037 -13.8096207358 -13.8096207358 Force two-norm initial, final = 0.0345211 5.89708e-09 Force max component initial, final = 0.0329601 1.29139e-09 Final line search alpha, max atom move = 0.5 6.45697e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.312 | 10.312 | 10.312 | 0.0 | 97.74 Neigh | 0.018064 | 0.018064 | 0.018064 | 0.0 | 0.17 Comm | 0.057243 | 0.057243 | 0.057243 | 0.0 | 0.54 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.01 Other | | 0.1628 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137382 ave 137382 max 137382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137382 Ave neighs/atom = 1184.33 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 : 1432050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432050 -13.808426 -13.808426 1.8341272 0.61077785 -0.33749563 5.2290993 -13.808426 0 1432100 -13.808441 -13.808441 -0.27114715 -0.4185321 -0.158431 -0.23647834 -13.808441 0 1432200 -13.808441 -13.808441 0.068411036 0.019916205 0.099616524 0.085700379 -13.808441 0 1432300 -13.808441 -13.808441 0.036987083 0.029557637 -0.0010654818 0.082469093 -13.808441 0 1432400 -13.808441 -13.808441 0.006306525 0.020901156 0.0046411839 -0.0066227652 -13.808441 0 1432500 -13.808441 -13.808441 -0.00043906994 -0.00021189128 -0.00071273509 -0.00039258345 -13.808441 0 1432600 -13.808441 -13.808441 1.5555588e-05 -1.2700683e-05 6.5967457e-05 -6.6000104e-06 -13.808441 0 1432700 -13.808441 -13.808441 5.1890476e-06 -1.1507537e-06 1.0374011e-05 6.3438857e-06 -13.808441 0 1432736 -13.808441 -13.808441 1.463492e-06 -7.0523784e-06 7.492478e-07 1.0693607e-05 -13.808441 0 Loop time of 10.2411 on 1 procs for 686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8084256495 -13.8084412931 -13.8084412931 Force two-norm initial, final = 0.0174199 4.1826e-08 Force max component initial, final = 0.016908 3.45767e-08 Final line search alpha, max atom move = 1 3.45767e-08 Iterations, force evaluations = 686 1371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.009 | 10.009 | 10.009 | 0.0 | 97.73 Neigh | 0.018021 | 0.018021 | 0.018021 | 0.0 | 0.18 Comm | 0.055659 | 0.055659 | 0.055659 | 0.0 | 0.54 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.01 Other | | 0.158 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137326 ave 137326 max 137326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137326 Ave neighs/atom = 1183.84 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 : 1432736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432736 -13.80374 -13.80374 7.1503817 -0.499153 1.1162973 20.834001 -13.80374 0 1432800 -13.803971 -13.803971 0.23520413 -0.57261022 0.82068774 0.45753488 -13.803971 0 1432900 -13.803974 -13.803974 0.033105867 0.25302249 -0.028127522 -0.12557737 -13.803974 0 1433000 -13.803975 -13.803975 -0.0092204508 -0.039241606 0.054059498 -0.042479244 -13.803975 0 1433100 -13.803976 -13.803976 -0.14626435 -0.11857459 -0.046230174 -0.2739883 -13.803976 0 1433200 -13.803976 -13.803976 -0.0030988051 -0.0051598311 -0.0029936194 -0.0011429649 -13.803976 0 1433300 -13.803976 -13.803976 -0.0021051612 -0.0033747776 0.0020752954 -0.0050160015 -13.803976 0 1433400 -13.803976 -13.803976 -0.00040819024 -0.00040881067 -0.0011111752 0.0002954152 -13.803976 0 1433462 -13.803976 -13.803976 -2.8713716e-07 -2.5854886e-06 5.432879e-07 1.1807892e-06 -13.803976 0 Loop time of 10.9158 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.8037396655 -13.8039757134 -13.8039757134 Force two-norm initial, final = 0.0689351 8.74697e-08 Force max component initial, final = 0.0673697 2.01922e-08 Final line search alpha, max atom move = 0.5 1.00961e-08 Iterations, force evaluations = 726 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.648 | 10.648 | 10.648 | 0.0 | 97.54 Neigh | 0.038318 | 0.038318 | 0.038318 | 0.0 | 0.35 Comm | 0.060798 | 0.060798 | 0.060798 | 0.0 | 0.56 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.01 Other | | 0.1679 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137366 ave 137366 max 137366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137366 Ave neighs/atom = 1184.19 Neighbor list builds = 21 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433462 -13.796667 -13.796667 11.107799 -1.626384 2.2081204 32.741661 -13.796667 0 1433500 -13.79719 -13.79719 0.1975144 0.18747272 0.46312519 -0.058054712 -13.79719 0 1433600 -13.797223 -13.797223 0.024795217 0.00045830807 0.0497813 0.024146043 -13.797223 0 1433700 -13.797223 -13.797223 0.004149828 0.00054438827 0.0060952554 0.0058098404 -13.797223 0 1433800 -13.797223 -13.797223 -0.00022951198 -0.00050151165 -0.00010686832 -8.0155949e-05 -13.797223 0 1433847 -13.797223 -13.797223 -2.3919158e-05 -2.1164848e-05 -2.9681956e-05 -2.0910668e-05 -13.797223 0 Loop time of 5.79095 on 1 procs for 385 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7966666959 -13.7972231837 -13.7972231837 Force two-norm initial, final = 0.108523 1.52048e-07 Force max component initial, final = 0.105899 9.60302e-08 Final line search alpha, max atom move = 1 9.60302e-08 Iterations, force evaluations = 385 767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6123 | 5.6123 | 5.6123 | 0.0 | 96.92 Neigh | 0.054821 | 0.054821 | 0.054821 | 0.0 | 0.95 Comm | 0.03423 | 0.03423 | 0.03423 | 0.0 | 0.59 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.01 Other | | 0.08903 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137222 ave 137222 max 137222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137222 Ave neighs/atom = 1182.95 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 : 1433847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433847 -13.788608 -13.788608 13.260742 -2.4564705 2.8538116 39.384886 -13.788608 0 1433900 -13.789357 -13.789357 -2.6572451 -3.290594 -2.1699277 -2.5112135 -13.789357 0 1434000 -13.78938 -13.78938 0.43565852 0.074625015 0.44516197 0.78718858 -13.78938 0 1434100 -13.789381 -13.789381 0.058849639 0.11059761 -0.0088316649 0.074782972 -13.789381 0 1434200 -13.789381 -13.789381 0.0055068397 0.15077572 -0.068786031 -0.065469173 -13.789381 0 1434300 -13.789381 -13.789381 -0.007461086 -0.016825321 -0.018272106 0.012714168 -13.789381 0 1434400 -13.789381 -13.789381 1.0019186e-05 4.67459e-05 -2.8725367e-05 1.2037025e-05 -13.789381 0 1434450 -13.789381 -13.789381 -4.1485032e-05 -5.3778727e-05 -4.0398142e-05 -3.0278226e-05 -13.789381 0 Loop time of 9.0519 on 1 procs for 603 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7886083955 -13.7893810503 -13.7893810503 Force two-norm initial, final = 0.130654 3.05882e-07 Force max component initial, final = 0.12743 1.74099e-07 Final line search alpha, max atom move = 1 1.74099e-07 Iterations, force evaluations = 603 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8077 | 8.8077 | 8.8077 | 0.0 | 97.30 Neigh | 0.051683 | 0.051683 | 0.051683 | 0.0 | 0.57 Comm | 0.051512 | 0.051512 | 0.051512 | 0.0 | 0.57 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.01 Other | | 0.1402 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137238 ave 137238 max 137238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137238 Ave neighs/atom = 1183.09 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 : 1434450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434450 -13.780599 -13.780599 13.60969 -3.0982322 2.980249 40.947052 -13.780599 0 1434500 -13.78138 -13.78138 1.2238191 0.95401035 2.0385019 0.67894501 -13.78138 0 1434600 -13.781408 -13.781408 -0.9671769 -1.0924978 -0.7311064 -1.0779265 -13.781408 0 1434700 -13.781414 -13.781414 0.32981827 0.33904062 0.23100481 0.41940937 -13.781414 0 1434800 -13.781415 -13.781415 -0.1715763 -0.18189148 -0.217412 -0.11542541 -13.781415 0 1434900 -13.781416 -13.781416 -0.078160733 -0.092683341 -0.052385537 -0.089413322 -13.781416 0 1435000 -13.781416 -13.781416 -0.0077561872 -0.010727235 -0.0031067809 -0.0094345456 -13.781416 0 1435100 -13.781416 -13.781416 -0.0029433605 -0.0020819099 -0.0031220555 -0.0036261161 -13.781416 0 1435200 -13.781416 -13.781416 -0.00017075505 -0.00016073759 0.00012192532 -0.00047345288 -13.781416 0 1435300 -13.781416 -13.781416 4.1326309e-05 6.0320437e-05 3.5725801e-05 2.793269e-05 -13.781416 0 1435400 -13.781416 -13.781416 1.464845e-06 9.9717548e-07 4.4908007e-07 2.9482794e-06 -13.781416 0 1435500 -13.781416 -13.781416 -1.5211611e-09 -2.5852394e-09 -1.8794821e-09 -9.8761751e-11 -13.781416 0 1435542 -13.781416 -13.781416 5.1000457e-11 3.6319406e-10 1.3466544e-10 -3.4485813e-10 -13.781416 0 Loop time of 16.3281 on 1 procs for 1092 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7805991133 -13.7814162229 -13.7814162229 Force two-norm initial, final = 0.135956 2.73921e-12 Force max component initial, final = 0.13254 1.17628e-12 Final line search alpha, max atom move = 1 1.17628e-12 Iterations, force evaluations = 1092 2183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.927 | 15.927 | 15.927 | 0.0 | 97.54 Neigh | 0.054937 | 0.054937 | 0.054937 | 0.0 | 0.34 Comm | 0.090933 | 0.090933 | 0.090933 | 0.0 | 0.56 Output | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.00 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.01 Other | | 0.2538 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137107 ave 137107 max 137107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137107 Ave neighs/atom = 1181.96 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 : 1435542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435542 -13.785418 -13.785418 -6.354522 -1.3370575 1.182798 -18.909307 -13.785418 0 1435600 -13.785612 -13.785612 -0.61740859 0.55999942 -1.5899583 -0.82226685 -13.785612 0 1435700 -13.78562 -13.78562 -0.082207045 0.39593023 0.3445256 -0.98707696 -13.78562 0 1435800 -13.785623 -13.785623 -0.038683177 -0.24214054 0.18854496 -0.062453959 -13.785623 0 1435900 -13.785624 -13.785624 -0.20796226 -0.32511823 -0.015844248 -0.2829243 -13.785624 0 1436000 -13.785624 -13.785624 -0.063255286 -0.060255668 -0.075809131 -0.05370106 -13.785624 0 1436100 -13.785624 -13.785624 -0.028719847 -0.021267283 -0.026914938 -0.037977321 -13.785624 0 1436200 -13.785624 -13.785624 -0.0043417122 -0.003900998 -0.0022545829 -0.0068695557 -13.785624 0 1436300 -13.785624 -13.785624 0.0038995531 0.0094013922 -0.0022300609 0.0045273279 -13.785624 0 1436400 -13.785624 -13.785624 5.692919e-06 1.7914776e-05 -1.6977276e-05 1.6141257e-05 -13.785624 0 1436471 -13.785624 -13.785624 2.3474986e-05 -6.5171287e-06 4.418888e-05 3.2753207e-05 -13.785624 0 Loop time of 13.8958 on 1 procs for 929 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7854177825 -13.7856244953 -13.7856244953 Force two-norm initial, final = 0.0627198 1.79762e-07 Force max component initial, final = 0.0612344 1.43059e-07 Final line search alpha, max atom move = 1 1.43059e-07 Iterations, force evaluations = 929 1857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.561 | 13.561 | 13.561 | 0.0 | 97.59 Neigh | 0.040962 | 0.040962 | 0.040962 | 0.0 | 0.29 Comm | 0.077281 | 0.077281 | 0.077281 | 0.0 | 0.56 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.00 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.01 Other | | 0.2158 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137107 ave 137107 max 137107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137107 Ave neighs/atom = 1181.96 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436471 -13.777591 -13.777591 12.502576 -3.7217926 3.4378221 37.791698 -13.777591 0 1436500 -13.778222 -13.778222 1.5550191 -1.6406745 6.9049935 -0.59926159 -13.778222 0 1436600 -13.778287 -13.778287 0.041110139 0.082047182 0.011856968 0.029426269 -13.778287 0 1436700 -13.778288 -13.778288 0.074832549 0.15126509 0.013054725 0.060177833 -13.778288 0 1436800 -13.778288 -13.778288 -0.061467546 -0.011513259 -0.047114209 -0.12577517 -13.778288 0 1436900 -13.778288 -13.778288 -0.0024508627 -0.0039858152 -0.0012997241 -0.0020670489 -13.778288 0 1436904 -13.778288 -13.778288 -6.2090086e-05 -0.00042043843 -0.00042132729 0.00065549547 -13.778288 0 Loop time of 6.48352 on 1 procs for 433 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7775908284 -13.7782878534 -13.7782878534 Force two-norm initial, final = 0.125895 4.24218e-06 Force max component initial, final = 0.122352 2.1221e-06 Final line search alpha, max atom move = 1 2.1221e-06 Iterations, force evaluations = 433 863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3087 | 6.3087 | 6.3087 | 0.0 | 97.30 Neigh | 0.036813 | 0.036813 | 0.036813 | 0.0 | 0.57 Comm | 0.037142 | 0.037142 | 0.037142 | 0.0 | 0.57 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.01 Other | | 0.1003 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137091 ave 137091 max 137091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137091 Ave neighs/atom = 1181.82 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 : 1436904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436904 -13.77112 -13.77112 11.335989 -3.5088168 3.0527601 34.464024 -13.77112 0 1437000 -13.771693 -13.771693 0.035215432 -0.032744058 -0.46395134 0.60234169 -13.771693 0 1437100 -13.771695 -13.771695 0.16744898 0.28589241 0.22034995 -0.0038954086 -13.771695 0 1437200 -13.771695 -13.771695 -0.099239344 -0.030342243 -0.09607635 -0.17129944 -13.771695 0 1437300 -13.771695 -13.771695 0.011142892 0.021193591 0.018300837 -0.0060657531 -13.771695 0 1437400 -13.771695 -13.771695 0.016026713 0.023566721 0.016261554 0.0082518647 -13.771695 0 1437500 -13.771695 -13.771695 0.023298037 0.02358052 0.012751573 0.033562017 -13.771695 0 1437600 -13.771695 -13.771695 0.012432642 0.0055005008 -0.0089846657 0.040782092 -13.771695 0 1437700 -13.771695 -13.771695 -0.00013806009 0.00032474447 -0.0077553878 0.007016463 -13.771695 0 1437800 -13.771695 -13.771695 -0.0011593946 -0.00033122865 0.005717126 -0.0088640811 -13.771695 0 1437900 -13.771695 -13.771695 -0.00023719638 -0.0012603204 -0.00057470011 0.0011234314 -13.771695 0 1437966 -13.771695 -13.771695 -3.0226292e-06 7.0095134e-05 -9.1511345e-05 1.2348323e-05 -13.771695 0 Loop time of 15.7942 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7711203298 -13.7716954544 -13.7716954544 Force two-norm initial, final = 0.114812 5.08327e-07 Force max component initial, final = 0.111626 2.96498e-07 Final line search alpha, max atom move = 0.5 1.48249e-07 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.426 | 15.426 | 15.426 | 0.0 | 97.67 Neigh | 0.036404 | 0.036404 | 0.036404 | 0.0 | 0.23 Comm | 0.086472 | 0.086472 | 0.086472 | 0.0 | 0.55 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.01 Other | | 0.2443 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137041 ave 137041 max 137041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137041 Ave neighs/atom = 1181.39 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 : 1437966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437966 -13.765639 -13.765639 9.6661245 -3.2039413 2.5624076 29.639907 -13.765639 0 1438000 -13.766038 -13.766038 -0.1878138 0.6665487 -0.34955699 -0.88043312 -13.766038 0 1438100 -13.766064 -13.766064 0.25855241 0.92506926 -0.11868198 -0.030730046 -13.766064 0 1438200 -13.766066 -13.766066 0.098942277 0.061737743 0.22072472 0.014364371 -13.766066 0 1438300 -13.766066 -13.766066 -0.067980003 -0.039890521 -0.13054205 -0.033507435 -13.766066 0 1438400 -13.766066 -13.766066 -0.011999573 0.02858158 -0.072775076 0.0081947772 -13.766066 0 1438500 -13.766066 -13.766066 -0.0056951363 -0.016015968 -0.0020050554 0.00093561421 -13.766066 0 1438600 -13.766066 -13.766066 -0.0012574801 -0.0013964639 0.0023123893 -0.0046883658 -13.766066 0 1438700 -13.766066 -13.766066 -0.0078140798 -0.0053873387 -0.0061069166 -0.011947984 -13.766066 0 1438800 -13.766066 -13.766066 -0.00025642936 -0.0001733678 -0.00022260836 -0.00037331193 -13.766066 0 1438900 -13.766066 -13.766066 -1.0826279e-06 -1.2402028e-06 -1.8024539e-06 -2.0522695e-07 -13.766066 0 1439000 -13.766066 -13.766066 -2.2614592e-07 -3.7276415e-07 -2.9707855e-07 -8.5950614e-09 -13.766066 0 1439033 -13.766066 -13.766066 4.2751787e-09 3.7346499e-10 -2.5936183e-09 1.504569e-08 -13.766066 0 Loop time of 15.8778 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7656391688 -13.7660660101 -13.7660660101 Force two-norm initial, final = 0.0987889 7.13624e-11 Force max component initial, final = 0.0960384 4.87498e-11 Final line search alpha, max atom move = 0.5 2.43749e-11 Iterations, force evaluations = 1067 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.504 | 15.504 | 15.504 | 0.0 | 97.64 Neigh | 0.039796 | 0.039796 | 0.039796 | 0.0 | 0.25 Comm | 0.087345 | 0.087345 | 0.087345 | 0.0 | 0.55 Output | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.00 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.01 Other | | 0.2455 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136975 ave 136975 max 136975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136975 Ave neighs/atom = 1180.82 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 : 1439033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439033 -13.761209 -13.761209 7.829496 -2.7175787 2.0421959 24.163871 -13.761209 0 1439100 -13.76149 -13.76149 0.037143597 0.69204981 0.54452371 -1.1251427 -13.76149 0 1439200 -13.761495 -13.761495 0.024018316 0.12675581 0.018404422 -0.073105286 -13.761495 0 1439300 -13.761495 -13.761495 -0.060062376 -0.10894879 -0.084397677 0.013159334 -13.761495 0 1439400 -13.761495 -13.761495 0.007437316 0.0067856091 0.0081933204 0.0073330184 -13.761495 0 1439500 -13.761495 -13.761495 -0.00043199031 1.2234576e-06 -0.0015231194 0.00022592505 -13.761495 0 1439600 -13.761495 -13.761495 -0.0012547462 -0.0025456625 -0.00099840118 -0.00022017505 -13.761495 0 1439700 -13.761495 -13.761495 -0.00020983197 -0.0002544979 -0.00033843018 -3.6567839e-05 -13.761495 0 1439739 -13.761495 -13.761495 3.555152e-09 -1.929317e-07 7.8852321e-08 1.2474484e-07 -13.761495 0 Loop time of 10.5449 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7612089656 -13.761494689 -13.761494689 Force two-norm initial, final = 0.080563 1.63146e-08 Force max component initial, final = 0.0783222 2.78941e-09 Final line search alpha, max atom move = 0.5 1.3947e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.279 | 10.279 | 10.279 | 0.0 | 97.47 Neigh | 0.044155 | 0.044155 | 0.044155 | 0.0 | 0.42 Comm | 0.058766 | 0.058766 | 0.058766 | 0.0 | 0.56 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.01 Other | | 0.1626 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136959 ave 136959 max 136959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136959 Ave neighs/atom = 1180.68 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 : 1439739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439739 -13.757842 -13.757842 5.9517347 -2.1202036 1.5330746 18.442333 -13.757842 0 1439800 -13.758004 -13.758004 0.1190452 0.051978986 -0.065366702 0.37052331 -13.758004 0 1439900 -13.758009 -13.758009 -0.13747468 -0.060421505 -0.20430561 -0.14769691 -13.758009 0 1440000 -13.758009 -13.758009 0.048173099 -0.031996988 0.019739114 0.15677717 -13.758009 0 1440100 -13.758009 -13.758009 0.0013271575 -0.011685651 -0.0027418934 0.018409017 -13.758009 0 1440200 -13.758009 -13.758009 0.0066767321 0.00063004854 0.0023934781 0.01700667 -13.758009 0 1440300 -13.758009 -13.758009 0.00061685356 -0.0032801783 0.0030055713 0.0021251677 -13.758009 0 1440400 -13.758009 -13.758009 0.00068259523 0.00043883236 0.0019207487 -0.0003117954 -13.758009 0 1440452 -13.758009 -13.758009 -1.980203e-06 -0.00014193686 -0.00011630368 0.00025229993 -13.758009 0 Loop time of 10.6095 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7578415221 -13.7580094683 -13.7580094683 Force two-norm initial, final = 0.0614966 1.27763e-06 Force max component initial, final = 0.0597943 8.1801e-07 Final line search alpha, max atom move = 0.5 4.09005e-07 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.357 | 10.357 | 10.357 | 0.0 | 97.62 Neigh | 0.02918 | 0.02918 | 0.02918 | 0.0 | 0.28 Comm | 0.058328 | 0.058328 | 0.058328 | 0.0 | 0.55 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.01 Other | | 0.1638 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136927 ave 136927 max 136927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136927 Ave neighs/atom = 1180.41 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 : 1440452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440452 -13.755528 -13.755528 4.0708838 -1.4669769 1.0179435 12.661685 -13.755528 0 1440500 -13.755606 -13.755606 0.87816547 -0.48950193 0.9600371 2.1639612 -13.755606 0 1440600 -13.755609 -13.755609 -0.040990037 -0.086298006 -0.0090534951 -0.027618609 -13.755609 0 1440700 -13.755609 -13.755609 0.012964135 -0.00012863803 0.022150151 0.016870892 -13.755609 0 1440800 -13.755609 -13.755609 -0.00025116576 -0.0091805144 0.012550468 -0.0041234511 -13.755609 0 1440900 -13.755609 -13.755609 -0.00218048 -0.0042349219 -0.00024836563 -0.0020581525 -13.755609 0 1441000 -13.755609 -13.755609 0.00061442531 0.00018363388 0.00091295827 0.00074668379 -13.755609 0 1441100 -13.755609 -13.755609 2.8367738e-05 3.2735478e-05 7.5022437e-05 -2.2654701e-05 -13.755609 0 1441137 -13.755609 -13.755609 -1.2317895e-05 3.1835694e-05 -5.0909972e-05 -1.7879407e-05 -13.755609 0 Loop time of 10.22 on 1 procs for 685 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7555283568 -13.7556085914 -13.7556085914 Force two-norm initial, final = 0.0422168 2.3116e-07 Force max component initial, final = 0.0410613 1.65123e-07 Final line search alpha, max atom move = 1 1.65123e-07 Iterations, force evaluations = 685 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9761 | 9.9761 | 9.9761 | 0.0 | 97.61 Neigh | 0.027043 | 0.027043 | 0.027043 | 0.0 | 0.26 Comm | 0.05705 | 0.05705 | 0.05705 | 0.0 | 0.56 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.01 Other | | 0.1589 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136943 ave 136943 max 136943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136943 Ave neighs/atom = 1180.54 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 : 1441137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441137 -13.754256 -13.754256 2.2257162 -0.81550065 0.56038518 6.9322641 -13.754256 0 1441200 -13.754281 -13.754281 0.032511808 0.026521981 0.09992755 -0.028914107 -13.754281 0 1441300 -13.754281 -13.754281 0.012922613 -0.0097130309 0.037782357 0.010698513 -13.754281 0 1441400 -13.754281 -13.754281 0.01100721 0.019117616 0.014510914 -0.00060689908 -13.754281 0 1441500 -13.754281 -13.754281 0.00024625425 -0.00011836472 0.00059234843 0.00026477905 -13.754281 0 1441502 -13.754281 -13.754281 -4.1064705e-05 0.00014260554 -0.00021860576 -4.7193888e-05 -13.754281 0 Loop time of 5.45975 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7542563744 -13.7542808956 -13.7542808956 Force two-norm initial, final = 0.0231218 1.55397e-06 Force max component initial, final = 0.0224846 7.09098e-07 Final line search alpha, max atom move = 0.5 3.54549e-07 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3285 | 5.3285 | 5.3285 | 0.0 | 97.60 Neigh | 0.015643 | 0.015643 | 0.015643 | 0.0 | 0.29 Comm | 0.030621 | 0.030621 | 0.030621 | 0.0 | 0.56 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.01 Other | | 0.08448 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136959 ave 136959 max 136959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136959 Ave neighs/atom = 1180.68 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 : 1441502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441502 -13.754016 -13.754016 0.45255934 -0.15207031 0.13927086 1.3704775 -13.754016 0 1441600 -13.754017 -13.754017 -0.024550388 -0.0033159146 -0.067345993 -0.0029892547 -13.754017 0 1441700 -13.754017 -13.754017 -0.023018048 -0.016932079 -0.031227448 -0.020894618 -13.754017 0 1441800 -13.754017 -13.754017 -0.0012579122 -8.7206876e-06 -0.0012377063 -0.0025273095 -13.754017 0 1441900 -13.754017 -13.754017 0.00048207865 -0.00010169767 0.0013468909 0.00020104274 -13.754017 0 1442000 -13.754017 -13.754017 0.00010551766 -6.9358358e-05 0.00021071397 0.00017519738 -13.754017 0 1442100 -13.754017 -13.754017 0.0001592839 -2.9105323e-05 0.00014239396 0.00036456307 -13.754017 0 1442200 -13.754017 -13.754017 0.0001833278 8.6439544e-05 4.2114709e-05 0.00042142914 -13.754017 0 1442214 -13.754017 -13.754017 -1.7873501e-06 -2.4922443e-06 -2.9857963e-06 1.1599023e-07 -13.754017 0 Loop time of 10.5943 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7540164374 -13.7540174077 -13.7540174077 Force two-norm initial, final = 0.00457552 2.61888e-07 Force max component initial, final = 0.00444549 6.2028e-08 Final line search alpha, max atom move = 0.5 3.1014e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.37 | 10.37 | 10.37 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057512 | 0.057512 | 0.057512 | 0.0 | 0.54 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.01 Other | | 0.1659 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136889 ave 136889 max 136889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136889 Ave neighs/atom = 1180.08 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442214 -13.754808 -13.754808 -1.2988294 0.52863358 -0.33781446 -4.0873074 -13.754808 0 1442300 -13.754817 -13.754817 -0.030306138 0.22885802 0.0010166091 -0.32079304 -13.754817 0 1442400 -13.754817 -13.754817 0.00058406805 0.003773859 0.004006324 -0.0060279789 -13.754817 0 1442500 -13.754817 -13.754817 0.0084016005 0.0086629165 0.01275401 0.003787875 -13.754817 0 1442600 -13.754817 -13.754817 -0.006643466 -0.0056883677 -0.0062781348 -0.0079638954 -13.754817 0 1442700 -13.754817 -13.754817 -0.00056199852 -0.00059320277 -0.0010486185 -4.4174231e-05 -13.754817 0 1442800 -13.754817 -13.754817 -1.3480968e-05 -3.133657e-05 -8.2067521e-06 -8.9958188e-07 -13.754817 0 1442900 -13.754817 -13.754817 -3.5225441e-08 -1.1562643e-06 1.7737329e-07 8.7321465e-07 -13.754817 0 1443000 -13.754817 -13.754817 -6.3899649e-10 -3.2677459e-07 3.9413682e-07 -6.9279221e-08 -13.754817 0 1443100 -13.754817 -13.754817 -3.6134704e-07 -6.584709e-07 6.6184355e-08 -4.9175457e-07 -13.754817 0 1443200 -13.754817 -13.754817 -2.4752523e-07 1.1364459e-07 -5.8963428e-07 -2.66586e-07 -13.754817 0 1443243 -13.754817 -13.754817 -1.0752973e-07 -3.1090198e-07 8.5933164e-08 -9.7620376e-08 -13.754817 0 Loop time of 15.3307 on 1 procs for 1029 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7548080144 -13.7548167503 -13.7548167503 Force two-norm initial, final = 0.0136506 1.11686e-09 Force max component initial, final = 0.0132585 1.00845e-09 Final line search alpha, max atom move = 1 1.00845e-09 Iterations, force evaluations = 1029 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.003 | 15.003 | 15.003 | 0.0 | 97.86 Neigh | 0.0037968 | 0.0037968 | 0.0037968 | 0.0 | 0.02 Comm | 0.083325 | 0.083325 | 0.083325 | 0.0 | 0.54 Output | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.00 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.01 Other | | 0.2395 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136825 ave 136825 max 136825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136825 Ave neighs/atom = 1179.53 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443243 -13.756638 -13.756638 -2.9750684 1.1476227 -0.72609686 -9.3467312 -13.756638 0 1443300 -13.756684 -13.756684 0.052988888 0.12591624 0.056968199 -0.023917775 -13.756684 0 1443400 -13.756685 -13.756685 0.044572589 0.064529485 0.049894404 0.019293879 -13.756685 0 1443500 -13.756685 -13.756685 0.014710592 0.028706408 0.032421431 -0.016996064 -13.756685 0 1443600 -13.756685 -13.756685 2.2484015e-05 -0.00081587205 0.00091677966 -3.3455562e-05 -13.756685 0 1443700 -13.756685 -13.756685 0.00092511175 0.0011316947 0.00082362735 0.00082001317 -13.756685 0 1443800 -13.756685 -13.756685 -1.8501556e-07 -2.2909612e-05 -2.8945274e-05 5.129984e-05 -13.756685 0 1443900 -13.756685 -13.756685 -6.7329429e-05 -7.3117005e-05 -5.3873359e-05 -7.4997923e-05 -13.756685 0 1443949 -13.756685 -13.756685 -2.8763375e-08 -1.442906e-07 6.8922156e-08 -1.0921676e-08 -13.756685 0 Loop time of 10.505 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7566379775 -13.7566849043 -13.7566849043 Force two-norm initial, final = 0.0311842 3.21104e-08 Force max component initial, final = 0.0303175 6.19125e-09 Final line search alpha, max atom move = 0.5 3.09563e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.261 | 10.261 | 10.261 | 0.0 | 97.68 Neigh | 0.022382 | 0.022382 | 0.022382 | 0.0 | 0.21 Comm | 0.057864 | 0.057864 | 0.057864 | 0.0 | 0.55 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.01 Other | | 0.1625 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136881 ave 136881 max 136881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136881 Ave neighs/atom = 1180.01 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 : 1443949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443949 -13.759518 -13.759518 -4.6448715 1.6659495 -1.166121 -14.434443 -13.759518 0 1444000 -13.75963 -13.75963 -1.8234578 -1.8813738 -1.3752421 -2.2137577 -13.75963 0 1444100 -13.759632 -13.759632 -0.025917014 -0.11399392 0.24428696 -0.20804408 -13.759632 0 1444200 -13.759633 -13.759633 0.020627895 0.027724495 0.017306314 0.016852878 -13.759633 0 1444300 -13.759633 -13.759633 -0.0043799558 -0.0022692783 -0.003151424 -0.0077191652 -13.759633 0 1444400 -13.759633 -13.759633 -0.038328859 -0.016689951 -0.058277299 -0.040019327 -13.759633 0 1444500 -13.759633 -13.759633 -0.006156069 0.0033064189 -0.011770211 -0.010004415 -13.759633 0 1444600 -13.759633 -13.759633 0.00042420336 -0.00086920458 0.0021389043 2.9103403e-06 -13.759633 0 1444700 -13.759633 -13.759633 -0.0018345122 -0.0025730863 -0.0025857391 -0.00034471128 -13.759633 0 1444761 -13.759633 -13.759633 -0.00080263511 -0.0017206765 -0.00024479674 -0.00044243211 -13.759633 0 Loop time of 12.0728 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 = -13.7595181994 -13.7596326341 -13.7596326341 Force two-norm initial, final = 0.0481314 5.87999e-06 Force max component initial, final = 0.0468144 5.57939e-06 Final line search alpha, max atom move = 1 5.57939e-06 Iterations, force evaluations = 812 1621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.794 | 11.794 | 11.794 | 0.0 | 97.69 Neigh | 0.025676 | 0.025676 | 0.025676 | 0.0 | 0.21 Comm | 0.06603 | 0.06603 | 0.06603 | 0.0 | 0.55 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.00 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.01 Other | | 0.1865 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136937 ave 136937 max 136937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136937 Ave neighs/atom = 1180.49 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 : 1444761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444761 -13.763457 -13.763457 -6.2166608 2.2007963 -1.5891507 -19.261628 -13.763457 0 1444800 -13.763652 -13.763652 -0.98015943 -1.3735857 -1.1341146 -0.43277799 -13.763652 0 1444900 -13.763666 -13.763666 -0.017588581 -0.03371166 0.2372834 -0.25633748 -13.763666 0 1445000 -13.763666 -13.763666 -0.024073607 -0.031477427 -0.046962103 0.0062187078 -13.763666 0 1445100 -13.763666 -13.763666 0.008127688 0.009468822 0.013786622 0.0011276203 -13.763666 0 1445200 -13.763666 -13.763666 5.8344565e-05 -9.8862536e-05 5.9394801e-05 0.00021450143 -13.763666 0 1445300 -13.763666 -13.763666 1.9074969e-06 4.1300297e-07 3.9300376e-06 1.3794499e-06 -13.763666 0 1445400 -13.763666 -13.763666 1.1994762e-09 2.0268538e-08 4.5893232e-10 -1.7129042e-08 -13.763666 0 1445429 -13.763666 -13.763666 -2.9789292e-10 -6.4030611e-11 -3.879776e-10 -4.4167056e-10 -13.763666 0 Loop time of 9.96577 on 1 procs for 668 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7634573745 -13.7636663867 -13.7636663867 Force two-norm initial, final = 0.0642318 2.65819e-12 Force max component initial, final = 0.0624582 1.43218e-12 Final line search alpha, max atom move = 1 1.43218e-12 Iterations, force evaluations = 668 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7172 | 9.7172 | 9.7172 | 0.0 | 97.51 Neigh | 0.038881 | 0.038881 | 0.038881 | 0.0 | 0.39 Comm | 0.055886 | 0.055886 | 0.055886 | 0.0 | 0.56 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.01 Other | | 0.1529 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136961 ave 136961 max 136961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136961 Ave neighs/atom = 1180.7 Neighbor list builds = 21 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 : 1445429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445429 -13.768452 -13.768452 -7.7302499 2.5992313 -1.9787983 -23.811183 -13.768452 0 1445500 -13.768767 -13.768767 -0.25186511 -0.82281234 -0.32241745 0.38963447 -13.768767 0 1445600 -13.768775 -13.768775 -0.3067292 -0.84058565 0.15181571 -0.23141766 -13.768775 0 1445700 -13.768777 -13.768777 -0.1026847 -0.34729023 -0.12548101 0.16471714 -13.768777 0 1445800 -13.768778 -13.768778 0.015017072 -0.0011464674 0.045925622 0.00027206066 -13.768778 0 1445900 -13.768778 -13.768778 -0.0026294606 -0.0040411579 -0.0057898898 0.0019426658 -13.768778 0 1446000 -13.768778 -13.768778 -0.00017921281 0.00022022582 -0.00062008998 -0.00013777427 -13.768778 0 1446100 -13.768778 -13.768778 9.8802696e-07 5.8861841e-07 3.8591e-06 -1.4836375e-06 -13.768778 0 1446135 -13.768778 -13.768778 -8.4312689e-10 -1.4215096e-08 1.17189e-08 -3.3185144e-11 -13.768778 0 Loop time of 10.5227 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7684521412 -13.7687778 -13.7687778 Force two-norm initial, final = 0.0793601 3.74927e-09 Force max component initial, final = 0.0771908 8.21282e-10 Final line search alpha, max atom move = 0.5 4.10641e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.267 | 10.267 | 10.267 | 0.0 | 97.57 Neigh | 0.033284 | 0.033284 | 0.033284 | 0.0 | 0.32 Comm | 0.058583 | 0.058583 | 0.058583 | 0.0 | 0.56 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.01 Other | | 0.1627 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136945 ave 136945 max 136945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136945 Ave neighs/atom = 1180.56 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 : 1446135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446135 -13.774455 -13.774455 -9.1403873 2.8399672 -2.3751106 -27.886019 -13.774455 0 1446200 -13.774899 -13.774899 0.96706929 0.69637846 1.2812238 0.92360562 -13.774899 0 1446300 -13.77491 -13.77491 -0.076255684 -0.0096832248 -0.11558003 -0.1035038 -13.77491 0 1446400 -13.77491 -13.77491 0.0093328241 0.043246262 -0.060237983 0.044990193 -13.77491 0 1446500 -13.77491 -13.77491 -0.00866155 0.084029408 -0.19018253 0.080168474 -13.77491 0 1446600 -13.77491 -13.77491 -9.3528673e-05 0.00089857078 0.00051294238 -0.0016920992 -13.77491 0 1446700 -13.77491 -13.77491 -0.00028634477 0.00032195995 -0.00022726188 -0.00095373237 -13.77491 0 1446705 -13.77491 -13.77491 0.00013409743 -0.00028503124 0.00091605126 -0.00022872773 -13.77491 0 Loop time of 8.53235 on 1 procs for 570 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7744553467 -13.7749102602 -13.7749102602 Force two-norm initial, final = 0.0928786 3.21217e-06 Force max component initial, final = 0.0903719 2.96773e-06 Final line search alpha, max atom move = 1 2.96773e-06 Iterations, force evaluations = 570 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3097 | 8.3097 | 8.3097 | 0.0 | 97.39 Neigh | 0.040966 | 0.040966 | 0.040966 | 0.0 | 0.48 Comm | 0.048139 | 0.048139 | 0.048139 | 0.0 | 0.56 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.01 Other | | 0.1327 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137059 ave 137059 max 137059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137059 Ave neighs/atom = 1181.54 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 : 1446705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446705 -13.781341 -13.781341 -10.238283 3.0169111 -2.6928056 -31.038955 -13.781341 0 1446800 -13.781912 -13.781912 -0.015318387 0.014398579 0.085005933 -0.14535967 -13.781912 0 1446900 -13.781916 -13.781916 0.091631628 0.099209465 0.032252952 0.14343247 -13.781916 0 1447000 -13.781916 -13.781916 0.0056878437 0.013752583 0.0031197055 0.00019124293 -13.781916 0 1447100 -13.781916 -13.781916 0.00046746516 0.00037277923 0.00031166807 0.00071794816 -13.781916 0 1447200 -13.781916 -13.781916 -2.2630371e-05 -2.6373967e-05 -1.3042403e-05 -2.8474741e-05 -13.781916 0 1447300 -13.781916 -13.781916 5.0409478e-06 3.42871e-06 1.4393819e-06 1.0254751e-05 -13.781916 0 1447400 -13.781916 -13.781916 -3.3899911e-08 -3.2081323e-08 -9.7729808e-09 -5.9845429e-08 -13.781916 0 1447411 -13.781916 -13.781916 5.7188214e-10 4.3433496e-09 -2.7340912e-09 1.0638807e-10 -13.781916 0 Loop time of 10.5679 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7813405283 -13.7819159612 -13.7819159612 Force two-norm initial, final = 0.103345 1.42601e-10 Force max component initial, final = 0.100552 3.06173e-11 Final line search alpha, max atom move = 0.5 1.53087e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.275 | 10.275 | 10.275 | 0.0 | 97.23 Neigh | 0.067026 | 0.067026 | 0.067026 | 0.0 | 0.63 Comm | 0.060899 | 0.060899 | 0.060899 | 0.0 | 0.58 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.01 Other | | 0.1642 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137133 ave 137133 max 137133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137133 Ave neighs/atom = 1182.18 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 : 1447411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447411 -13.788827 -13.788827 -10.912302 3.0213887 -3.0066388 -32.751657 -13.788827 0 1447500 -13.789472 -13.789472 0.11646807 0.12136861 0.13931305 0.088722547 -13.789472 0 1447600 -13.789479 -13.789479 0.06157867 0.13557782 0.042736377 0.0064218072 -13.789479 0 1447700 -13.789479 -13.789479 -0.019758915 0.0080744767 -0.15356393 0.086212712 -13.789479 0 1447800 -13.78948 -13.78948 -0.0010256655 -0.0071646444 -0.0073908568 0.011478505 -13.78948 0 1447900 -13.78948 -13.78948 -0.0010238212 0.00043778228 0.00052553458 -0.0040347804 -13.78948 0 1448000 -13.78948 -13.78948 0.0046680868 0.0026612034 0.0033148508 0.0080282062 -13.78948 0 1448100 -13.78948 -13.78948 -0.0021054589 -0.0029906751 -0.0022268103 -0.0010988911 -13.78948 0 1448117 -13.78948 -13.78948 -5.3397198e-06 3.9884873e-06 -1.6283944e-05 -3.7237023e-06 -13.78948 0 Loop time of 10.6114 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.788826985 -13.7894795044 -13.7894795044 Force two-norm initial, final = 0.109042 1.23983e-06 Force max component initial, final = 0.106057 3.57067e-07 Final line search alpha, max atom move = 0.5 1.78533e-07 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.285 | 10.285 | 10.285 | 0.0 | 96.92 Neigh | 0.098752 | 0.098752 | 0.098752 | 0.0 | 0.93 Comm | 0.06261 | 0.06261 | 0.06261 | 0.0 | 0.59 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.01 Other | | 0.1643 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137038 ave 137038 max 137038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137038 Ave neighs/atom = 1181.36 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 : 1448117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448117 -13.796388 -13.796388 -10.79761 2.7718691 -3.0356084 -32.129089 -13.796388 0 1448200 -13.797013 -13.797013 0.095203768 -0.025662896 -0.66125278 0.97252698 -13.797013 0 1448300 -13.797024 -13.797024 -0.021031236 -0.093084142 0.050154822 -0.020164389 -13.797024 0 1448400 -13.797025 -13.797025 -0.0025256807 0.024403754 -0.027990723 -0.0039900733 -13.797025 0 1448500 -13.797025 -13.797025 0.01053034 0.014027015 -0.0028789498 0.020442956 -13.797025 0 1448600 -13.797025 -13.797025 0.00038787441 0.00062544778 -0.0011102519 0.0016484273 -13.797025 0 1448700 -13.797025 -13.797025 0.00020631605 0.0013491086 -0.0015603661 0.00083020565 -13.797025 0 1448800 -13.797025 -13.797025 1.8400156e-05 4.4128044e-05 -2.2591226e-05 3.366365e-05 -13.797025 0 1448823 -13.797025 -13.797025 -8.1766914e-09 5.7896738e-08 -9.7902583e-08 1.547577e-08 -13.797025 0 Loop time of 10.6335 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7963881295 -13.797024725 -13.797024725 Force two-norm initial, final = 0.10694 3.734e-08 Force max component initial, final = 0.103997 9.35426e-09 Final line search alpha, max atom move = 0.5 4.67713e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.309 | 10.309 | 10.309 | 0.0 | 96.95 Neigh | 0.096523 | 0.096523 | 0.096523 | 0.0 | 0.91 Comm | 0.062336 | 0.062336 | 0.062336 | 0.0 | 0.59 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.01 Other | | 0.1649 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137326 ave 137326 max 137326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137326 Ave neighs/atom = 1183.84 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448823 -13.803157 -13.803157 -9.4558394 2.3083439 -2.7446827 -27.931179 -13.803157 0 1448900 -13.803634 -13.803634 -0.02822569 -1.14923 -0.1236743 1.1882272 -13.803634 0 1449000 -13.80364 -13.80364 0.066191149 0.41344995 -0.22605736 0.011180852 -13.80364 0 1449100 -13.803641 -13.803641 9.9952487e-05 0.1332605 0.011469664 -0.1444303 -13.803641 0 1449200 -13.803642 -13.803642 0.0027600073 0.064100114 -0.0041810652 -0.051639027 -13.803642 0 1449300 -13.803642 -13.803642 0.009551567 0.034471875 -0.042616072 0.036798898 -13.803642 0 1449400 -13.803642 -13.803642 -0.0089492817 -0.018149383 -0.0061658941 -0.0025325678 -13.803642 0 1449500 -13.803642 -13.803642 0.0079686772 -0.0059620139 0.018448837 0.011419208 -13.803642 0 1449600 -13.803642 -13.803642 -0.0032139916 -0.0026158583 -0.0026154942 -0.0044106221 -13.803642 0 1449700 -13.803642 -13.803642 -9.0173198e-06 1.3032266e-05 8.1997894e-06 -4.8284015e-05 -13.803642 0 1449800 -13.803642 -13.803642 3.5354487e-05 9.6878875e-05 6.9875545e-05 -6.0690959e-05 -13.803642 0 1449880 -13.803642 -13.803642 -1.4594286e-09 -3.8927967e-07 3.6515154e-07 1.9749842e-08 -13.803642 0 Loop time of 15.8175 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8031566382 -13.8036418925 -13.8036418925 Force two-norm initial, final = 0.0929843 1.01243e-08 Force max component initial, final = 0.0903723 2.12462e-09 Final line search alpha, max atom move = 0.5 1.06231e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.419 | 15.419 | 15.419 | 0.0 | 97.48 Neigh | 0.066551 | 0.066551 | 0.066551 | 0.0 | 0.42 Comm | 0.087934 | 0.087934 | 0.087934 | 0.0 | 0.56 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.01 Other | | 0.2427 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137310 ave 137310 max 137310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137310 Ave neighs/atom = 1183.71 Neighbor list builds = 36 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449880 -13.80793 -13.80793 -6.5580654 1.6517141 -2.0262845 -19.299626 -13.80793 0 1449900 -13.808128 -13.808128 1.805067 -2.7046868 4.0631576 4.0567302 -13.808128 0 1450000 -13.808157 -13.808157 0.018874912 0.038355663 -0.0083095059 0.02657858 -13.808157 0 1450100 -13.808157 -13.808157 0.01699606 0.022871928 0.0043373013 0.023778951 -13.808157 0 1450200 -13.808157 -13.808157 0.013891466 -0.015174252 0.033575206 0.023273445 -13.808157 0 1450300 -13.808157 -13.808157 -0.00017955944 0.0005802087 -0.0012650641 0.00014617708 -13.808157 0 1450400 -13.808157 -13.808157 0.00058755368 0.0014570521 -0.00027083513 0.00057644409 -13.808157 0 1450500 -13.808157 -13.808157 0.00010625968 9.1061916e-05 0.00013847019 8.9246944e-05 -13.808157 0 1450594 -13.808157 -13.808157 -7.845125e-09 1.9509614e-08 -1.7221032e-08 -2.5823956e-08 -13.808157 0 Loop time of 10.6808 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8079297667 -13.8081574764 -13.8081574764 Force two-norm initial, final = 0.0643014 3.52881e-09 Force max component initial, final = 0.0624231 6.91012e-10 Final line search alpha, max atom move = 0.5 3.45506e-10 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.415 | 10.415 | 10.415 | 0.0 | 97.51 Neigh | 0.04098 | 0.04098 | 0.04098 | 0.0 | 0.38 Comm | 0.059144 | 0.059144 | 0.059144 | 0.0 | 0.55 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.01 Other | | 0.165 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137334 ave 137334 max 137334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137334 Ave neighs/atom = 1183.91 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 : 1450594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450594 -13.809485 -13.809485 -2.0218911 0.69633491 -0.83700969 -5.9249984 -13.809485 0 1450600 -13.809499 -13.809499 -0.80663897 -1.0618302 -1.0685909 -0.28949581 -13.809499 0 1450700 -13.809506 -13.809506 0.018608456 0.025578211 9.248645e-05 0.030154672 -13.809506 0 1450800 -13.809506 -13.809506 0.0047626549 0.023285781 0.0029658687 -0.011963685 -13.809506 0 1450900 -13.809506 -13.809506 0.00012398516 6.4356498e-05 -3.0619105e-05 0.00033821809 -13.809506 0 1450952 -13.809506 -13.809506 -2.8319373e-06 3.9181766e-05 -4.9798401e-05 2.1208225e-06 -13.809506 0 Loop time of 5.3538 on 1 procs for 358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.809484746 -13.8095056305 -13.8095056305 Force two-norm initial, final = 0.019886 9.75392e-07 Force max component initial, final = 0.0191596 2.56384e-07 Final line search alpha, max atom move = 0.5 1.28192e-07 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2344 | 5.2344 | 5.2344 | 0.0 | 97.77 Neigh | 0.0073223 | 0.0073223 | 0.0073223 | 0.0 | 0.14 Comm | 0.029008 | 0.029008 | 0.029008 | 0.0 | 0.54 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.01 Other | | 0.08253 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137398 ave 137398 max 137398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137398 Ave neighs/atom = 1184.47 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450952 -13.807245 -13.807245 3.4168389 -0.34471073 0.62531783 9.9699097 -13.807245 0 1451000 -13.807296 -13.807296 0.067496559 -0.27946379 0.45873416 0.023219308 -13.807296 0 1451100 -13.807301 -13.807301 0.051794352 -0.16179062 0.33399829 -0.016824619 -13.807301 0 1451200 -13.807301 -13.807301 -0.015133901 -0.028523668 0.0018826215 -0.018760656 -13.807301 0 1451300 -13.807301 -13.807301 0.027379227 0.056313387 0.037638888 -0.011814594 -13.807301 0 1451400 -13.807301 -13.807301 9.0207769e-05 -0.00015151012 0.00021788989 0.00020424354 -13.807301 0 1451500 -13.807301 -13.807301 2.5684048e-05 0.0001701416 -4.9040752e-05 -4.4048709e-05 -13.807301 0 1451600 -13.807301 -13.807301 6.1157292e-05 -5.1761372e-05 0.00012583841 0.00010939483 -13.807301 0 1451700 -13.807301 -13.807301 -3.8672103e-07 -1.7801998e-07 1.7736295e-07 -1.1595061e-06 -13.807301 0 1451800 -13.807301 -13.807301 9.6205923e-09 3.6493104e-07 2.1590669e-07 -5.5197595e-07 -13.807301 0 1451900 -13.807301 -13.807301 1.1478137e-08 6.5694535e-08 1.4325986e-09 -3.2692722e-08 -13.807301 0 1452000 -13.807301 -13.807301 4.6386218e-11 3.4615518e-11 6.594692e-11 3.8596216e-11 -13.807301 0 1452100 -13.807301 -13.807301 2.3668064e-11 8.9084455e-11 -6.6544703e-12 -1.1425791e-11 -13.807301 0 1452125 -13.807301 -13.807301 9.1650422e-11 6.9049745e-11 1.9070977e-10 1.5191749e-11 -13.807301 0 Loop time of 17.4957 on 1 procs for 1173 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8072451584 -13.8073014744 -13.8073014744 Force two-norm initial, final = 0.0330171 6.84914e-13 Force max component initial, final = 0.0322374 6.1671e-13 Final line search alpha, max atom move = 1 6.1671e-13 Iterations, force evaluations = 1173 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.116 | 17.116 | 17.116 | 0.0 | 97.83 Neigh | 0.014747 | 0.014747 | 0.014747 | 0.0 | 0.08 Comm | 0.094403 | 0.094403 | 0.094403 | 0.0 | 0.54 Output | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.00 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.01 Other | | 0.2693 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137342 ave 137342 max 137342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137342 Ave neighs/atom = 1183.98 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 : 1452125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452125 -13.801771 -13.801771 8.3917494 -1.4320079 1.9872019 24.620054 -13.801771 0 1452200 -13.802079 -13.802079 0.34909533 1.004779 0.075913627 -0.033406622 -13.802079 0 1452300 -13.802092 -13.802092 -0.2048085 -0.63466554 -0.18238285 0.2026229 -13.802092 0 1452400 -13.802095 -13.802095 0.23054827 0.32309212 0.028362088 0.3401906 -13.802095 0 1452500 -13.802096 -13.802096 -0.081578847 -0.095885996 -0.31673798 0.16788743 -13.802096 0 1452600 -13.802096 -13.802096 -0.015419387 -0.01959168 -0.014633224 -0.012033256 -13.802096 0 1452700 -13.802096 -13.802096 0.0017174432 -0.0053757206 -0.0014241862 0.011952236 -13.802096 0 1452800 -13.802096 -13.802096 0.0029826591 0.0038214255 0.0036892557 0.001437296 -13.802096 0 1452900 -13.802096 -13.802096 -0.00335687 -0.0049095921 -0.0027303591 -0.0024306587 -13.802096 0 1453000 -13.802096 -13.802096 -1.9320893e-05 -2.2585351e-05 -1.6871121e-05 -1.8506206e-05 -13.802096 0 1453100 -13.802096 -13.802096 -7.5652878e-06 -5.8901175e-06 -6.2218961e-06 -1.058385e-05 -13.802096 0 1453200 -13.802096 -13.802096 5.4433093e-09 6.577759e-09 1.4015729e-08 -4.2635599e-09 -13.802096 0 1453268 -13.802096 -13.802096 -5.9496408e-08 -9.4243085e-08 -7.5309204e-08 -8.9369358e-09 -13.802096 0 Loop time of 17.0883 on 1 procs for 1143 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8017714824 -13.8020963452 -13.8020963452 Force two-norm initial, final = 0.0817123 3.91637e-10 Force max component initial, final = 0.0796169 3.04881e-10 Final line search alpha, max atom move = 1 3.04881e-10 Iterations, force evaluations = 1143 2283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.686 | 16.686 | 16.686 | 0.0 | 97.64 Neigh | 0.040826 | 0.040826 | 0.040826 | 0.0 | 0.24 Comm | 0.094057 | 0.094057 | 0.094057 | 0.0 | 0.55 Output | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.00 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.01 Other | | 0.2662 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137294 ave 137294 max 137294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137294 Ave neighs/atom = 1183.57 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 : 1453268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453268 -13.794404 -13.794404 11.707584 -2.4096671 2.8758218 34.656598 -13.794404 0 1453300 -13.794981 -13.794981 -0.84942066 0.15997859 -2.2127147 -0.4955259 -13.794981 0 1453400 -13.795011 -13.795011 -0.014992462 0.6654818 -0.56384865 -0.14661053 -13.795011 0 1453500 -13.795014 -13.795014 0.18111168 0.38498464 0.029436878 0.12891354 -13.795014 0 1453600 -13.795016 -13.795016 0.17148431 -0.063817268 0.32846219 0.24980801 -13.795016 0 1453700 -13.79502 -13.79502 0.024413585 -0.11029096 -0.012641021 0.19617274 -13.79502 0 1453800 -13.79502 -13.79502 -0.025602599 -0.05213318 -0.041108229 0.016433611 -13.79502 0 1453900 -13.79502 -13.79502 -0.012584177 0.0060838879 -0.041247333 -0.0025890848 -13.79502 0 1454000 -13.79502 -13.79502 -0.042861789 -0.017703066 -0.076237612 -0.034644687 -13.79502 0 1454100 -13.79502 -13.79502 0.0065836593 0.0096140349 0.0016781763 0.0084587668 -13.79502 0 1454200 -13.79502 -13.79502 -0.00012612608 0.00023297662 -0.00035133397 -0.00026002088 -13.79502 0 1454300 -13.79502 -13.79502 -0.00016155403 5.4985423e-06 -0.00079946449 0.00030930386 -13.79502 0 1454325 -13.79502 -13.79502 -9.6522713e-08 5.256179e-07 -1.1591372e-06 3.4395119e-07 -13.79502 0 Loop time of 15.8136 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.794404026 -13.7950204897 -13.7950204897 Force two-norm initial, final = 0.115125 2.30938e-07 Force max component initial, final = 0.112103 6.84454e-08 Final line search alpha, max atom move = 0.5 3.42227e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.438 | 15.438 | 15.438 | 0.0 | 97.63 Neigh | 0.041152 | 0.041152 | 0.041152 | 0.0 | 0.26 Comm | 0.087948 | 0.087948 | 0.087948 | 0.0 | 0.56 Output | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.00 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.01 Other | | 0.2447 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137246 ave 137246 max 137246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137246 Ave neighs/atom = 1183.16 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 : 1454325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454325 -13.786451 -13.786451 13.236677 -3.0276702 3.3046232 39.433079 -13.786451 0 1454400 -13.787208 -13.787208 0.33911507 0.12367952 -0.16768498 1.0613507 -13.787208 0 1454500 -13.787219 -13.787219 0.19558936 0.03338754 0.71064197 -0.15726144 -13.787219 0 1454600 -13.78722 -13.78722 0.020512258 0.097768808 -0.006827693 -0.029404342 -13.78722 0 1454700 -13.78722 -13.78722 -0.085628697 0.19367854 -0.35890613 -0.091658501 -13.78722 0 1454800 -13.78722 -13.78722 0.011318722 0.013939001 0.018345871 0.0016712946 -13.78722 0 1454900 -13.78722 -13.78722 4.3914164e-05 0.00015914031 7.7394332e-05 -0.00010479215 -13.78722 0 1454977 -13.78722 -13.78722 -3.770291e-06 1.1541707e-05 -1.6956619e-05 -5.8959616e-06 -13.78722 0 Loop time of 9.78711 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7864506024 -13.7872199792 -13.7872199792 Force two-norm initial, final = 0.131044 7.64742e-08 Force max component initial, final = 0.1276 5.4889e-08 Final line search alpha, max atom move = 1 5.4889e-08 Iterations, force evaluations = 652 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5166 | 9.5166 | 9.5166 | 0.0 | 97.24 Neigh | 0.06239 | 0.06239 | 0.06239 | 0.0 | 0.64 Comm | 0.055739 | 0.055739 | 0.055739 | 0.0 | 0.57 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.01 Other | | 0.1516 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137124 ave 137124 max 137124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137124 Ave neighs/atom = 1182.1 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 : 1454977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454977 -13.778779 -13.778779 13.132589 -3.4287978 3.2406683 39.585895 -13.778779 0 1455000 -13.779466 -13.779466 0.40511611 1.1280183 0.37693355 -0.28960355 -13.779466 0 1455100 -13.779541 -13.779541 -0.021532399 0.16113468 -0.017952837 -0.20777904 -13.779541 0 1455200 -13.779542 -13.779542 0.010165229 0.023036384 -0.0030786153 0.010537917 -13.779542 0 1455300 -13.779542 -13.779542 0.0081159377 0.0092396335 -0.012387723 0.027495902 -13.779542 0 1455400 -13.779542 -13.779542 -0.00048076753 -0.00034026549 -4.4715685e-05 -0.0010573214 -13.779542 0 1455500 -13.779542 -13.779542 -0.00028272583 -0.00042669421 -0.00018034677 -0.0002411365 -13.779542 0 1455600 -13.779542 -13.779542 -1.1496364e-07 -3.0453598e-07 -6.0709312e-07 5.6673816e-07 -13.779542 0 1455700 -13.779542 -13.779542 -2.4035205e-09 7.6538752e-10 -2.9772951e-08 2.1797002e-08 -13.779542 0 1455800 -13.779542 -13.779542 2.304726e-09 4.8061304e-09 4.1908359e-09 -2.0827882e-09 -13.779542 0 1455846 -13.779542 -13.779542 6.8481645e-10 8.1913117e-10 2.8679505e-11 1.2066387e-09 -13.779542 0 Loop time of 13.0529 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 = -13.778779202 -13.779541984 -13.779541984 Force two-norm initial, final = 0.131633 5.12891e-12 Force max component initial, final = 0.12815 3.906e-12 Final line search alpha, max atom move = 1 3.906e-12 Iterations, force evaluations = 869 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.717 | 12.717 | 12.717 | 0.0 | 97.43 Neigh | 0.058822 | 0.058822 | 0.058822 | 0.0 | 0.45 Comm | 0.073185 | 0.073185 | 0.073185 | 0.0 | 0.56 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.01 Other | | 0.2028 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137132 ave 137132 max 137132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137132 Ave neighs/atom = 1182.17 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 : 1455846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455846 -13.771851 -13.771851 12.089542 -3.4836331 2.9337677 36.818492 -13.771851 0 1455900 -13.772473 -13.772473 0.91656983 1.5647589 4.5289319 -3.3439813 -13.772473 0 1456000 -13.772506 -13.772506 -0.18769114 -0.084576971 -0.16195399 -0.31654245 -13.772506 0 1456100 -13.772506 -13.772506 0.0032289319 -5.0305307e-05 0.00091190144 0.0088251995 -13.772506 0 1456200 -13.772506 -13.772506 3.0514767e-05 -6.0537868e-05 0.00014847545 3.6067173e-06 -13.772506 0 1456300 -13.772506 -13.772506 -0.00033299745 -0.00058750609 -0.00059587873 0.00018439246 -13.772506 0 1456400 -13.772506 -13.772506 -7.3969521e-05 -9.3704395e-06 -1.3492942e-05 -0.00019904518 -13.772506 0 1456500 -13.772506 -13.772506 6.3737021e-06 9.0559757e-06 9.4322518e-06 6.3287888e-07 -13.772506 0 1456550 -13.772506 -13.772506 -4.9502247e-08 -4.5588241e-10 5.4467769e-09 -1.5349763e-07 -13.772506 0 Loop time of 10.5007 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7718513002 -13.7725060263 -13.7725060263 Force two-norm initial, final = 0.122493 1.30229e-09 Force max component initial, final = 0.119243 4.97111e-10 Final line search alpha, max atom move = 0.5 2.48556e-10 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.237 | 10.237 | 10.237 | 0.0 | 97.49 Neigh | 0.040632 | 0.040632 | 0.040632 | 0.0 | 0.39 Comm | 0.058597 | 0.058597 | 0.058597 | 0.0 | 0.56 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.01 Other | | 0.1635 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137052 ave 137052 max 137052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137052 Ave neighs/atom = 1181.48 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 : 1456550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456550 -13.765882 -13.765882 10.550115 -3.249316 2.5403012 32.35936 -13.765882 0 1456600 -13.766363 -13.766363 0.013967588 0.12940082 -0.045213685 -0.042284368 -13.766363 0 1456700 -13.766388 -13.766388 0.29513728 0.19388596 0.30323839 0.38828749 -13.766388 0 1456800 -13.766388 -13.766388 0.04077425 0.032444876 0.051656192 0.038221682 -13.766388 0 1456900 -13.766388 -13.766388 0.0077564037 -0.0049314128 0.0043527803 0.023847844 -13.766388 0 1457000 -13.766388 -13.766388 0.0021926974 0.0045497485 0.0025885855 -0.00056024194 -13.766388 0 1457100 -13.766388 -13.766388 -0.00020105883 -0.00093907315 -0.0031703962 0.0035062929 -13.766388 0 1457200 -13.766388 -13.766388 -0.0012120212 0.00049642322 -0.00080752852 -0.0033249582 -13.766388 0 1457300 -13.766388 -13.766388 -0.00055834328 0.00025780824 -0.001715504 -0.00021733405 -13.766388 0 1457400 -13.766388 -13.766388 1.0924551e-05 -2.7653453e-05 6.5069368e-06 5.3920169e-05 -13.766388 0 1457500 -13.766388 -13.766388 7.5906658e-05 6.609674e-05 8.3427327e-05 7.8195907e-05 -13.766388 0 1457600 -13.766388 -13.766388 1.8537183e-07 1.3169207e-06 6.6143966e-07 -1.4222449e-06 -13.766388 0 1457700 -13.766388 -13.766388 -3.9842338e-07 -8.7906342e-07 -1.0067996e-06 6.9059289e-07 -13.766388 0 1457727 -13.766388 -13.766388 5.4554788e-08 1.1131417e-07 1.6415099e-07 -1.1180079e-07 -13.766388 0 Loop time of 17.556 on 1 procs for 1177 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7658824876 -13.7663878383 -13.7663878383 Force two-norm initial, final = 0.107704 7.39318e-10 Force max component initial, final = 0.104845 5.32028e-10 Final line search alpha, max atom move = 1 5.32028e-10 Iterations, force evaluations = 1177 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.131 | 17.131 | 17.131 | 0.0 | 97.58 Neigh | 0.055076 | 0.055076 | 0.055076 | 0.0 | 0.31 Comm | 0.096527 | 0.096527 | 0.096527 | 0.0 | 0.55 Output | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.00 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.01 Other | | 0.2721 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136997 ave 136997 max 136997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136997 Ave neighs/atom = 1181.01 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 : 1457727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457727 -13.760955 -13.760955 8.7720904 -2.8110965 2.092414 27.034954 -13.760955 0 1457800 -13.761303 -13.761303 0.1250723 0.097130354 0.11368911 0.16439745 -13.761303 0 1457900 -13.76131 -13.76131 -0.0044385423 0.0092978928 -0.0081201826 -0.014493337 -13.76131 0 1458000 -13.76131 -13.76131 -0.01110659 0.018697435 0.029692923 -0.081710129 -13.76131 0 1458100 -13.76131 -13.76131 0.00584466 -0.0034607482 0.012025539 0.008969189 -13.76131 0 1458200 -13.76131 -13.76131 -0.0047000154 -0.0087541975 -0.00092356101 -0.0044222878 -13.76131 0 1458300 -13.76131 -13.76131 0.00075457125 0.00071403829 0.00069134828 0.00085832719 -13.76131 0 1458400 -13.76131 -13.76131 -0.000182361 0.00038313679 -0.00050792363 -0.00042229615 -13.76131 0 1458500 -13.76131 -13.76131 -0.00054119495 -0.00057062453 -0.00095609552 -9.6864788e-05 -13.76131 0 1458600 -13.76131 -13.76131 -3.2542432e-05 2.7677504e-05 -3.6274713e-05 -8.9030089e-05 -13.76131 0 1458700 -13.76131 -13.76131 -2.1077204e-06 -1.4163467e-05 1.1482474e-05 -3.6421679e-06 -13.76131 0 1458784 -13.76131 -13.76131 4.7844827e-08 -9.0298814e-07 1.7687083e-07 8.6965179e-07 -13.76131 0 Loop time of 15.7556 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7609554823 -13.7613098454 -13.7613098454 Force two-norm initial, final = 0.0900053 1.23644e-07 Force max component initial, final = 0.0876265 3.24594e-08 Final line search alpha, max atom move = 0.5 1.62297e-08 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.381 | 15.381 | 15.381 | 0.0 | 97.62 Neigh | 0.043919 | 0.043919 | 0.043919 | 0.0 | 0.28 Comm | 0.086411 | 0.086411 | 0.086411 | 0.0 | 0.55 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.01 Other | | 0.2433 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136949 ave 136949 max 136949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136949 Ave neighs/atom = 1180.59 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 : 1458784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458784 -13.757092 -13.757092 6.848726 -2.3651109 1.6002352 21.311053 -13.757092 0 1458800 -13.75728 -13.75728 0.10129104 7.4208068 -3.5888458 -3.5280878 -13.75728 0 1458900 -13.757314 -13.757314 0.018758168 0.12383084 -0.012923941 -0.054632398 -13.757314 0 1459000 -13.757314 -13.757314 -0.018337995 -0.036523875 -0.14849662 0.13000651 -13.757314 0 1459100 -13.757314 -13.757314 -0.012739016 0.023927293 -0.053767089 -0.0083772512 -13.757314 0 1459200 -13.757314 -13.757314 -0.0012770511 0.0013598312 0.00048673596 -0.0056777206 -13.757314 0 1459300 -13.757314 -13.757314 -0.0024841224 -0.003279525 -0.014516445 0.010343603 -13.757314 0 1459400 -13.757314 -13.757314 0.0036256735 0.0063786108 0.0042284111 0.00026999867 -13.757314 0 1459500 -13.757314 -13.757314 -0.0002013309 -0.00019586317 -0.00033733967 -7.0789871e-05 -13.757314 0 1459600 -13.757314 -13.757314 -6.1633833e-05 -0.00040504433 2.3707753e-05 0.00019643508 -13.757314 0 1459700 -13.757314 -13.757314 0.00032008298 0.00012550396 0.00047638831 0.00035835667 -13.757314 0 1459800 -13.757314 -13.757314 -0.00011131404 -8.352833e-05 -0.00016987464 -8.0539152e-05 -13.757314 0 1459846 -13.757314 -13.757314 7.6580775e-09 3.0094548e-06 -4.8110837e-07 -2.5053722e-06 -13.757314 0 Loop time of 15.7988 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7570919543 -13.7573142994 -13.7573142994 Force two-norm initial, final = 0.0709901 3.69033e-08 Force max component initial, final = 0.0690962 9.7603e-09 Final line search alpha, max atom move = 0.5 4.88015e-09 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.43 | 15.43 | 15.43 | 0.0 | 97.67 Neigh | 0.036659 | 0.036659 | 0.036659 | 0.0 | 0.23 Comm | 0.086571 | 0.086571 | 0.086571 | 0.0 | 0.55 Output | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.00 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.01 Other | | 0.2442 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136917 ave 136917 max 136917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136917 Ave neighs/atom = 1180.32 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 : 1459846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459846 -13.754283 -13.754283 4.9702039 -1.7296307 1.1539192 15.486323 -13.754283 0 1459900 -13.7544 -13.7544 -0.77384411 -1.2587602 0.088862174 -1.1516343 -13.7544 0 1460000 -13.754402 -13.754402 -0.056402637 -0.055670904 -0.076109231 -0.037427776 -13.754402 0 1460100 -13.754403 -13.754403 -0.0072813806 -0.013651652 -0.0029387006 -0.0052537894 -13.754403 0 1460200 -13.754403 -13.754403 1.0410918e-05 -3.219803e-05 9.9195149e-05 -3.5764366e-05 -13.754403 0 1460300 -13.754403 -13.754403 -8.5580694e-06 -0.00048335796 -0.0003549877 0.00081267145 -13.754403 0 1460400 -13.754403 -13.754403 -1.8005855e-06 -2.8990896e-06 -1.7248231e-06 -7.7784365e-07 -13.754403 0 1460500 -13.754403 -13.754403 -5.9534005e-09 -4.7952394e-09 -3.2517066e-09 -9.8132554e-09 -13.754403 0 1460504 -13.754403 -13.754403 -7.9876363e-10 1.3166505e-08 -3.5436903e-09 -1.2019105e-08 -13.754403 0 Loop time of 9.83923 on 1 procs for 658 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7542833764 -13.7544025085 -13.7544025085 Force two-norm initial, final = 0.0515922 6.83066e-11 Force max component initial, final = 0.0502238 4.27094e-11 Final line search alpha, max atom move = 1 4.27094e-11 Iterations, force evaluations = 658 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6046 | 9.6046 | 9.6046 | 0.0 | 97.62 Neigh | 0.025846 | 0.025846 | 0.025846 | 0.0 | 0.26 Comm | 0.054807 | 0.054807 | 0.054807 | 0.0 | 0.56 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.01 Other | | 0.1531 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136917 ave 136917 max 136917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136917 Ave neighs/atom = 1180.32 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 : 1460504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460504 -13.752515 -13.752515 3.1101692 -1.1093882 0.73331824 9.7065775 -13.752515 0 1460600 -13.752562 -13.752562 0.067369673 0.066274139 -0.0018994104 0.13773429 -13.752562 0 1460700 -13.752562 -13.752562 0.025898871 0.010978738 0.083328229 -0.016610354 -13.752562 0 1460800 -13.752562 -13.752562 0.026218666 -0.00035028472 0.029828938 0.049177344 -13.752562 0 1460900 -13.752563 -13.752563 0.010146306 0.0075059796 0.014494851 0.0084380872 -13.752563 0 1461000 -13.752563 -13.752563 -0.00011229737 0.01234581 -0.010012425 -0.0026702773 -13.752563 0 1461100 -13.752563 -13.752563 -0.001034811 -0.0025789537 -0.0015256271 0.001000148 -13.752563 0 1461200 -13.752563 -13.752563 6.6526279e-05 7.8884349e-05 5.8369711e-05 6.2324778e-05 -13.752563 0 1461220 -13.752563 -13.752563 1.1146958e-05 -3.1886815e-06 3.1635872e-05 4.993684e-06 -13.752563 0 Loop time of 10.6761 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7525148521 -13.7525625616 -13.7525625616 Force two-norm initial, final = 0.0323527 2.24973e-07 Force max component initial, final = 0.0314855 1.0263e-07 Final line search alpha, max atom move = 0.5 5.13148e-08 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.435 | 10.435 | 10.435 | 0.0 | 97.74 Neigh | 0.015056 | 0.015056 | 0.015056 | 0.0 | 0.14 Comm | 0.05863 | 0.05863 | 0.05863 | 0.0 | 0.55 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.01 Other | | 0.1666 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136989 ave 136989 max 136989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136989 Ave neighs/atom = 1180.94 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 : 1461220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461220 -13.751772 -13.751772 1.2889279 -0.48883928 0.30445114 4.051172 -13.751772 0 1461300 -13.751781 -13.751781 0.005989724 0.014012779 0.0064162062 -0.0024598136 -13.751781 0 1461400 -13.751781 -13.751781 0.0010789468 0.00078731469 0.0011895417 0.001259984 -13.751781 0 1461450 -13.751781 -13.751781 0.0006536602 0.0001224021 0.00079135314 0.0010472254 -13.751781 0 Loop time of 3.43703 on 1 procs for 230 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7517722901 -13.7517808539 -13.7517808539 Force two-norm initial, final = 0.0135165 4.33839e-06 Force max component initial, final = 0.0131425 3.39733e-06 Final line search alpha, max atom move = 1 3.39733e-06 Iterations, force evaluations = 230 459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3572 | 3.3572 | 3.3572 | 0.0 | 97.68 Neigh | 0.0073311 | 0.0073311 | 0.0073311 | 0.0 | 0.21 Comm | 0.018862 | 0.018862 | 0.018862 | 0.0 | 0.55 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Other | | 0.05338 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136851 ave 136851 max 136851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136851 Ave neighs/atom = 1179.75 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461450 -13.75205 -13.75205 -0.39561391 0.24143456 -0.072034118 -1.3562422 -13.75205 0 1461500 -13.752051 -13.752051 -0.010159494 -0.042748649 0.051260254 -0.038990087 -13.752051 0 1461600 -13.752051 -13.752051 -0.016151688 -0.011563747 -0.042044879 0.0051535602 -13.752051 0 1461700 -13.752051 -13.752051 -0.0023633374 -0.00073826323 -0.005160258 -0.001191491 -13.752051 0 1461800 -13.752051 -13.752051 -6.1817098e-05 0.0010805794 -7.9131298e-05 -0.0011868994 -13.752051 0 1461900 -13.752051 -13.752051 0.00092451844 0.00026603275 0.00129798 0.0012095426 -13.752051 0 1462000 -13.752051 -13.752051 -1.8942855e-05 -4.6365372e-05 6.1449301e-05 -7.1912493e-05 -13.752051 0 1462100 -13.752051 -13.752051 -1.0063845e-05 -1.0385951e-05 -1.8687609e-05 -1.1179734e-06 -13.752051 0 1462156 -13.752051 -13.752051 -2.4646545e-09 -3.0162679e-09 -3.9425633e-09 -4.3513221e-10 -13.752051 0 Loop time of 10.512 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7520501333 -13.7520511334 -13.7520511334 Force two-norm initial, final = 0.00455765 1.32942e-09 Force max component initial, final = 0.00440005 3.40899e-10 Final line search alpha, max atom move = 0.5 1.7045e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.289 | 10.289 | 10.289 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057508 | 0.057508 | 0.057508 | 0.0 | 0.55 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.01 Other | | 0.1642 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136851 ave 136851 max 136851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136851 Ave neighs/atom = 1179.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462156 -13.753352 -13.753352 -2.1351336 0.80764101 -0.49239477 -6.7206469 -13.753352 0 1462200 -13.753374 -13.753374 -0.75488215 -0.65885836 -0.41239685 -1.1933912 -13.753374 0 1462300 -13.753375 -13.753375 -0.21502242 -0.16335658 -0.37213098 -0.1095797 -13.753375 0 1462400 -13.753376 -13.753376 -0.082369415 -0.12260635 0.018450456 -0.14295235 -13.753376 0 1462500 -13.753376 -13.753376 -0.027238243 -0.0044031206 -0.046951562 -0.030360046 -13.753376 0 1462600 -13.753376 -13.753376 0.0044716884 0.017564337 0.0098200536 -0.013969325 -13.753376 0 1462700 -13.753376 -13.753376 0.0013131893 -0.00051070303 0.0041709737 0.00027929723 -13.753376 0 1462800 -13.753376 -13.753376 6.8809349e-05 6.8766427e-06 6.9169673e-05 0.00013038173 -13.753376 0 1462871 -13.753376 -13.753376 -7.0844819e-09 -8.7614842e-06 -7.2396998e-06 1.597993e-05 -13.753376 0 Loop time of 10.6315 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7533518875 -13.7533759938 -13.7533759938 Force two-norm initial, final = 0.0224118 8.72208e-08 Force max component initial, final = 0.0218034 5.18428e-08 Final line search alpha, max atom move = 0.5 2.59214e-08 Iterations, force evaluations = 715 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.395 | 10.395 | 10.395 | 0.0 | 97.78 Neigh | 0.01112 | 0.01112 | 0.01112 | 0.0 | 0.10 Comm | 0.058295 | 0.058295 | 0.058295 | 0.0 | 0.55 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.01 Other | | 0.166 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136771 ave 136771 max 136771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136771 Ave neighs/atom = 1179.06 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 : 1462871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462871 -13.755689 -13.755689 -3.8474631 1.3603829 -0.89379741 -12.008975 -13.755689 0 1462900 -13.755756 -13.755756 0.6048191 0.7120117 0.32355706 0.77888853 -13.755756 0 1463000 -13.755761 -13.755761 0.22977326 0.42859806 0.28438818 -0.023666454 -13.755761 0 1463100 -13.755763 -13.755763 0.15851209 0.028712908 0.27733101 0.16949233 -13.755763 0 1463200 -13.755765 -13.755765 0.12132854 0.12667759 0.015043231 0.2222648 -13.755765 0 1463300 -13.755767 -13.755767 0.0064674878 0.013837771 -0.01250655 0.018071242 -13.755767 0 1463400 -13.755767 -13.755767 0.00010957465 5.6677085e-05 1.0348257e-05 0.00026169861 -13.755767 0 1463500 -13.755767 -13.755767 3.8731403e-06 3.2699566e-06 5.4731187e-06 2.8763456e-06 -13.755767 0 1463577 -13.755767 -13.755767 1.2300134e-09 -2.1578668e-08 3.8395612e-08 -1.3126904e-08 -13.755767 0 Loop time of 10.5132 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7556894335 -13.7557666962 -13.7557666962 Force two-norm initial, final = 0.0400067 2.17846e-09 Force max component initial, final = 0.0389566 4.42333e-10 Final line search alpha, max atom move = 0.5 2.21167e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.277 | 10.277 | 10.277 | 0.0 | 97.76 Neigh | 0.014642 | 0.014642 | 0.014642 | 0.0 | 0.14 Comm | 0.057476 | 0.057476 | 0.057476 | 0.0 | 0.55 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.01 Other | | 0.1628 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136795 ave 136795 max 136795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136795 Ave neighs/atom = 1179.27 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 : 1463577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463577 -13.759077 -13.759077 -5.452599 1.8741085 -1.2744077 -16.957498 -13.759077 0 1463600 -13.759217 -13.759217 0.51259082 0.46010274 0.43096679 0.64670294 -13.759217 0 1463700 -13.759235 -13.759235 0.0086100828 -0.0047876471 0.004106059 0.026511836 -13.759235 0 1463800 -13.759235 -13.759235 0.057440265 0.094161478 0.024268143 0.053891175 -13.759235 0 1463900 -13.759235 -13.759235 0.0035863189 0.018411688 -0.0080677221 0.00041499048 -13.759235 0 1464000 -13.759235 -13.759235 0.0029986981 0.0073374677 -0.0011737365 0.0028323631 -13.759235 0 1464100 -13.759235 -13.759235 0.0011849203 0.001605007 0.0021635862 -0.00021383222 -13.759235 0 1464200 -13.759235 -13.759235 0.00028311366 -0.00031621565 0.00042447187 0.00074108477 -13.759235 0 1464300 -13.759235 -13.759235 -0.00020487722 0.00039743491 -0.00078126206 -0.0002308045 -13.759235 0 1464400 -13.759235 -13.759235 -4.8453305e-05 -6.5053772e-05 -3.171204e-05 -4.8594104e-05 -13.759235 0 1464500 -13.759235 -13.759235 -1.2526439e-05 -1.0060871e-05 -1.4025938e-05 -1.3492507e-05 -13.759235 0 1464600 -13.759235 -13.759235 -5.6977752e-06 -3.3983166e-06 -3.4541338e-06 -1.0240875e-05 -13.759235 0 1464670 -13.759235 -13.759235 5.3603511e-06 5.2594273e-06 3.5910324e-06 7.2305936e-06 -13.759235 0 Loop time of 16.2262 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 = -13.7590768078 -13.7592353901 -13.7592353901 Force two-norm initial, final = 0.0564879 3.13254e-08 Force max component initial, final = 0.0550006 2.34521e-08 Final line search alpha, max atom move = 1 2.34521e-08 Iterations, force evaluations = 1093 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.848 | 15.848 | 15.848 | 0.0 | 97.67 Neigh | 0.036408 | 0.036408 | 0.036408 | 0.0 | 0.22 Comm | 0.089182 | 0.089182 | 0.089182 | 0.0 | 0.55 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.00 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.01 Other | | 0.2514 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136843 ave 136843 max 136843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136843 Ave neighs/atom = 1179.68 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 : 1464670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464670 -13.763524 -13.763524 -6.9775326 2.3431415 -1.6217802 -21.653959 -13.763524 0 1464700 -13.763762 -13.763762 0.70989497 0.44109837 1.2038656 0.48472097 -13.763762 0 1464800 -13.763789 -13.763789 -0.11795348 -0.094942095 -0.2151222 -0.043796148 -13.763789 0 1464900 -13.763789 -13.763789 -0.042918592 -0.10837716 -0.0027352483 -0.017643365 -13.763789 0 1465000 -13.76379 -13.76379 -0.026729916 -0.047234422 -0.024867858 -0.0080874679 -13.76379 0 1465100 -13.76379 -13.76379 -0.00023869628 0.0012035175 -0.00018522038 -0.001734386 -13.76379 0 1465200 -13.76379 -13.76379 0.00012686584 0.00025446481 -5.0365996e-05 0.00017649871 -13.76379 0 1465300 -13.76379 -13.76379 1.5218128e-06 6.3717466e-07 2.0630652e-06 1.8651986e-06 -13.76379 0 1465386 -13.76379 -13.76379 -7.2881281e-10 -2.1766855e-09 -1.588942e-08 1.5879667e-08 -13.76379 0 Loop time of 10.6593 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7635240143 -13.7637895495 -13.7637895495 Force two-norm initial, final = 0.0721197 9.04938e-10 Force max component initial, final = 0.0702174 2.25197e-10 Final line search alpha, max atom move = 0.5 1.12599e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.379 | 10.379 | 10.379 | 0.0 | 97.37 Neigh | 0.054753 | 0.054753 | 0.054753 | 0.0 | 0.51 Comm | 0.059928 | 0.059928 | 0.059928 | 0.0 | 0.56 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.01 Other | | 0.1652 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136883 ave 136883 max 136883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136883 Ave neighs/atom = 1180.03 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465386 -13.769019 -13.769019 -8.5020565 2.6060318 -1.9933419 -26.11886 -13.769019 0 1465400 -13.769344 -13.769344 1.57007 6.8959483 6.4341167 -8.6198551 -13.769344 0 1465500 -13.769403 -13.769403 0.30766051 0.059342348 0.45610549 0.40753368 -13.769403 0 1465600 -13.769408 -13.769408 -0.068816036 -0.049037103 0.10070019 -0.25811119 -13.769408 0 1465700 -13.76941 -13.76941 -0.12108861 0.1711825 -0.30103695 -0.23341137 -13.76941 0 1465800 -13.769411 -13.769411 -0.00045595945 -0.001246142 0.028342975 -0.028464711 -13.769411 0 1465900 -13.769411 -13.769411 0.0019417226 0.0027626591 0.0036361087 -0.00057359991 -13.769411 0 1466000 -13.769411 -13.769411 -2.0666189e-05 0.00020038997 7.5929936e-05 -0.00033831847 -13.769411 0 1466018 -13.769411 -13.769411 8.9242352e-05 -0.0001311038 8.8774219e-05 0.00031005663 -13.769411 0 Loop time of 9.45619 on 1 procs for 632 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7690186241 -13.7694112558 -13.7694112558 Force two-norm initial, final = 0.0869141 1.1548e-06 Force max component initial, final = 0.0846713 1.00515e-06 Final line search alpha, max atom move = 1 1.00515e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1988 | 9.1988 | 9.1988 | 0.0 | 97.28 Neigh | 0.055064 | 0.055064 | 0.055064 | 0.0 | 0.58 Comm | 0.054452 | 0.054452 | 0.054452 | 0.0 | 0.58 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.00 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.01 Other | | 0.1471 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137002 ave 137002 max 137002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137002 Ave neighs/atom = 1181.05 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466018 -13.775498 -13.775498 -9.7999684 2.7983087 -2.3116726 -29.886541 -13.775498 0 1466100 -13.776021 -13.776021 0.39761243 3.1158578 -1.0730401 -0.84998042 -13.776021 0 1466200 -13.776024 -13.776024 -0.017332035 0.0069780189 -0.0081178012 -0.050856324 -13.776024 0 1466300 -13.776024 -13.776024 0.0030929393 -0.012780306 0.0090959676 0.012963156 -13.776024 0 1466400 -13.776024 -13.776024 0.00055967356 0.00087088369 0.00082465805 -1.6521067e-05 -13.776024 0 1466500 -13.776024 -13.776024 -0.00040655814 -0.0014542856 -0.0014193355 0.0016539466 -13.776024 0 1466600 -13.776024 -13.776024 -1.2679446e-05 1.2788198e-06 2.4158566e-06 -4.1733016e-05 -13.776024 0 1466700 -13.776024 -13.776024 1.3232453e-06 1.2121412e-06 1.1493651e-06 1.6082296e-06 -13.776024 0 1466724 -13.776024 -13.776024 5.9118509e-10 -2.0095845e-09 3.3932983e-09 3.8984147e-10 -13.776024 0 Loop time of 10.5627 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7754981186 -13.7760238492 -13.7760238492 Force two-norm initial, final = 0.099401 7.83173e-10 Force max component initial, final = 0.0968514 1.89262e-10 Final line search alpha, max atom move = 0.5 9.46311e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.278 | 10.278 | 10.278 | 0.0 | 97.31 Neigh | 0.058534 | 0.058534 | 0.058534 | 0.0 | 0.55 Comm | 0.060424 | 0.060424 | 0.060424 | 0.0 | 0.57 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.01 Other | | 0.1648 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137098 ave 137098 max 137098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137098 Ave neighs/atom = 1181.88 Neighbor list builds = 31 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 : 1466724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466724 -13.782797 -13.782797 -10.781108 2.8599127 -2.5875104 -32.615728 -13.782797 0 1466800 -13.783428 -13.783428 0.11271779 -0.21851221 0.2288294 0.32783619 -13.783428 0 1466900 -13.783436 -13.783436 0.10712376 0.15599651 0.12609985 0.039274928 -13.783436 0 1467000 -13.783436 -13.783436 -0.05229817 -0.038600278 -0.065725008 -0.052569223 -13.783436 0 1467100 -13.783437 -13.783437 0.035951027 0.091144917 0.015519204 0.0011889599 -13.783437 0 1467200 -13.783437 -13.783437 0.0081009344 0.045329266 -0.024022908 0.002996446 -13.783437 0 1467300 -13.783437 -13.783437 -0.01817352 -0.0044770437 -0.021371193 -0.028672324 -13.783437 0 1467400 -13.783437 -13.783437 -0.002121303 0.0043639493 -0.0077266823 -0.0030011761 -13.783437 0 1467500 -13.783437 -13.783437 0.00088416279 0.0022811061 0.00069838752 -0.00032700525 -13.783437 0 1467600 -13.783437 -13.783437 -0.0013180788 0.00092694073 -0.00091317869 -0.0039679984 -13.783437 0 1467700 -13.783437 -13.783437 -0.00027413002 -9.1971511e-05 -0.00076241875 3.2000197e-05 -13.783437 0 1467800 -13.783437 -13.783437 -0.00011874091 -0.00025842693 -0.00027279097 0.00017499518 -13.783437 0 1467900 -13.783437 -13.783437 7.3284176e-07 -6.8137084e-06 -1.2857751e-05 2.1869984e-05 -13.783437 0 1468000 -13.783437 -13.783437 1.0310999e-06 -3.8430663e-07 1.695243e-07 3.308082e-06 -13.783437 0 1468100 -13.783437 -13.783437 1.1869228e-06 5.357357e-07 4.0176331e-07 2.6232693e-06 -13.783437 0 1468132 -13.783437 -13.783437 -8.1841475e-10 1.921164e-09 -3.4108089e-09 -9.6559936e-10 -13.783437 0 Loop time of 21.0371 on 1 procs for 1408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7827966732 -13.7834366321 -13.7834366321 Force two-norm initial, final = 0.108438 3.17148e-10 Force max component initial, final = 0.105654 6.8325e-11 Final line search alpha, max atom move = 0.5 3.41625e-11 Iterations, force evaluations = 1408 2811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.524 | 20.524 | 20.524 | 0.0 | 97.56 Neigh | 0.066156 | 0.066156 | 0.066156 | 0.0 | 0.31 Comm | 0.11726 | 0.11726 | 0.11726 | 0.0 | 0.56 Output | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.00 Modify | 0.0013278 | 0.0013278 | 0.0013278 | 0.0 | 0.01 Other | | 0.3278 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137074 ave 137074 max 137074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137074 Ave neighs/atom = 1181.67 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 : 1468132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468132 -13.790567 -13.790567 -11.212534 2.7038422 -2.7239073 -33.617537 -13.790567 0 1468200 -13.791228 -13.791228 -2.487024 -3.0905316 -1.5228211 -2.8477191 -13.791228 0 1468300 -13.791256 -13.791256 0.23845151 0.31137855 0.44509253 -0.041116536 -13.791256 0 1468400 -13.79126 -13.79126 -0.074845058 0.011164449 -0.20453495 -0.031164668 -13.79126 0 1468500 -13.79126 -13.79126 0.016265075 0.22444498 -0.075566817 -0.10008294 -13.79126 0 1468600 -13.79126 -13.79126 0.032494226 0.07405195 -0.018978523 0.042409252 -13.79126 0 1468700 -13.79126 -13.79126 0.002080453 0.00083227178 0.0031630807 0.0022460064 -13.79126 0 1468800 -13.79126 -13.79126 0.00019875484 0.00040114572 0.00070740752 -0.00051228871 -13.79126 0 1468847 -13.79126 -13.79126 7.3344095e-06 1.000868e-05 4.2379245e-06 7.7566238e-06 -13.79126 0 Loop time of 10.7771 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7905666031 -13.7912601908 -13.7912601908 Force two-norm initial, final = 0.111723 1.83472e-07 Force max component initial, final = 0.108852 3.23895e-08 Final line search alpha, max atom move = 0.5 1.61947e-08 Iterations, force evaluations = 715 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.424 | 10.424 | 10.424 | 0.0 | 96.72 Neigh | 0.12124 | 0.12124 | 0.12124 | 0.0 | 1.12 Comm | 0.064282 | 0.064282 | 0.064282 | 0.0 | 0.60 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.01 Other | | 0.167 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137198 ave 137198 max 137198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137198 Ave neighs/atom = 1182.74 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 : 1468847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468847 -13.798179 -13.798179 -10.775392 2.2936794 -2.6203291 -31.999527 -13.798179 0 1468900 -13.798792 -13.798792 2.0069093 -1.6250068 5.191986 2.4537488 -13.798792 0 1469000 -13.798814 -13.798814 0.023682625 -0.024725869 -0.12925735 0.2250311 -13.798814 0 1469100 -13.798814 -13.798814 -0.10633605 -0.044569258 -0.00014540112 -0.2742935 -13.798814 0 1469200 -13.798815 -13.798815 0.053273219 0.52441608 -0.065085851 -0.29951057 -13.798815 0 1469300 -13.798815 -13.798815 -0.0085758353 -7.2835964e-05 0.0041320678 -0.029786738 -13.798815 0 1469400 -13.798815 -13.798815 0.00071574984 0.0024311775 0.00010737872 -0.00039130671 -13.798815 0 1469500 -13.798815 -13.798815 2.0736509e-05 1.1515391e-05 3.7220632e-05 1.3473506e-05 -13.798815 0 1469553 -13.798815 -13.798815 -1.1672502e-07 -2.1572564e-07 -3.4880692e-08 -9.9568716e-08 -13.798815 0 Loop time of 10.605 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7981794948 -13.7988147774 -13.7988147774 Force two-norm initial, final = 0.106285 3.44588e-08 Force max component initial, final = 0.103568 7.72609e-09 Final line search alpha, max atom move = 0.5 3.86304e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.317 | 10.317 | 10.317 | 0.0 | 97.28 Neigh | 0.062414 | 0.062414 | 0.062414 | 0.0 | 0.59 Comm | 0.060457 | 0.060457 | 0.060457 | 0.0 | 0.57 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.01 Other | | 0.1646 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137246 ave 137246 max 137246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137246 Ave neighs/atom = 1183.16 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469553 -13.804648 -13.804648 -8.9643535 1.6477906 -2.1170206 -26.42383 -13.804648 0 1469600 -13.805064 -13.805064 -0.64799907 0.28428144 -1.2031551 -1.0251236 -13.805064 0 1469700 -13.805082 -13.805082 0.044700945 0.093707432 0.12586305 -0.085467644 -13.805082 0 1469800 -13.805082 -13.805082 0.066282721 0.053499146 0.026418625 0.11893039 -13.805082 0 1469900 -13.805082 -13.805082 -0.042679927 -0.074580902 -0.059851718 0.0063928405 -13.805082 0 1470000 -13.805082 -13.805082 0.052926163 0.051871347 0.045591338 0.061315805 -13.805082 0 1470100 -13.805082 -13.805082 0.0078969463 -0.019174467 0.0040517103 0.038813595 -13.805082 0 1470200 -13.805082 -13.805082 -0.00089342441 -0.0036748218 -0.0014510864 0.0024456349 -13.805082 0 1470300 -13.805082 -13.805082 -5.4494273e-06 -4.9017798e-05 -8.9464431e-05 0.00012213395 -13.805082 0 1470400 -13.805082 -13.805082 0.00012620678 1.6849258e-05 -0.00020045139 0.00056222246 -13.805082 0 1470500 -13.805082 -13.805082 1.2505751e-07 9.7371508e-08 1.2431255e-07 1.5348847e-07 -13.805082 0 1470521 -13.805082 -13.805082 2.3277979e-08 1.0276986e-08 -3.8861835e-09 6.3443135e-08 -13.805082 0 Loop time of 14.4374 on 1 procs for 968 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8046476725 -13.8050820998 -13.8050820998 Force two-norm initial, final = 0.0877117 3.63028e-10 Force max component initial, final = 0.0854871 2.05268e-10 Final line search alpha, max atom move = 1 2.05268e-10 Iterations, force evaluations = 968 1933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.083 | 14.083 | 14.083 | 0.0 | 97.55 Neigh | 0.050471 | 0.050471 | 0.050471 | 0.0 | 0.35 Comm | 0.079661 | 0.079661 | 0.079661 | 0.0 | 0.55 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.01 Other | | 0.223 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137326 ave 137326 max 137326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137326 Ave neighs/atom = 1183.84 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 : 1470521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470521 -13.808703 -13.808703 -5.5314531 0.77581372 -1.1863654 -16.183808 -13.808703 0 1470600 -13.808858 -13.808858 -0.19162882 -0.60425252 0.18680741 -0.15744134 -13.808858 0 1470700 -13.808861 -13.808861 0.11924473 -0.0061206476 -0.033456559 0.3973114 -13.808861 0 1470800 -13.808862 -13.808862 0.076561402 -0.055141449 0.13950698 0.14531868 -13.808862 0 1470900 -13.808862 -13.808862 0.0017581457 -0.051930121 0.075690374 -0.018485817 -13.808862 0 1471000 -13.808863 -13.808863 0.010514932 0.017280041 0.0057488552 0.0085159001 -13.808863 0 1471100 -13.808863 -13.808863 0.00012460791 -5.6561839e-05 2.7351057e-05 0.0004030345 -13.808863 0 1471200 -13.808863 -13.808863 -3.4341529e-07 -2.0056668e-05 5.011269e-06 1.4015153e-05 -13.808863 0 1471256 -13.808863 -13.808863 -1.1030282e-08 3.4280446e-07 -4.7989056e-08 -3.2790625e-07 -13.808863 0 Loop time of 10.9458 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8087030509 -13.8088625035 -13.8088625035 Force two-norm initial, final = 0.0536538 3.04606e-09 Force max component initial, final = 0.0523414 1.10839e-09 Final line search alpha, max atom move = 0.5 5.54195e-10 Iterations, force evaluations = 735 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.668 | 10.668 | 10.668 | 0.0 | 97.46 Neigh | 0.047752 | 0.047752 | 0.047752 | 0.0 | 0.44 Comm | 0.060788 | 0.060788 | 0.060788 | 0.0 | 0.56 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.01 Other | | 0.1684 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137350 ave 137350 max 137350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137350 Ave neighs/atom = 1184.05 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 : 1471256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471256 -13.80925 -13.80925 -0.61204701 -0.25476721 0.14069798 -1.7220718 -13.80925 0 1471300 -13.809252 -13.809252 0.089347551 0.016693152 0.22741249 0.023937009 -13.809252 0 1471400 -13.809252 -13.809252 -0.017260271 -0.0063494435 -0.041926432 -0.0035049379 -13.809252 0 1471500 -13.809252 -13.809252 0.0051932718 0.0028189511 0.010389155 0.0023717096 -13.809252 0 1471600 -13.809252 -13.809252 -0.0016464436 -0.0012379317 -0.0027713369 -0.00093006212 -13.809252 0 1471617 -13.809252 -13.809252 -1.8745971e-05 -1.9153948e-05 -2.0077838e-05 -1.7006127e-05 -13.809252 0 Loop time of 5.38236 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8092500908 -13.8092517937 -13.8092517937 Force two-norm initial, final = 0.0057638 3.2281e-07 Force max component initial, final = 0.00556845 6.49217e-08 Final line search alpha, max atom move = 0.5 3.24608e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2662 | 5.2662 | 5.2662 | 0.0 | 97.84 Neigh | 0.003727 | 0.003727 | 0.003727 | 0.0 | 0.07 Comm | 0.028873 | 0.028873 | 0.028873 | 0.0 | 0.54 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.00 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.01 Other | | 0.08309 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137334 ave 137334 max 137334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137334 Ave neighs/atom = 1183.91 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471617 -13.806059 -13.806059 4.8052775 -1.339437 1.61569 14.139579 -13.806059 0 1471700 -13.806171 -13.806171 -0.035851723 -0.035834056 -0.042983757 -0.028737355 -13.806171 0 1471800 -13.806171 -13.806171 0.0075602214 0.006370408 0.0097041582 0.0066060979 -13.806171 0 1471900 -13.806171 -13.806171 -0.00096760385 -0.00040335712 -0.0023651245 -0.00013432998 -13.806171 0 1471982 -13.806171 -13.806171 5.325805e-07 -7.8292188e-07 5.2932862e-06 -2.9126228e-06 -13.806171 0 Loop time of 5.43831 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8060593274 -13.806171194 -13.806171194 Force two-norm initial, final = 0.0472018 4.04516e-07 Force max component initial, final = 0.0457205 6.98455e-08 Final line search alpha, max atom move = 0.5 3.49228e-08 Iterations, force evaluations = 365 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.302 | 5.302 | 5.302 | 0.0 | 97.49 Neigh | 0.021825 | 0.021825 | 0.021825 | 0.0 | 0.40 Comm | 0.030226 | 0.030226 | 0.030226 | 0.0 | 0.56 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.00 Modify | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.01 Other | | 0.08384 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137326 ave 137326 max 137326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137326 Ave neighs/atom = 1183.84 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 : 1471982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471982 -13.800023 -13.800023 9.3427356 -2.326927 2.8449519 27.510182 -13.800023 0 1472000 -13.800367 -13.800367 -0.85326275 -1.133587 -0.57548027 -0.85072099 -13.800367 0 1472100 -13.800422 -13.800422 0.25342104 0.17121783 0.112017 0.47702829 -13.800422 0 1472200 -13.800422 -13.800422 0.017561485 0.0016276312 0.032440787 0.018616035 -13.800422 0 1472300 -13.800422 -13.800422 0.086448399 0.08286124 0.18709435 -0.010610392 -13.800422 0 1472400 -13.800423 -13.800423 0.00086845294 -0.0020855024 0.015025226 -0.010334365 -13.800423 0 1472500 -13.800423 -13.800423 0.0095393958 0.008294222 0.0092037462 0.011120219 -13.800423 0 1472600 -13.800423 -13.800423 -0.0091660163 -0.010002758 -0.011676799 -0.0058184925 -13.800423 0 1472700 -13.800423 -13.800423 -0.0078105902 -0.0088851425 -0.0093532717 -0.0051933565 -13.800423 0 1472800 -13.800423 -13.800423 0.0009379093 0.0010096858 0.0012075634 0.00059647866 -13.800423 0 1472900 -13.800423 -13.800423 -1.9042675e-06 -3.4522146e-06 -4.3907216e-06 2.1301337e-06 -13.800423 0 1473000 -13.800423 -13.800423 3.6308724e-07 1.4247714e-06 2.3645661e-06 -2.7000759e-06 -13.800423 0 1473100 -13.800423 -13.800423 1.8534634e-07 2.45527e-07 2.2147647e-07 8.9035552e-08 -13.800423 0 1473200 -13.800423 -13.800423 6.4859043e-09 1.173565e-08 6.4426392e-09 1.2794235e-09 -13.800423 0 1473295 -13.800423 -13.800423 1.1588386e-10 1.1489277e-10 1.6647958e-10 6.6279225e-11 -13.800423 0 Loop time of 19.5905 on 1 procs for 1313 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8000226313 -13.800422693 -13.800422693 Force two-norm initial, final = 0.0916441 8.88442e-13 Force max component initial, final = 0.088968 5.38517e-13 Final line search alpha, max atom move = 1 5.38517e-13 Iterations, force evaluations = 1313 2622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.123 | 19.123 | 19.123 | 0.0 | 97.61 Neigh | 0.05147 | 0.05147 | 0.05147 | 0.0 | 0.26 Comm | 0.10905 | 0.10905 | 0.10905 | 0.0 | 0.56 Output | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.00 Modify | 0.0012393 | 0.0012393 | 0.0012393 | 0.0 | 0.01 Other | | 0.3051 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137246 ave 137246 max 137246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137246 Ave neighs/atom = 1183.16 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 : 1473295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473295 -13.792545 -13.792545 12.045151 -3.0576336 3.4925765 35.700511 -13.792545 0 1473300 -13.792891 -13.792891 -44.314561 -55.297441 -50.781451 -26.864792 -13.792891 0 1473400 -13.793191 -13.793191 -0.13833418 -0.41689402 0.53955666 -0.53766519 -13.793191 0 1473500 -13.793193 -13.793193 0.00076310976 -0.0038899893 -0.0112858 0.017465119 -13.793193 0 1473600 -13.793193 -13.793193 -0.0052843016 -0.019132371 -0.011537126 0.014816593 -13.793193 0 1473700 -13.793193 -13.793193 -0.0001156364 0.00010885505 -0.00054437025 8.8606011e-05 -13.793193 0 1473800 -13.793193 -13.793193 -1.2616474e-05 3.3223089e-05 -2.4015053e-05 -4.7057458e-05 -13.793193 0 1473900 -13.793193 -13.793193 -1.5896286e-07 -2.8280508e-09 -6.8466629e-07 2.1060577e-07 -13.793193 0 1474000 -13.793193 -13.793193 -1.8505882e-10 -3.8966985e-10 4.1223793e-10 -5.7774455e-10 -13.793193 0 1474001 -13.793193 -13.793193 -1.8505882e-10 -3.8966985e-10 4.1223793e-10 -5.7774455e-10 -13.793193 0 Loop time of 10.5601 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7925446887 -13.7931926987 -13.7931926987 Force two-norm initial, final = 0.118876 3.73958e-11 Force max component initial, final = 0.115489 7.55399e-12 Final line search alpha, max atom move = 0.5 3.777e-12 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.292 | 10.292 | 10.292 | 0.0 | 97.46 Neigh | 0.043892 | 0.043892 | 0.043892 | 0.0 | 0.42 Comm | 0.059281 | 0.059281 | 0.059281 | 0.0 | 0.56 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.01 Other | | 0.1637 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137254 ave 137254 max 137254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137254 Ave neighs/atom = 1183.22 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 : 1474001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474001 -13.784804 -13.784804 12.948834 -3.5478665 3.6606406 38.733729 -13.784804 0 1474100 -13.785541 -13.785541 -0.56951307 -1.0100592 -1.1001333 0.4016532 -13.785541 0 1474200 -13.785545 -13.785545 -0.20208372 -0.16771712 -0.1870975 -0.25143655 -13.785545 0 1474300 -13.785545 -13.785545 0.027083494 0.18981007 0.13936482 -0.24792441 -13.785545 0 1474400 -13.785546 -13.785546 -0.015510655 0.047629304 -0.027146001 -0.067015268 -13.785546 0 1474500 -13.785546 -13.785546 -0.026075123 0.00040919744 -0.023661178 -0.054973389 -13.785546 0 1474600 -13.785546 -13.785546 -0.019040882 -0.016908111 -0.02051967 -0.019694865 -13.785546 0 1474700 -13.785546 -13.785546 -0.0085830451 -0.013375195 -0.01299891 0.00062497037 -13.785546 0 1474800 -13.785546 -13.785546 0.00076496521 0.0070286707 -0.0009829414 -0.0037508337 -13.785546 0 1474900 -13.785546 -13.785546 1.7257837e-05 0.00025661101 -4.5775888e-06 -0.00020025991 -13.785546 0 1475000 -13.785546 -13.785546 -2.1307555e-05 0.00058797735 -0.00016765617 -0.00048424385 -13.785546 0 1475091 -13.785546 -13.785546 1.9554067e-05 -1.2093271e-05 2.8203508e-05 4.2551965e-05 -13.785546 0 Loop time of 16.2603 on 1 procs for 1090 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7848037514 -13.7855456225 -13.7855456225 Force two-norm initial, final = 0.128993 8.9923e-07 Force max component initial, final = 0.12535 1.92683e-07 Final line search alpha, max atom move = 0.5 9.63416e-08 Iterations, force evaluations = 1090 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.881 | 15.881 | 15.881 | 0.0 | 97.66 Neigh | 0.036493 | 0.036493 | 0.036493 | 0.0 | 0.22 Comm | 0.089413 | 0.089413 | 0.089413 | 0.0 | 0.55 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.00 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.01 Other | | 0.2524 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137107 ave 137107 max 137107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137107 Ave neighs/atom = 1181.96 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 : 1475091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475091 -13.789831 -13.789831 -6.7885302 -1.4220605 1.0548562 -19.998386 -13.789831 0 1475100 -13.78999 -13.78999 -1.6435274 -0.4344084 -0.31255669 -4.183617 -13.78999 0 1475200 -13.79006 -13.79006 0.012030697 0.38810916 -0.11285956 -0.2391575 -13.79006 0 1475300 -13.790063 -13.790063 -0.10971345 -0.055261195 -0.33008215 0.056203005 -13.790063 0 1475400 -13.790064 -13.790064 0.062345442 0.047533004 0.12171911 0.017784215 -13.790064 0 1475500 -13.790065 -13.790065 0.0012932682 -0.0015003117 0.0027128277 0.0026672884 -13.790065 0 1475600 -13.790065 -13.790065 0.003761946 0.0037898188 0.00011735374 0.0073786654 -13.790065 0 1475700 -13.790065 -13.790065 0.00010235394 9.3304361e-05 0.00014233813 7.1419336e-05 -13.790065 0 1475800 -13.790065 -13.790065 0.00011196451 -0.00079513243 0.00091180675 0.00021921919 -13.790065 0 1475900 -13.790065 -13.790065 -9.4824755e-06 9.7229262e-07 -5.6458949e-06 -2.3773824e-05 -13.790065 0 1475949 -13.790065 -13.790065 -2.5196502e-08 -3.4489962e-08 -3.0795798e-08 -1.0303746e-08 -13.790065 0 Loop time of 12.8338 on 1 procs for 858 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7898310088 -13.7900648323 -13.7900648323 Force two-norm initial, final = 0.0662986 2.21208e-10 Force max component initial, final = 0.0647459 1.11636e-10 Final line search alpha, max atom move = 1 1.11636e-10 Iterations, force evaluations = 858 1715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.517 | 12.517 | 12.517 | 0.0 | 97.53 Neigh | 0.044129 | 0.044129 | 0.044129 | 0.0 | 0.34 Comm | 0.071326 | 0.071326 | 0.071326 | 0.0 | 0.56 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.01 Other | | 0.2001 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137131 ave 137131 max 137131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137131 Ave neighs/atom = 1182.16 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475949 -13.782255 -13.782255 12.096421 -4.1371801 4.1347837 36.291659 -13.782255 0 1476000 -13.782875 -13.782875 -1.2125679 0.59964358 -1.6721948 -2.5651526 -13.782875 0 1476100 -13.782904 -13.782904 -0.12282433 -0.35358472 -0.28998456 0.2750963 -13.782904 0 1476200 -13.782906 -13.782906 0.066259173 0.10236174 0.13446353 -0.038047756 -13.782906 0 1476300 -13.782906 -13.782906 0.0036705558 0.0034311306 0.0033146395 0.0042658972 -13.782906 0 1476400 -13.782906 -13.782906 0.011826279 0.0032309496 0.018175337 0.014072551 -13.782906 0 1476500 -13.782906 -13.782906 -0.0047449699 -0.0040400031 -0.0047509114 -0.0054439953 -13.782906 0 1476600 -13.782906 -13.782906 0.00087029818 0.0007038972 0.00097621331 0.00093078402 -13.782906 0 1476629 -13.782906 -13.782906 0.00012572036 0.00011756123 0.00012812287 0.00013147697 -13.782906 0 Loop time of 10.1901 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7822548319 -13.7829063235 -13.7829063235 Force two-norm initial, final = 0.121356 7.41186e-07 Force max component initial, final = 0.117466 4.25535e-07 Final line search alpha, max atom move = 1 4.25535e-07 Iterations, force evaluations = 680 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9176 | 9.9176 | 9.9176 | 0.0 | 97.33 Neigh | 0.054701 | 0.054701 | 0.054701 | 0.0 | 0.54 Comm | 0.057967 | 0.057967 | 0.057967 | 0.0 | 0.57 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.00 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.01 Other | | 0.1588 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137091 ave 137091 max 137091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137091 Ave neighs/atom = 1181.82 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 : 1476629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476629 -13.77581 -13.77581 11.152983 -3.8428532 3.6656125 33.63619 -13.77581 0 1476700 -13.776357 -13.776357 -1.6971131 0.027744663 -2.5826199 -2.5364641 -13.776357 0 1476800 -13.776364 -13.776364 0.032386862 0.062987601 0.07172206 -0.037549075 -13.776364 0 1476900 -13.776364 -13.776364 0.092566547 0.21728793 -0.061812616 0.12222433 -13.776364 0 1477000 -13.776364 -13.776364 -0.0069480908 -0.0046393917 -0.0066636899 -0.0095411908 -13.776364 0 1477100 -13.776365 -13.776365 0.0072411823 0.011819395 0.016544487 -0.0066403351 -13.776365 0 1477200 -13.776365 -13.776365 -0.00061225999 -0.0008417684 -0.0001905999 -0.00080441166 -13.776365 0 1477300 -13.776365 -13.776365 -2.6862058e-07 1.4111285e-06 -4.8928197e-06 2.6758294e-06 -13.776365 0 1477320 -13.776365 -13.776365 -8.2182269e-06 -2.8652407e-05 7.0402095e-07 3.2937055e-06 -13.776365 0 Loop time of 10.3086 on 1 procs for 691 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7758096667 -13.7763645198 -13.7763645198 Force two-norm initial, final = 0.112414 9.41314e-08 Force max component initial, final = 0.108915 9.28207e-08 Final line search alpha, max atom move = 1 9.28207e-08 Iterations, force evaluations = 691 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.048 | 10.048 | 10.048 | 0.0 | 97.47 Neigh | 0.04366 | 0.04366 | 0.04366 | 0.0 | 0.42 Comm | 0.057579 | 0.057579 | 0.057579 | 0.0 | 0.56 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.00 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.01 Other | | 0.1588 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137075 ave 137075 max 137075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137075 Ave neighs/atom = 1181.68 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 : 1477320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477320 -13.770304 -13.770304 9.6247254 -3.448444 3.0816953 29.240925 -13.770304 0 1477400 -13.770721 -13.770721 0.1221011 0.4757793 0.086924635 -0.19640065 -13.770721 0 1477500 -13.770723 -13.770723 0.058380994 0.027923914 0.17448069 -0.027261626 -13.770723 0 1477600 -13.770723 -13.770723 -0.0046784855 0.026849649 -0.060938621 0.020053515 -13.770723 0 1477700 -13.770723 -13.770723 0.00068734565 -6.3680035e-06 7.7618307e-05 0.0019907866 -13.770723 0 1477800 -13.770723 -13.770723 0.00036651744 0.00010211527 0.00027814676 0.00071929029 -13.770723 0 1477873 -13.770723 -13.770723 2.0738202e-05 -8.5226126e-07 8.7135606e-05 -2.4068738e-05 -13.770723 0 Loop time of 8.24433 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7703037105 -13.7707229165 -13.7707229165 Force two-norm initial, final = 0.0977279 3.02752e-07 Force max component initial, final = 0.0947191 2.8234e-07 Final line search alpha, max atom move = 1 2.8234e-07 Iterations, force evaluations = 553 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0263 | 8.0263 | 8.0263 | 0.0 | 97.36 Neigh | 0.043713 | 0.043713 | 0.043713 | 0.0 | 0.53 Comm | 0.046471 | 0.046471 | 0.046471 | 0.0 | 0.56 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.01 Other | | 0.1271 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137139 ave 137139 max 137139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137139 Ave neighs/atom = 1182.23 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 : 1477873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477873 -13.765831 -13.765831 7.840259 -2.8914729 2.4350372 23.977213 -13.765831 0 1477900 -13.766084 -13.766084 0.86183548 0.76110216 0.80058249 1.0238218 -13.766084 0 1478000 -13.766113 -13.766113 0.12349073 0.22303116 0.2226235 -0.07518247 -13.766113 0 1478100 -13.766114 -13.766114 -0.024505348 -0.10702845 -0.11926258 0.15277499 -13.766114 0 1478200 -13.766114 -13.766114 -0.0052742273 0.11461534 -0.035515662 -0.094922364 -13.766114 0 1478300 -13.766115 -13.766115 -0.030536642 -0.00011220038 -0.017758126 -0.073739599 -13.766115 0 1478400 -13.766115 -13.766115 0.027334076 0.054690902 0.03478101 -0.0074696824 -13.766115 0 1478500 -13.766115 -13.766115 0.0059335413 0.00046253894 -0.00030710733 0.017645192 -13.766115 0 1478600 -13.766115 -13.766115 0.00010186988 0.00058354819 0.00026530249 -0.00054324105 -13.766115 0 1478700 -13.766115 -13.766115 -6.3326187e-05 4.7981892e-06 -3.8377755e-05 -0.00015639899 -13.766115 0 1478719 -13.766115 -13.766115 8.1549283e-06 1.0528727e-05 1.0452944e-05 3.4831135e-06 -13.766115 0 Loop time of 12.6127 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7658312317 -13.7661148392 -13.7661148392 Force two-norm initial, final = 0.0801309 5.74709e-08 Force max component initial, final = 0.0776949 3.41281e-08 Final line search alpha, max atom move = 1 3.41281e-08 Iterations, force evaluations = 846 1689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.297 | 12.297 | 12.297 | 0.0 | 97.49 Neigh | 0.050495 | 0.050495 | 0.050495 | 0.0 | 0.40 Comm | 0.069927 | 0.069927 | 0.069927 | 0.0 | 0.55 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.01 Other | | 0.1946 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136975 ave 136975 max 136975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136975 Ave neighs/atom = 1180.82 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 : 1478719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478719 -13.762422 -13.762422 5.9810928 -2.2525094 1.8154903 18.380298 -13.762422 0 1478800 -13.762588 -13.762588 -0.10215262 -0.36519358 -0.099395303 0.15813103 -13.762588 0 1478900 -13.76259 -13.76259 -0.10841818 -0.092194493 -0.091899802 -0.14116025 -13.76259 0 1479000 -13.76259 -13.76259 0.0016468973 0.0049404055 0.0012373874 -0.0012371011 -13.76259 0 1479082 -13.76259 -13.76259 -4.8282272e-05 -5.8479003e-05 -3.6383181e-05 -4.9984633e-05 -13.76259 0 Loop time of 5.40938 on 1 procs for 363 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7624224178 -13.7625901288 -13.7625901288 Force two-norm initial, final = 0.0614204 4.42071e-07 Force max component initial, final = 0.0595758 1.89595e-07 Final line search alpha, max atom move = 0.5 9.47974e-08 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2698 | 5.2698 | 5.2698 | 0.0 | 97.42 Neigh | 0.025483 | 0.025483 | 0.025483 | 0.0 | 0.47 Comm | 0.030204 | 0.030204 | 0.030204 | 0.0 | 0.56 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.01 Other | | 0.08344 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136959 ave 136959 max 136959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136959 Ave neighs/atom = 1180.68 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 : 1479082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479082 -13.760079 -13.760079 4.1096577 -1.5456899 1.2413713 12.633292 -13.760079 0 1479100 -13.760147 -13.760147 0.05341986 -0.084142239 -0.16929835 0.41370017 -13.760147 0 1479200 -13.76016 -13.76016 0.065654178 0.045604711 0.080497933 0.070859888 -13.76016 0 1479300 -13.76016 -13.76016 0.00069139859 0.0003685122 0.0031460549 -0.0014403713 -13.76016 0 1479400 -13.76016 -13.76016 0.00031005821 0.0029718438 -0.0012250937 -0.00081657552 -13.76016 0 1479500 -13.76016 -13.76016 1.1260857e-05 0.00023961308 0.00015000205 -0.00035583255 -13.76016 0 1479600 -13.76016 -13.76016 -1.4478551e-05 -0.00014177705 -7.3275923e-06 0.00010566899 -13.76016 0 1479700 -13.76016 -13.76016 -1.24276e-05 -1.9069521e-06 -3.1948017e-05 -3.4278307e-06 -13.76016 0 1479800 -13.76016 -13.76016 1.4359777e-06 1.5037598e-06 1.4745716e-06 1.3296017e-06 -13.76016 0 1479890 -13.76016 -13.76016 1.3260984e-09 5.1905715e-09 2.0961658e-09 -3.3084421e-09 -13.76016 0 Loop time of 12.0659 on 1 procs for 808 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7600794226 -13.7601596502 -13.7601596502 Force two-norm initial, final = 0.0422135 4.08794e-11 Force max component initial, final = 0.0409572 1.68308e-11 Final line search alpha, max atom move = 1 1.68308e-11 Iterations, force evaluations = 808 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.783 | 11.783 | 11.783 | 0.0 | 97.66 Neigh | 0.025773 | 0.025773 | 0.025773 | 0.0 | 0.21 Comm | 0.066675 | 0.066675 | 0.066675 | 0.0 | 0.55 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.00 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.01 Other | | 0.1888 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136919 ave 136919 max 136919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136919 Ave neighs/atom = 1180.34 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 : 1479890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479890 -13.758794 -13.758794 2.2271465 -0.8757088 0.66606965 6.8910787 -13.758794 0 1479900 -13.758813 -13.758813 -1.6161975 1.4327425 -2.9361394 -3.3451956 -13.758813 0 1480000 -13.758819 -13.758819 0.28254938 0.4373387 0.20135414 0.2089553 -13.758819 0 1480100 -13.758819 -13.758819 0.010602327 -0.054082587 0.05024958 0.035639988 -13.758819 0 1480200 -13.758819 -13.758819 -0.027673231 -0.0059614084 -0.030611444 -0.04644684 -13.758819 0 1480300 -13.758819 -13.758819 -0.00019441925 -0.00064259928 -0.001072397 0.0011317386 -13.758819 0 1480400 -13.758819 -13.758819 -0.0018220011 -0.0055988982 -7.0512728e-05 0.00020340745 -13.758819 0 1480500 -13.758819 -13.758819 -0.00024497746 0.00051026369 0.00042934021 -0.0016745363 -13.758819 0 1480600 -13.758819 -13.758819 -8.4446931e-08 -3.7876634e-06 1.1286288e-05 -7.7519658e-06 -13.758819 0 1480611 -13.758819 -13.758819 2.8293019e-08 -3.0398027e-06 9.3068409e-06 -6.1821591e-06 -13.758819 0 Loop time of 10.7078 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7587944752 -13.7588188683 -13.7588188683 Force two-norm initial, final = 0.0230392 8.75196e-08 Force max component initial, final = 0.0223444 3.01799e-08 Final line search alpha, max atom move = 0.5 1.509e-08 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.462 | 10.462 | 10.462 | 0.0 | 97.71 Neigh | 0.018468 | 0.018468 | 0.018468 | 0.0 | 0.17 Comm | 0.059488 | 0.059488 | 0.059488 | 0.0 | 0.56 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.01 Other | | 0.1668 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136967 ave 136967 max 136967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136967 Ave neighs/atom = 1180.75 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 : 1480611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480611 -13.758561 -13.758561 0.40433488 -0.16304061 0.13013103 1.2459142 -13.758561 0 1480700 -13.758562 -13.758562 -0.0037645274 -0.0074205792 -0.0038469236 -2.6079324e-05 -13.758562 0 1480800 -13.758562 -13.758562 -0.010075615 -0.0091968256 -0.0091013799 -0.01192864 -13.758562 0 1480900 -13.758562 -13.758562 -0.00985495 -0.0097998979 -0.0052206079 -0.014544344 -13.758562 0 1481000 -13.758562 -13.758562 -0.020388816 -0.011057915 -0.022603232 -0.0275053 -13.758562 0 1481100 -13.758562 -13.758562 0.002469823 0.0029548709 0.0016732399 0.0027813581 -13.758562 0 1481200 -13.758562 -13.758562 -0.00030976711 -0.00027216391 -0.00032990579 -0.00032723164 -13.758562 0 1481300 -13.758562 -13.758562 0.00050710117 -7.340284e-05 0.00084166525 0.00075304111 -13.758562 0 1481385 -13.758562 -13.758562 -1.6204732e-06 -7.7338473e-06 6.3787544e-06 -3.5063267e-06 -13.758562 0 Loop time of 11.5152 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.7585610833 -13.7585619609 -13.7585619609 Force two-norm initial, final = 0.00417796 7.43693e-08 Force max component initial, final = 0.00404024 2.50797e-08 Final line search alpha, max atom move = 0.5 1.25399e-08 Iterations, force evaluations = 774 1545 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.271 | 11.271 | 11.271 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062607 | 0.062607 | 0.062607 | 0.0 | 0.54 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.01 Other | | 0.1803 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136961 ave 136961 max 136961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136961 Ave neighs/atom = 1180.7 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481385 -13.75938 -13.75938 -1.2892419 0.5922973 -0.34609087 -4.113932 -13.75938 0 1481400 -13.759387 -13.759387 -0.11484526 0.2207817 0.7802597 -1.3455772 -13.759387 0 1481500 -13.759389 -13.759389 -0.015045456 -0.071283831 -0.029378905 0.055526368 -13.759389 0 1481600 -13.759389 -13.759389 0.013892703 0.011137727 0.017370142 0.013170239 -13.759389 0 1481700 -13.759389 -13.759389 0.0075773934 0.0053570696 0.0090548034 0.0083203072 -13.759389 0 1481800 -13.759389 -13.759389 -0.00017248726 -0.0056391047 0.0056452176 -0.00052357467 -13.759389 0 1481852 -13.759389 -13.759389 -0.00011026935 0.00095463314 0.0023166466 -0.0036020878 -13.759389 0 Loop time of 6.96052 on 1 procs for 467 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7593795723 -13.7593886195 -13.7593886195 Force two-norm initial, final = 0.013771 1.44502e-05 Force max component initial, final = 0.0133408 1.1681e-05 Final line search alpha, max atom move = 1 1.1681e-05 Iterations, force evaluations = 467 933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8094 | 6.8094 | 6.8094 | 0.0 | 97.83 Neigh | 0.0037677 | 0.0037677 | 0.0037677 | 0.0 | 0.05 Comm | 0.037807 | 0.037807 | 0.037807 | 0.0 | 0.54 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.01 Other | | 0.1089 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136913 ave 136913 max 136913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136913 Ave neighs/atom = 1180.28 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481852 -13.761255 -13.761255 -3.0263514 1.2225032 -0.90058792 -9.4009694 -13.761255 0 1481900 -13.761299 -13.761299 -0.082930444 0.31441563 -0.0059583165 -0.55724864 -13.761299 0 1482000 -13.761302 -13.761302 -0.078429008 0.16914321 -0.0091162254 -0.39531401 -13.761302 0 1482100 -13.761303 -13.761303 -0.021134879 0.088816079 0.032595024 -0.18481574 -13.761303 0 1482200 -13.761303 -13.761303 -0.015045256 0.016506681 0.0051469642 -0.066789413 -13.761303 0 1482300 -13.761303 -13.761303 -0.0010202928 0.00044561903 -0.0035581383 5.1640923e-05 -13.761303 0 1482400 -13.761303 -13.761303 -0.00066463418 -0.0018432962 0.00034102071 -0.00049162709 -13.761303 0 1482500 -13.761303 -13.761303 -0.00013717808 2.4515915e-05 -0.00048784637 5.1796232e-05 -13.761303 0 1482558 -13.761303 -13.761303 4.2816208e-09 -1.0675997e-08 -6.1062861e-08 8.458372e-08 -13.761303 0 Loop time of 10.5025 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7612547557 -13.7613026949 -13.7613026949 Force two-norm initial, final = 0.0314406 1.60586e-08 Force max component initial, final = 0.0304843 2.95074e-09 Final line search alpha, max atom move = 0.5 1.47537e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.268 | 10.268 | 10.268 | 0.0 | 97.76 Neigh | 0.014607 | 0.014607 | 0.014607 | 0.0 | 0.14 Comm | 0.057453 | 0.057453 | 0.057453 | 0.0 | 0.55 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.00 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.01 Other | | 0.162 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136881 ave 136881 max 136881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136881 Ave neighs/atom = 1180.01 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 : 1482558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482558 -13.764194 -13.764194 -4.7202944 1.782376 -1.4178836 -14.525375 -13.764194 0 1482600 -13.764304 -13.764304 -0.36685042 -0.28577257 -0.46993353 -0.34484517 -13.764304 0 1482700 -13.76431 -13.76431 0.15678492 0.14994183 0.20702226 0.11339068 -13.76431 0 1482800 -13.76431 -13.76431 0.03591105 0.11016005 0.050541965 -0.052968869 -13.76431 0 1482900 -13.76431 -13.76431 -0.0062219654 0.030124097 0.0011188099 -0.049908803 -13.76431 0 1483000 -13.76431 -13.76431 0.00081352307 -0.012382581 -0.0036181964 0.018441346 -13.76431 0 1483100 -13.76431 -13.76431 -0.00030481296 9.2303368e-06 0.00048863662 -0.0014123058 -13.76431 0 1483200 -13.76431 -13.76431 2.2563783e-05 -1.7047546e-05 6.7501178e-06 7.7988778e-05 -13.76431 0 1483300 -13.76431 -13.76431 5.744859e-05 9.4822898e-05 7.6201765e-05 1.3211079e-06 -13.76431 0 1483400 -13.76431 -13.76431 -4.8336112e-09 -6.9212502e-08 1.5936312e-08 3.8775356e-08 -13.76431 0 1483500 -13.76431 -13.76431 -4.5225843e-10 -2.5447571e-11 9.4009751e-10 -2.2714252e-09 -13.76431 0 1483600 -13.76431 -13.76431 9.2057985e-11 2.84152e-11 2.1472025e-10 3.3038506e-11 -13.76431 0 1483617 -13.76431 -13.76431 -8.8213086e-11 -5.5578677e-11 -1.4971297e-10 -5.9347611e-11 -13.76431 0 Loop time of 15.7445 on 1 procs for 1059 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7641935783 -13.7643098452 -13.7643098452 Force two-norm initial, final = 0.0485388 5.6009e-13 Force max component initial, final = 0.0470953 4.85327e-13 Final line search alpha, max atom move = 1 4.85327e-13 Iterations, force evaluations = 1059 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.395 | 15.395 | 15.395 | 0.0 | 97.78 Neigh | 0.018121 | 0.018121 | 0.018121 | 0.0 | 0.12 Comm | 0.085538 | 0.085538 | 0.085538 | 0.0 | 0.54 Output | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.00 Modify | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 0.01 Other | | 0.2445 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136953 ave 136953 max 136953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136953 Ave neighs/atom = 1180.63 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 : 1483617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483617 -13.768197 -13.768197 -6.2944153 2.3354614 -1.907406 -19.311301 -13.768197 0 1483700 -13.768404 -13.768404 -0.033146611 -0.29175656 -0.058402708 0.25071944 -13.768404 0 1483800 -13.768407 -13.768407 0.088246369 0.056847305 0.14130346 0.066588339 -13.768407 0 1483900 -13.768407 -13.768407 0.057995172 -0.04126004 0.18439722 0.030848339 -13.768407 0 1484000 -13.768408 -13.768408 -0.00072974818 -0.00033814906 0.0010310725 -0.002882168 -13.768408 0 1484100 -13.768408 -13.768408 -0.010372596 -0.014348987 -0.014419733 -0.0023490684 -13.768408 0 1484200 -13.768408 -13.768408 0.0067745419 0.0065466378 0.0069809568 0.0067960311 -13.768408 0 1484300 -13.768408 -13.768408 -0.0049175532 -0.0033039267 -0.0038557989 -0.0075929341 -13.768408 0 1484400 -13.768408 -13.768408 -0.002641242 -0.0053992853 -2.8254859e-05 -0.0024961858 -13.768408 0 1484500 -13.768408 -13.768408 -0.00043968796 -0.0010668799 0.00026401838 -0.00051620241 -13.768408 0 1484600 -13.768408 -13.768408 -0.00011425162 -0.0003730972 9.1649076e-05 -6.1306746e-05 -13.768408 0 1484700 -13.768408 -13.768408 0.00021164917 0.00029607032 0.00031289021 2.5986981e-05 -13.768408 0 1484800 -13.768408 -13.768408 1.6596109e-05 3.1097481e-05 -2.5245833e-05 4.3936679e-05 -13.768408 0 1484900 -13.768408 -13.768408 -5.3626397e-08 -2.3440278e-08 -4.3965178e-08 -9.3473736e-08 -13.768408 0 1485000 -13.768408 -13.768408 2.918037e-08 4.1943885e-08 2.7340248e-08 1.8256975e-08 -13.768408 0 1485068 -13.768408 -13.768408 -5.8527235e-12 -1.1858346e-10 5.1012441e-11 5.0012844e-11 -13.768408 0 Loop time of 21.5617 on 1 procs for 1451 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.76819701 -13.7684075215 -13.7684075215 Force two-norm initial, final = 0.0645291 9.48266e-13 Force max component initial, final = 0.0626007 3.84296e-13 Final line search alpha, max atom move = 0.5 1.92148e-13 Iterations, force evaluations = 1451 2899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.073 | 21.073 | 21.073 | 0.0 | 97.73 Neigh | 0.035204 | 0.035204 | 0.035204 | 0.0 | 0.16 Comm | 0.11752 | 0.11752 | 0.11752 | 0.0 | 0.55 Output | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.00 Modify | 0.0013459 | 0.0013459 | 0.0013459 | 0.0 | 0.01 Other | | 0.334 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136961 ave 136961 max 136961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136961 Ave neighs/atom = 1180.7 Neighbor list builds = 19 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485068 -13.773245 -13.773245 -7.8142106 2.7897528 -2.4426857 -23.789699 -13.773245 0 1485100 -13.773543 -13.773543 0.10966059 3.6122898 -2.4760787 -0.80722938 -13.773543 0 1485200 -13.773565 -13.773565 -0.031315381 -0.38589915 -0.75961444 1.0515674 -13.773565 0 1485300 -13.773569 -13.773569 -0.028299129 -0.13241151 0.15255485 -0.10504072 -13.773569 0 1485400 -13.773569 -13.773569 -0.096547393 -0.16757759 0.093337095 -0.21540168 -13.773569 0 1485500 -13.77357 -13.77357 -0.0038221861 -0.0074619136 0.014282726 -0.018287371 -13.77357 0 1485600 -13.77357 -13.77357 -0.022791593 -0.013756339 -0.052980028 -0.0016384131 -13.77357 0 1485700 -13.77357 -13.77357 -0.0020011274 -0.015008055 0.006005079 0.0029995942 -13.77357 0 1485800 -13.77357 -13.77357 0.0046271795 0.012881149 0.0015508549 -0.0005504657 -13.77357 0 1485900 -13.77357 -13.77357 -0.00045541683 -0.00023944407 -0.00052659194 -0.00060021446 -13.77357 0 1486000 -13.77357 -13.77357 2.9178608e-07 -1.1105011e-06 7.4452864e-08 1.9114065e-06 -13.77357 0 1486100 -13.77357 -13.77357 2.7959005e-08 3.8203141e-07 1.6068539e-07 -4.5883979e-07 -13.77357 0 1486125 -13.77357 -13.77357 -1.2496567e-09 7.484827e-09 -1.3888811e-08 2.6550141e-09 -13.77357 0 Loop time of 15.7472 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7732446581 -13.7735698776 -13.7735698776 Force two-norm initial, final = 0.0794821 4.12115e-10 Force max component initial, final = 0.0770985 1.15168e-10 Final line search alpha, max atom move = 0.5 5.7584e-11 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.367 | 15.367 | 15.367 | 0.0 | 97.58 Neigh | 0.048121 | 0.048121 | 0.048121 | 0.0 | 0.31 Comm | 0.087335 | 0.087335 | 0.087335 | 0.0 | 0.55 Output | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.00 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.01 Other | | 0.2437 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136981 ave 136981 max 136981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136981 Ave neighs/atom = 1180.87 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 : 1486125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486125 -13.779263 -13.779263 -9.1195704 3.1081329 -2.8859203 -27.580924 -13.779263 0 1486200 -13.779705 -13.779705 -0.38939094 -0.16396183 -0.50135402 -0.50285697 -13.779705 0 1486300 -13.779709 -13.779709 -0.0011647695 -2.247214e-05 0.0090898158 -0.012561652 -13.779709 0 1486400 -13.779709 -13.779709 -0.015181138 -0.030820018 -0.015746121 0.0010227255 -13.779709 0 1486500 -13.779709 -13.779709 0.00099625917 -0.0013909791 0.00056200861 0.003817748 -13.779709 0 1486600 -13.779709 -13.779709 -1.4563929e-05 -6.2433169e-05 -9.1362459e-06 2.7877628e-05 -13.779709 0 1486700 -13.779709 -13.779709 -3.5751121e-06 6.4156322e-07 -4.0006583e-06 -7.3662412e-06 -13.779709 0 1486800 -13.779709 -13.779709 1.1756149e-08 3.6314574e-08 6.7670999e-09 -7.8132261e-09 -13.779709 0 1486900 -13.779709 -13.779709 6.3557386e-09 7.0405368e-09 8.6513573e-09 3.3753215e-09 -13.779709 0 1486988 -13.779709 -13.779709 -6.7707853e-10 -1.1586896e-08 -6.9027926e-09 1.6458453e-08 -13.779709 0 Loop time of 12.9183 on 1 procs for 863 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7792625266 -13.779709285 -13.779709285 Force two-norm initial, final = 0.0921192 6.95021e-11 Force max component initial, final = 0.0893572 5.33239e-11 Final line search alpha, max atom move = 1 5.33239e-11 Iterations, force evaluations = 863 1721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.568 | 12.568 | 12.568 | 0.0 | 97.29 Neigh | 0.074357 | 0.074357 | 0.074357 | 0.0 | 0.58 Comm | 0.073874 | 0.073874 | 0.073874 | 0.0 | 0.57 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.01 Other | | 0.201 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137005 ave 137005 max 137005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137005 Ave neighs/atom = 1181.08 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 : 1486988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486988 -13.786073 -13.786073 -10.082921 3.3540366 -3.2921737 -30.310625 -13.786073 0 1487000 -13.78652 -13.78652 -0.88178501 -0.069785076 -1.1110029 -1.464567 -13.78652 0 1487100 -13.786614 -13.786614 -0.26776989 -0.18721971 0.23418652 -0.85027649 -13.786614 0 1487200 -13.786619 -13.786619 -0.35490224 -0.52221862 -0.44453204 -0.097956043 -13.786619 0 1487300 -13.786621 -13.786621 -0.0063484 -0.069374541 -0.26900563 0.31933497 -13.786621 0 1487400 -13.786624 -13.786624 -0.10620337 -0.10358807 -0.15178066 -0.063241377 -13.786624 0 1487500 -13.786624 -13.786624 -0.0049814059 0.0024299184 -0.0086938005 -0.0086803356 -13.786624 0 1487600 -13.786624 -13.786624 -0.00034040637 -9.4732193e-05 -0.0006346175 -0.00029186942 -13.786624 0 1487692 -13.786624 -13.786624 1.5406168e-06 -1.5484752e-06 4.491481e-06 1.6788445e-06 -13.786624 0 Loop time of 10.5613 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7860727521 -13.7866238754 -13.7866238754 Force two-norm initial, final = 0.101255 8.26604e-08 Force max component initial, final = 0.0981653 1.48159e-08 Final line search alpha, max atom move = 0.5 7.40794e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.26 | 10.26 | 10.26 | 0.0 | 97.14 Neigh | 0.074508 | 0.074508 | 0.074508 | 0.0 | 0.71 Comm | 0.061108 | 0.061108 | 0.061108 | 0.0 | 0.58 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.01 Other | | 0.1653 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137037 ave 137037 max 137037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137037 Ave neighs/atom = 1181.35 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 : 1487692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487692 -13.793316 -13.793316 -10.459238 3.4645717 -3.566581 -31.275704 -13.793316 0 1487700 -13.793715 -13.793715 1.0019571 0.9587409 0.98298344 1.0641471 -13.793715 0 1487800 -13.793914 -13.793914 0.11651128 0.08642111 0.14480425 0.11830848 -13.793914 0 1487900 -13.793915 -13.793915 0.056829285 0.046749641 0.14100267 -0.017264457 -13.793915 0 1488000 -13.793915 -13.793915 0.072809103 0.10832501 0.07051314 0.039589156 -13.793915 0 1488100 -13.793915 -13.793915 -0.0065503097 -0.008333976 -0.0044642617 -0.0068526916 -13.793915 0 1488200 -13.793915 -13.793915 -1.345297e-05 -1.5365427e-06 -3.3038797e-05 -5.7835717e-06 -13.793915 0 1488300 -13.793915 -13.793915 -5.161189e-07 2.0738605e-07 -2.5554221e-07 -1.5002005e-06 -13.793915 0 1488375 -13.793915 -13.793915 -5.0613194e-08 -1.0751005e-07 -4.9445561e-09 -3.9384975e-08 -13.793915 0 Loop time of 10.2668 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.7933162411 -13.7939151642 -13.7939151642 Force two-norm initial, final = 0.104544 5.67448e-10 Force max component initial, final = 0.101251 3.47865e-10 Final line search alpha, max atom move = 0.5 1.73933e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9959 | 9.9959 | 9.9959 | 0.0 | 97.36 Neigh | 0.052346 | 0.052346 | 0.052346 | 0.0 | 0.51 Comm | 0.058081 | 0.058081 | 0.058081 | 0.0 | 0.57 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.00 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.01 Other | | 0.1596 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137230 ave 137230 max 137230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137230 Ave neighs/atom = 1183.02 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 : 1488375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488375 -13.800353 -13.800353 -9.9728337 3.3217039 -3.6531071 -29.587098 -13.800353 0 1488400 -13.800826 -13.800826 0.29627491 -1.313181 1.414631 0.7873748 -13.800826 0 1488500 -13.800892 -13.800892 0.10541802 0.022369503 0.23033791 0.063546654 -13.800892 0 1488600 -13.800893 -13.800893 -0.19067071 -0.33630488 -0.08185812 -0.15384912 -13.800893 0 1488700 -13.800894 -13.800894 -0.16662197 -0.046016243 -0.22798702 -0.22586265 -13.800894 0 1488800 -13.800895 -13.800895 -0.015113554 0.0024830386 -0.018821305 -0.029002397 -13.800895 0 1488900 -13.800895 -13.800895 -4.6404084e-05 -1.1595885e-05 -3.9018946e-05 -8.859742e-05 -13.800895 0 1489000 -13.800895 -13.800895 -1.343977e-06 -2.0458828e-06 -8.9920402e-07 -1.0868443e-06 -13.800895 0 1489100 -13.800895 -13.800895 -3.9355784e-09 7.9032287e-09 -1.5283731e-07 1.3312734e-07 -13.800895 0 1489200 -13.800895 -13.800895 4.0931432e-09 3.034739e-09 1.0184561e-08 -9.3986992e-10 -13.800895 0 1489300 -13.800895 -13.800895 -2.8839308e-09 -2.6458087e-09 -9.7655919e-10 -5.0294244e-09 -13.800895 0 1489371 -13.800895 -13.800895 -9.8829394e-09 -9.9062808e-09 -1.1453183e-08 -8.2893541e-09 -13.800895 0 Loop time of 14.9568 on 1 procs for 996 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.800353404 -13.8008950894 -13.8008950894 Force two-norm initial, final = 0.0990182 5.60596e-11 Force max component initial, final = 0.0957459 3.70526e-11 Final line search alpha, max atom move = 1 3.70526e-11 Iterations, force evaluations = 996 1991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.583 | 14.583 | 14.583 | 0.0 | 97.50 Neigh | 0.055817 | 0.055817 | 0.055817 | 0.0 | 0.37 Comm | 0.083239 | 0.083239 | 0.083239 | 0.0 | 0.56 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.01 Other | | 0.2332 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137302 ave 137302 max 137302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137302 Ave neighs/atom = 1183.64 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489371 -13.806188 -13.806188 -8.1280623 2.9416953 -3.386838 -23.939044 -13.806188 0 1489400 -13.806509 -13.806509 0.60313395 0.58321692 0.72495418 0.50123074 -13.806509 0 1489500 -13.806543 -13.806543 0.24121585 -0.049199183 0.12842907 0.64441768 -13.806543 0 1489600 -13.806543 -13.806543 -0.0078209308 -0.016134957 -0.014164828 0.0068369929 -13.806543 0 1489700 -13.806543 -13.806543 0.0027152128 -0.0016783307 0.0044739096 0.0053500595 -13.806543 0 1489800 -13.806543 -13.806543 0.0017460259 -0.00042885722 0.0049460357 0.00072089903 -13.806543 0 1489900 -13.806543 -13.806543 0.00037981801 0.00064661295 0.00050448223 -1.1641164e-05 -13.806543 0 1490000 -13.806543 -13.806543 5.596442e-05 0.0001080962 -4.678568e-05 0.00010658274 -13.806543 0 1490077 -13.806543 -13.806543 -1.129838e-07 -2.8828903e-07 -1.0605827e-08 -4.0056531e-08 -13.806543 0 Loop time of 10.6146 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8061877906 -13.8065428938 -13.8065428938 Force two-norm initial, final = 0.0803928 5.29367e-08 Force max component initial, final = 0.0774398 1.39344e-08 Final line search alpha, max atom move = 0.5 6.9672e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.308 | 10.308 | 10.308 | 0.0 | 97.11 Neigh | 0.082046 | 0.082046 | 0.082046 | 0.0 | 0.77 Comm | 0.060487 | 0.060487 | 0.060487 | 0.0 | 0.57 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.01 Other | | 0.1636 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137302 ave 137302 max 137302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137302 Ave neighs/atom = 1183.64 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490077 -13.809556 -13.809556 -4.5532038 2.445617 -2.571479 -13.53375 -13.809556 0 1490100 -13.809655 -13.809655 0.20713778 0.23093815 0.18480271 0.20567249 -13.809655 0 1490200 -13.809667 -13.809667 -0.026008529 -0.051087428 -0.032237894 0.0052997361 -13.809667 0 1490300 -13.809667 -13.809667 -0.047959052 -0.059582989 -0.049454651 -0.034839517 -13.809667 0 1490400 -13.809668 -13.809668 -0.0091497842 -0.021371919 0.03586391 -0.041941344 -13.809668 0 1490500 -13.809668 -13.809668 0.0013350442 0.0014543515 0.0011682826 0.0013824987 -13.809668 0 1490600 -13.809668 -13.809668 -1.2271578e-05 -0.00043835175 -0.00098080466 0.0013823417 -13.809668 0 1490700 -13.809668 -13.809668 -7.2699815e-05 9.4356564e-05 4.4727351e-05 -0.00035718336 -13.809668 0 1490800 -13.809668 -13.809668 -0.00011458947 -8.0797821e-05 -0.00016020064 -0.00010276995 -13.809668 0 1490806 -13.809668 -13.809668 -7.8367377e-06 -3.0679862e-06 -6.1279199e-06 -1.4314307e-05 -13.809668 0 Loop time of 10.9088 on 1 procs for 729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8095563837 -13.8096677723 -13.8096677723 Force two-norm initial, final = 0.0461517 2.10342e-07 Force max component initial, final = 0.0437673 4.62937e-08 Final line search alpha, max atom move = 0.5 2.31469e-08 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.655 | 10.655 | 10.655 | 0.0 | 97.67 Neigh | 0.025789 | 0.025789 | 0.025789 | 0.0 | 0.24 Comm | 0.059317 | 0.059317 | 0.059317 | 0.0 | 0.54 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.01 Other | | 0.1678 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137406 ave 137406 max 137406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137406 Ave neighs/atom = 1184.53 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 : 1490806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490806 -13.809381 -13.809381 0.4718157 1.5509204 -1.3094787 1.1740055 -13.809381 0 1490900 -13.809382 -13.809382 -0.011090677 0.00075309533 -0.027879845 -0.0061452815 -13.809382 0 1491000 -13.809382 -13.809382 -0.0031108942 -0.0048846881 -0.0087546718 0.0043066774 -13.809382 0 1491100 -13.809382 -13.809382 -0.00078871652 -0.0026398376 -0.00096106704 0.0012347551 -13.809382 0 1491164 -13.809382 -13.809382 1.3973537e-07 5.3756361e-06 6.2426549e-06 -1.1199085e-05 -13.809382 0 Loop time of 5.34827 on 1 procs for 358 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8093809624 -13.8093818772 -13.8093818772 Force two-norm initial, final = 0.00762256 9.59888e-08 Force max component initial, final = 0.00501481 3.62115e-08 Final line search alpha, max atom move = 0.5 1.81058e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2367 | 5.2367 | 5.2367 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028527 | 0.028527 | 0.028527 | 0.0 | 0.53 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.00 Modify | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.01 Other | | 0.08261 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137398 ave 137398 max 137398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137398 Ave neighs/atom = 1184.47 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491164 -13.805469 -13.805469 5.9527845 0.48444923 0.16135665 17.212548 -13.805469 0 1491200 -13.805624 -13.805624 1.4928075 1.0184149 2.1047356 1.3552721 -13.805624 0 1491300 -13.805629 -13.805629 0.3133208 0.52069895 0.23897749 0.18028596 -13.805629 0 1491400 -13.805631 -13.805631 -0.02877533 0.11550295 -0.18402671 -0.017802229 -13.805631 0 1491500 -13.805631 -13.805631 0.22722321 0.11873506 0.31678619 0.24614838 -13.805631 0 1491600 -13.805633 -13.805633 -0.0038881981 -0.0083278834 -0.01215537 0.0088186587 -13.805633 0 1491700 -13.805633 -13.805633 0.0072754459 0.0094775566 0.012555403 -0.00020662152 -13.805633 0 1491800 -13.805633 -13.805633 -4.6203059e-05 -5.2412022e-05 -6.2415068e-05 -2.3782088e-05 -13.805633 0 1491880 -13.805633 -13.805633 -2.1816168e-08 4.0194937e-08 9.445853e-10 -1.0658803e-07 -13.805633 0 Loop time of 10.7043 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8054690315 -13.8056327094 -13.8056327094 Force two-norm initial, final = 0.0568874 4.84723e-09 Force max component initial, final = 0.0556566 9.68734e-10 Final line search alpha, max atom move = 0.5 4.84367e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.454 | 10.454 | 10.454 | 0.0 | 97.66 Neigh | 0.025584 | 0.025584 | 0.025584 | 0.0 | 0.24 Comm | 0.05843 | 0.05843 | 0.05843 | 0.0 | 0.55 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.00 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.01 Other | | 0.1651 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137310 ave 137310 max 137310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137310 Ave neighs/atom = 1183.71 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 : 1491880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491880 -13.798749 -13.798749 10.480959 -0.68923782 1.445581 30.686534 -13.798749 0 1491900 -13.799188 -13.799188 0.54055367 1.1047199 0.92845045 -0.41150932 -13.799188 0 1492000 -13.799239 -13.799239 -0.16914678 -0.22220098 -0.25904043 -0.026198939 -13.799239 0 1492100 -13.79924 -13.79924 -0.093186296 -0.089248714 -0.0036746665 -0.18663551 -13.79924 0 1492200 -13.799241 -13.799241 -0.09110702 -0.061808851 -0.22049468 0.0089824723 -13.799241 0 1492300 -13.799242 -13.799242 -0.069932959 -0.17491766 -0.29374988 0.25886866 -13.799242 0 1492400 -13.799243 -13.799243 -0.033965368 -0.034244808 -0.065427243 -0.0022240521 -13.799243 0 1492500 -13.799243 -13.799243 0.010486144 -0.00854108 0.015689411 0.0243101 -13.799243 0 1492600 -13.799243 -13.799243 -0.0020870728 -0.0052087658 -0.0024964479 0.0014439953 -13.799243 0 1492700 -13.799243 -13.799243 -0.0013421734 -0.0020318703 -0.00083871009 -0.0011559397 -13.799243 0 1492800 -13.799243 -13.799243 -3.3317904e-05 0.00039957326 -0.00045790382 -4.1623148e-05 -13.799243 0 1492900 -13.799243 -13.799243 0.00065598109 0.00041506673 0.00087726028 0.00067561625 -13.799243 0 1492937 -13.799243 -13.799243 4.9818318e-08 4.6972052e-06 -1.559924e-06 -2.9878262e-06 -13.799243 0 Loop time of 15.817 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7987489314 -13.7992426016 -13.7992426016 Force two-norm initial, final = 0.101503 5.86444e-07 Force max component initial, final = 0.0992432 1.11448e-07 Final line search alpha, max atom move = 0.5 5.57242e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.434 | 15.434 | 15.434 | 0.0 | 97.58 Neigh | 0.048422 | 0.048422 | 0.048422 | 0.0 | 0.31 Comm | 0.087808 | 0.087808 | 0.087808 | 0.0 | 0.56 Output | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.00 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.01 Other | | 0.2454 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137334 ave 137334 max 137334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137334 Ave neighs/atom = 1183.91 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 : 1492937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492937 -13.790647 -13.790647 13.182478 -1.7940603 2.2970323 39.044463 -13.790647 0 1493000 -13.791401 -13.791401 -1.9862311 -0.84393516 -4.0600239 -1.0547342 -13.791401 0 1493100 -13.791411 -13.791411 -0.20484863 0.034682752 -0.54323179 -0.10599686 -13.791411 0 1493200 -13.791411 -13.791411 0.018258305 0.032128038 0.032042555 -0.0093956779 -13.791411 0 1493300 -13.791412 -13.791412 0.0057652632 0.025089779 -0.02176073 0.01396674 -13.791412 0 1493400 -13.791412 -13.791412 0.00093307192 0.0015365822 0.00027917592 0.00098345768 -13.791412 0 1493500 -13.791412 -13.791412 3.3965696e-06 4.7779746e-06 2.5758113e-06 2.8359229e-06 -13.791412 0 1493600 -13.791412 -13.791412 1.1967996e-07 3.574096e-07 -2.4535116e-08 2.6165399e-08 -13.791412 0 1493644 -13.791412 -13.791412 3.9881834e-09 4.0317849e-09 3.8759276e-09 4.0568376e-09 -13.791412 0 Loop time of 10.5937 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7906467518 -13.7914115502 -13.7914115502 Force two-norm initial, final = 0.12931 3.60352e-11 Force max component initial, final = 0.126315 1.31235e-11 Final line search alpha, max atom move = 0.5 6.56177e-12 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.325 | 10.325 | 10.325 | 0.0 | 97.46 Neigh | 0.044536 | 0.044536 | 0.044536 | 0.0 | 0.42 Comm | 0.059092 | 0.059092 | 0.059092 | 0.0 | 0.56 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.01 Other | | 0.1641 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137190 ave 137190 max 137190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137190 Ave neighs/atom = 1182.67 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 : 1493644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493644 -13.782343 -13.782343 14.035255 -2.6024438 2.6448222 42.063386 -13.782343 0 1493700 -13.783182 -13.783182 0.097096188 0.24575274 -0.033226657 0.078762484 -13.783182 0 1493800 -13.783206 -13.783206 -0.0012122562 0.011751917 -0.057965986 0.0425773 -13.783206 0 1493900 -13.783207 -13.783207 -0.0077039742 0.0087043456 -0.011283495 -0.020532773 -13.783207 0 1494000 -13.783207 -13.783207 -9.0956196e-06 0.00021517539 0.00016338487 -0.00040584711 -13.783207 0 1494100 -13.783207 -13.783207 -0.00032624792 -0.00038758373 -0.00026630638 -0.00032485364 -13.783207 0 1494200 -13.783207 -13.783207 9.6905616e-06 -7.7612731e-05 0.0001273034 -2.0618988e-05 -13.783207 0 1494300 -13.783207 -13.783207 2.5562924e-05 2.4130081e-05 2.3326913e-05 2.9231778e-05 -13.783207 0 1494350 -13.783207 -13.783207 -5.4067232e-09 4.5008444e-07 5.7460719e-07 -1.0409118e-06 -13.783207 0 Loop time of 10.5854 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7823433338 -13.7832065383 -13.7832065383 Force two-norm initial, final = 0.139448 1.68829e-08 Force max component initial, final = 0.136138 3.94131e-09 Final line search alpha, max atom move = 0.5 1.97065e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.317 | 10.317 | 10.317 | 0.0 | 97.46 Neigh | 0.044318 | 0.044318 | 0.044318 | 0.0 | 0.42 Comm | 0.059276 | 0.059276 | 0.059276 | 0.0 | 0.56 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.01 Other | | 0.1642 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137140 ave 137140 max 137140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137140 Ave neighs/atom = 1182.24 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 : 1494350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494350 -13.774546 -13.774546 13.568303 -3.0550455 2.63199 41.127965 -13.774546 0 1494400 -13.775315 -13.775315 0.94332106 0.87480817 0.10874595 1.8464091 -13.775315 0 1494500 -13.775354 -13.775354 0.075410035 0.20461925 -0.1137937 0.13540456 -13.775354 0 1494600 -13.775356 -13.775356 0.0054741165 -0.01866233 0.10128284 -0.066198156 -13.775356 0 1494700 -13.775357 -13.775357 0.057757545 -0.0041550273 0.18437778 -0.0069501238 -13.775357 0 1494800 -13.775357 -13.775357 -0.00042800555 -0.0029469491 -0.0004854903 0.0021484228 -13.775357 0 1494900 -13.775357 -13.775357 0.00033661375 0.0005836581 0.00067914439 -0.00025296124 -13.775357 0 1495000 -13.775357 -13.775357 -1.5440032e-06 -1.6934746e-06 -2.0986825e-06 -8.3985237e-07 -13.775357 0 1495100 -13.775357 -13.775357 5.3632919e-08 8.5988351e-08 7.3999845e-08 9.1055945e-10 -13.775357 0 1495200 -13.775357 -13.775357 -1.6784034e-08 -1.4934026e-08 -2.3074556e-08 -1.2343521e-08 -13.775357 0 1495300 -13.775357 -13.775357 1.569291e-09 2.5791809e-09 6.9778311e-10 1.4309088e-09 -13.775357 0 1495400 -13.775357 -13.775357 1.554166e-10 1.6414552e-10 -8.7907022e-10 1.1811745e-09 -13.775357 0 1495420 -13.775357 -13.775357 -9.5031339e-11 1.0538493e-11 -1.468893e-10 -1.4874321e-10 -13.775357 0 Loop time of 15.9891 on 1 procs for 1070 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7745455459 -13.7753569185 -13.7753569185 Force two-norm initial, final = 0.136454 1.32038e-12 Force max component initial, final = 0.133172 4.81607e-13 Final line search alpha, max atom move = 0.5 2.40804e-13 Iterations, force evaluations = 1070 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.587 | 15.587 | 15.587 | 0.0 | 97.49 Neigh | 0.06246 | 0.06246 | 0.06246 | 0.0 | 0.39 Comm | 0.089136 | 0.089136 | 0.089136 | 0.0 | 0.56 Output | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.00 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.01 Other | | 0.2489 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137068 ave 137068 max 137068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137068 Ave neighs/atom = 1181.62 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 : 1495420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495420 -13.76761 -13.76761 12.238845 -3.1644398 2.4000951 37.480879 -13.76761 0 1495500 -13.768281 -13.768281 0.22976933 0.040721604 0.84443906 -0.19585268 -13.768281 0 1495600 -13.768283 -13.768283 -0.19243188 -0.44821012 0.38479209 -0.5138776 -13.768283 0 1495700 -13.768284 -13.768284 -0.092182031 -0.083790306 -0.037112589 -0.1556432 -13.768284 0 1495800 -13.768284 -13.768284 -0.040199573 0.019506188 -0.062719014 -0.077385894 -13.768284 0 1495900 -13.768284 -13.768284 0.071827249 0.12787065 0.087748568 -0.00013747133 -13.768284 0 1496000 -13.768284 -13.768284 -0.0024524594 0.0010421279 -0.0047886209 -0.0036108853 -13.768284 0 1496100 -13.768284 -13.768284 0.00026799533 0.0010244561 -0.00036884598 0.00014837582 -13.768284 0 1496200 -13.768284 -13.768284 0.00095592948 0.00030921176 0.00095714192 0.0016014348 -13.768284 0 1496300 -13.768284 -13.768284 1.7942207e-05 5.9286125e-05 -5.7828015e-05 5.236851e-05 -13.768284 0 1496400 -13.768284 -13.768284 2.9438471e-06 5.162692e-06 2.6457538e-06 1.0230954e-06 -13.768284 0 1496487 -13.768284 -13.768284 8.2139752e-07 5.1420665e-07 1.2448576e-07 1.8255002e-06 -13.768284 0 Loop time of 15.9311 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7676096486 -13.7682839037 -13.7682839037 Force two-norm initial, final = 0.124463 1.05211e-08 Force max component initial, final = 0.121418 5.91349e-09 Final line search alpha, max atom move = 0.5 2.95674e-09 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.537 | 15.537 | 15.537 | 0.0 | 97.53 Neigh | 0.05539 | 0.05539 | 0.05539 | 0.0 | 0.35 Comm | 0.088546 | 0.088546 | 0.088546 | 0.0 | 0.56 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.00 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.01 Other | | 0.2484 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137004 ave 137004 max 137004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137004 Ave neighs/atom = 1181.07 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 : 1496487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496487 -13.761687 -13.761687 10.552622 -3.0427546 2.0582284 32.642392 -13.761687 0 1496500 -13.762097 -13.762097 0.12777343 0.41106116 0.64078389 -0.66852476 -13.762097 0 1496600 -13.762192 -13.762192 -0.074283157 0.28195594 -1.0511737 0.54636828 -13.762192 0 1496700 -13.762197 -13.762197 -0.057430045 0.11543025 0.15354964 -0.44127002 -13.762197 0 1496800 -13.762197 -13.762197 -0.00015432143 8.7649438e-05 -0.002785454 0.0022348403 -13.762197 0 1496900 -13.762197 -13.762197 0.0002977142 6.5337376e-05 0.0017989606 -0.00097115544 -13.762197 0 1497000 -13.762197 -13.762197 3.1542237e-08 -6.4667721e-07 5.9979473e-07 1.4150919e-07 -13.762197 0 1497100 -13.762197 -13.762197 4.342486e-11 3.1923713e-10 -3.1370246e-10 1.2473991e-10 -13.762197 0 1497149 -13.762197 -13.762197 -3.4017239e-11 5.9394286e-11 -1.8165987e-11 -1.4328002e-10 -13.762197 0 Loop time of 9.91161 on 1 procs for 662 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7616866054 -13.7621969311 -13.7621969311 Force two-norm initial, final = 0.108463 1.13339e-12 Force max component initial, final = 0.105789 4.64342e-13 Final line search alpha, max atom move = 1 4.64342e-13 Iterations, force evaluations = 662 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6318 | 9.6318 | 9.6318 | 0.0 | 97.18 Neigh | 0.069097 | 0.069097 | 0.069097 | 0.0 | 0.70 Comm | 0.056477 | 0.056477 | 0.056477 | 0.0 | 0.57 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.01 Other | | 0.1534 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136933 ave 136933 max 136933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136933 Ave neighs/atom = 1180.46 Neighbor list builds = 38 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 : 1497149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497149 -13.756825 -13.756825 8.7119363 -2.6565736 1.7029522 27.08943 -13.756825 0 1497200 -13.757168 -13.757168 0.17319131 -0.074954473 0.78829825 -0.19376986 -13.757168 0 1497300 -13.757178 -13.757178 -0.049619389 -0.15346161 -0.26037495 0.2649784 -13.757178 0 1497400 -13.757179 -13.757179 0.02993539 0.032305039 0.048007695 0.0094934372 -13.757179 0 1497500 -13.757179 -13.757179 -0.0015675415 -0.0066212227 0.0031053304 -0.0011867323 -13.757179 0 1497600 -13.757179 -13.757179 0.0033620955 -0.0034627569 -0.0014179962 0.01496704 -13.757179 0 1497700 -13.757179 -13.757179 -0.0024434883 -0.001450061 -0.0011923562 -0.0046880477 -13.757179 0 1497800 -13.757179 -13.757179 0.0037739291 0.0038924765 0.0035373581 0.0038919527 -13.757179 0 1497900 -13.757179 -13.757179 0.00056337824 0.00064199143 0.00065324623 0.00039489705 -13.757179 0 1498000 -13.757179 -13.757179 -0.00074512274 -0.00027877559 -0.00023875198 -0.0017178406 -13.757179 0 1498100 -13.757179 -13.757179 9.6910069e-07 -1.6209362e-06 -2.1185514e-06 6.6467897e-06 -13.757179 0 1498200 -13.757179 -13.757179 1.8419244e-07 5.0667671e-07 4.2519607e-07 -3.7929546e-07 -13.757179 0 1498204 -13.757179 -13.757179 1.4332793e-09 6.3539277e-09 4.5340934e-09 -6.5881833e-09 -13.757179 0 Loop time of 15.7052 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.756825092 -13.7571786839 -13.7571786839 Force two-norm initial, final = 0.0900503 1.07718e-10 Force max component initial, final = 0.0878263 2.25166e-11 Final line search alpha, max atom move = 0.5 1.12583e-11 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.327 | 15.327 | 15.327 | 0.0 | 97.59 Neigh | 0.047366 | 0.047366 | 0.047366 | 0.0 | 0.30 Comm | 0.086706 | 0.086706 | 0.086706 | 0.0 | 0.55 Output | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.00 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.01 Other | | 0.2428 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136917 ave 136917 max 136917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136917 Ave neighs/atom = 1180.32 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 : 1498204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498204 -13.753028 -13.753028 6.7936994 -2.1970028 1.3301144 21.247987 -13.753028 0 1498300 -13.753246 -13.753246 0.18210486 -0.077748308 0.58802546 0.03603741 -13.753246 0 1498400 -13.753247 -13.753247 0.042481031 -0.037481985 0.11906764 0.045857435 -13.753247 0 1498500 -13.753247 -13.753247 0.096005211 0.15764901 0.064460349 0.065906275 -13.753247 0 1498600 -13.753248 -13.753248 0.0066012988 -0.0015052531 0.0467205 -0.02541135 -13.753248 0 1498700 -13.753248 -13.753248 3.2718764e-06 3.3563068e-05 3.5404934e-05 -5.9152373e-05 -13.753248 0 1498800 -13.753248 -13.753248 2.2383146e-05 2.6785077e-05 1.2301937e-05 2.8062424e-05 -13.753248 0 1498882 -13.753248 -13.753248 7.0522843e-08 -5.1752467e-08 1.962299e-07 6.7091091e-08 -13.753248 0 Loop time of 10.1262 on 1 procs for 678 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7530275941 -13.7532475485 -13.7532475485 Force two-norm initial, final = 0.0706709 7.60124e-10 Force max component initial, final = 0.0689101 6.36549e-10 Final line search alpha, max atom move = 1 6.36549e-10 Iterations, force evaluations = 678 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8831 | 9.8831 | 9.8831 | 0.0 | 97.60 Neigh | 0.029304 | 0.029304 | 0.029304 | 0.0 | 0.29 Comm | 0.055747 | 0.055747 | 0.055747 | 0.0 | 0.55 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.01 Other | | 0.1572 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136845 ave 136845 max 136845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136845 Ave neighs/atom = 1179.7 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 : 1498882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498882 -13.750276 -13.750276 4.9195253 -1.6352089 0.95658325 15.437202 -13.750276 0 1498900 -13.750375 -13.750375 -0.94337168 -0.055126532 -0.44732034 -2.3276682 -13.750375 0 1499000 -13.750391 -13.750391 -0.16565677 -0.12709884 -0.35055287 -0.019318613 -13.750391 0 1499100 -13.750393 -13.750393 -0.11730994 -0.25641143 -0.027134419 -0.068383984 -13.750393 0 1499200 -13.750393 -13.750393 0.0055600094 0.029308504 0.077589716 -0.090218193 -13.750393 0 1499300 -13.750393 -13.750393 -0.0013801877 -2.3799264e-05 -0.0054598585 0.0013430946 -13.750393 0 1499400 -13.750393 -13.750393 -0.00033422503 -0.0028785576 0.00048752719 0.0013883553 -13.750393 0 1499447 -13.750393 -13.750393 -6.3494069e-06 -1.0103216e-05 -5.9003371e-05 5.0058366e-05 -13.750393 0 Loop time of 8.41402 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 = -13.7502758445 -13.7503930738 -13.7503930738 Force two-norm initial, final = 0.051353 4.64561e-07 Force max component initial, final = 0.0500779 1.91439e-07 Final line search alpha, max atom move = 1 1.91439e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2164 | 8.2164 | 8.2164 | 0.0 | 97.65 Neigh | 0.018545 | 0.018545 | 0.018545 | 0.0 | 0.22 Comm | 0.047158 | 0.047158 | 0.047158 | 0.0 | 0.56 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.01 Other | | 0.1312 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136893 ave 136893 max 136893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136893 Ave neighs/atom = 1180.11 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 : 1499447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499447 -13.748549 -13.748549 3.0731138 -1.0468174 0.60575754 9.6604012 -13.748549 0 1499500 -13.748595 -13.748595 0.0094445267 -0.022648158 0.07015268 -0.019170942 -13.748595 0 1499600 -13.748596 -13.748596 -0.023820981 -0.019138665 -0.015881241 -0.036443038 -13.748596 0 1499700 -13.748596 -13.748596 0.0034230513 -0.0044783077 0.0013511512 0.01339631 -13.748596 0 1499800 -13.748596 -13.748596 -0.022202198 0.020280639 -0.037624741 -0.049262492 -13.748596 0 1499900 -13.748596 -13.748596 -0.00034486573 -0.0015026129 -0.0014541381 0.0019221537 -13.748596 0 1500000 -13.748596 -13.748596 0.0021874476 0.0022810886 0.0022726614 0.0020085927 -13.748596 0 1500100 -13.748596 -13.748596 -4.4230833e-06 4.0654535e-06 3.6684399e-06 -2.1003143e-05 -13.748596 0 1500151 -13.748596 -13.748596 -8.1391563e-07 -2.7252982e-06 -2.6228727e-06 2.9064241e-06 -13.748596 0 Loop time of 10.4904 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7485494793 -13.7485961336 -13.7485961336 Force two-norm initial, final = 0.0321473 1.92781e-08 Force max component initial, final = 0.0313442 9.43019e-09 Final line search alpha, max atom move = 0.5 4.71509e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.257 | 10.257 | 10.257 | 0.0 | 97.77 Neigh | 0.011134 | 0.011134 | 0.011134 | 0.0 | 0.11 Comm | 0.057227 | 0.057227 | 0.057227 | 0.0 | 0.55 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.01 Other | | 0.1643 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136893 ave 136893 max 136893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136893 Ave neighs/atom = 1180.11 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500151 -13.747831 -13.747831 1.2788339 -0.44722593 0.25879981 4.0249277 -13.747831 0 1500200 -13.747839 -13.747839 0.061617595 0.12086674 0.054175128 0.0098109169 -13.747839 0 1500300 -13.747839 -13.747839 -0.027697105 -0.058620483 -0.025339556 0.00086872479 -13.747839 0 1500400 -13.747839 -13.747839 0.028701055 0.037076601 0.045970692 0.0030558725 -13.747839 0 1500500 -13.747839 -13.747839 -0.01157632 -0.0024621805 -0.026833134 -0.005433645 -13.747839 0 1500600 -13.747839 -13.747839 -0.00057158765 -0.00057478498 -0.00057517799 -0.00056479998 -13.747839 0 1500700 -13.747839 -13.747839 -8.7986867e-06 -0.00028726969 -7.7655942e-05 0.00033852957 -13.747839 0 1500800 -13.747839 -13.747839 0.00014361419 0.00011349215 0.00018028682 0.0001370636 -13.747839 0 1500900 -13.747839 -13.747839 -2.0646629e-05 -2.1375514e-05 -4.1752647e-05 1.1882728e-06 -13.747839 0 1501000 -13.747839 -13.747839 -4.2618579e-08 2.8650665e-08 5.8027261e-08 -2.1453366e-07 -13.747839 0 1501100 -13.747839 -13.747839 7.3774716e-08 1.5261483e-08 -1.9232019e-08 2.2529468e-07 -13.747839 0 1501200 -13.747839 -13.747839 7.9271433e-10 1.0581022e-10 8.5508128e-10 1.4172515e-09 -13.747839 0 1501242 -13.747839 -13.747839 -1.4158911e-10 -1.9449972e-10 -2.1633044e-10 -1.3937157e-11 -13.747839 0 Loop time of 16.2208 on 1 procs for 1091 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7478312131 -13.7478394677 -13.7478394677 Force two-norm initial, final = 0.0134002 1.0976e-12 Force max component initial, final = 0.0130609 7.02025e-13 Final line search alpha, max atom move = 1 7.02025e-13 Iterations, force evaluations = 1091 2179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.869 | 15.869 | 15.869 | 0.0 | 97.83 Neigh | 0.0073833 | 0.0073833 | 0.0073833 | 0.0 | 0.05 Comm | 0.08812 | 0.08812 | 0.08812 | 0.0 | 0.54 Output | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.00 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.01 Other | | 0.2552 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136843 ave 136843 max 136843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136843 Ave neighs/atom = 1179.68 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501242 -13.748114 -13.748114 -0.44380996 0.19925255 -0.087892619 -1.4427898 -13.748114 0 1501300 -13.748115 -13.748115 0.016275694 0.033471545 -0.023188575 0.038544111 -13.748115 0 1501400 -13.748115 -13.748115 0.00011469551 -0.0002101363 0.0001914793 0.00036274353 -13.748115 0 1501500 -13.748115 -13.748115 9.1864686e-05 0.00016431239 0.00020556113 -9.4279459e-05 -13.748115 0 1501597 -13.748115 -13.748115 6.9537819e-10 2.1007517e-09 3.8273939e-10 -3.9735648e-10 -13.748115 0 Loop time of 5.27038 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7481143926 -13.7481154748 -13.7481154748 Force two-norm initial, final = 0.00481805 7.5405e-10 Force max component initial, final = 0.00468209 1.76462e-10 Final line search alpha, max atom move = 0.5 8.8231e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1588 | 5.1588 | 5.1588 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028603 | 0.028603 | 0.028603 | 0.0 | 0.54 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.00 Modify | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.01 Other | | 0.08262 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136707 ave 136707 max 136707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136707 Ave neighs/atom = 1178.51 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501597 -13.749403 -13.749403 -2.1304501 0.78034001 -0.42543636 -6.7462541 -13.749403 0 1501600 -13.749405 -13.749405 1.006089 -1.2560457 0.34975065 3.9245619 -13.749405 0 1501700 -13.749427 -13.749427 0.013538794 0.033258075 -0.0318554 0.039213706 -13.749427 0 1501800 -13.749427 -13.749427 -0.012098505 -0.017242084 -0.0005357943 -0.018517638 -13.749427 0 1501900 -13.749427 -13.749427 0.0060167497 -0.002469486 -0.013606492 0.034126227 -13.749427 0 1502000 -13.749427 -13.749427 -0.0060128079 -0.014076745 0.0012768998 -0.0052385784 -13.749427 0 1502100 -13.749427 -13.749427 0.0023919737 0.0020491618 0.0018179567 0.0033088028 -13.749427 0 1502200 -13.749427 -13.749427 -0.00050104919 0.001234547 0.00055757888 -0.0032952735 -13.749427 0 1502300 -13.749427 -13.749427 6.0601151e-05 -0.00029680928 0.00014165491 0.00033695782 -13.749427 0 1502400 -13.749427 -13.749427 2.7143106e-05 -0.00018948601 0.00048439666 -0.00021348134 -13.749427 0 1502500 -13.749427 -13.749427 -7.5916641e-08 -1.5405631e-07 -2.3572071e-08 -5.0121541e-08 -13.749427 0 1502600 -13.749427 -13.749427 -2.4733037e-08 -2.9673022e-08 -3.5278581e-08 -9.2475073e-09 -13.749427 0 1502652 -13.749427 -13.749427 2.3498275e-10 -4.2287053e-12 -1.6796442e-11 7.2597341e-10 -13.749427 0 Loop time of 15.6936 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7494029504 -13.749427172 -13.749427172 Force two-norm initial, final = 0.0224723 2.86231e-12 Force max component initial, final = 0.0218923 2.35586e-12 Final line search alpha, max atom move = 0.5 1.17793e-12 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.353 | 15.353 | 15.353 | 0.0 | 97.83 Neigh | 0.0073071 | 0.0073071 | 0.0073071 | 0.0 | 0.05 Comm | 0.085787 | 0.085787 | 0.085787 | 0.0 | 0.55 Output | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.00 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.01 Other | | 0.2463 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136723 ave 136723 max 136723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136723 Ave neighs/atom = 1178.65 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502652 -13.751711 -13.751711 -3.8266177 1.2918274 -0.74454552 -12.027135 -13.751711 0 1502700 -13.751786 -13.751786 -0.16676577 -0.073922811 0.63049911 -1.0568736 -13.751786 0 1502800 -13.751788 -13.751788 0.092813792 0.041217409 0.077792112 0.15943185 -13.751788 0 1502900 -13.751789 -13.751789 0.053798362 0.024442561 0.086658786 0.050293739 -13.751789 0 1503000 -13.751789 -13.751789 0.035927972 0.017965008 0.079656244 0.010162663 -13.751789 0 1503100 -13.751789 -13.751789 -0.019847163 -0.0050177338 -0.031674719 -0.022849037 -13.751789 0 1503200 -13.751789 -13.751789 0.0047477053 0.014798321 -0.00028225563 -0.00027294965 -13.751789 0 1503300 -13.751789 -13.751789 0.00029554586 0.0026952988 -0.0033163885 0.0015077272 -13.751789 0 1503400 -13.751789 -13.751789 0.00023234901 -0.00022115646 -7.2952515e-05 0.00099115601 -13.751789 0 1503500 -13.751789 -13.751789 0.00020851007 0.00070719822 9.3884584e-05 -0.00017555258 -13.751789 0 1503600 -13.751789 -13.751789 8.9948495e-06 -9.719997e-06 2.2088986e-05 1.4615559e-05 -13.751789 0 1503648 -13.751789 -13.751789 -9.4032385e-08 -2.0663377e-07 -2.4974595e-07 1.7428256e-07 -13.751789 0 Loop time of 14.7673 on 1 procs for 996 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7517113801 -13.7517885876 -13.7517885876 Force two-norm initial, final = 0.0400116 1.38084e-09 Force max component initial, final = 0.0390259 8.10262e-10 Final line search alpha, max atom move = 1 8.10262e-10 Iterations, force evaluations = 996 1989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.438 | 14.438 | 14.438 | 0.0 | 97.77 Neigh | 0.018202 | 0.018202 | 0.018202 | 0.0 | 0.12 Comm | 0.080647 | 0.080647 | 0.080647 | 0.0 | 0.55 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.01 Other | | 0.2288 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136731 ave 136731 max 136731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136731 Ave neighs/atom = 1178.72 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 : 1503648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503648 -13.755059 -13.755059 -5.4176908 1.7907328 -1.0656336 -16.978172 -13.755059 0 1503700 -13.755213 -13.755213 -0.30488196 -0.37425935 -0.29164875 -0.24873779 -13.755213 0 1503800 -13.755218 -13.755218 0.080629044 0.23411239 -0.060032953 0.067807699 -13.755218 0 1503900 -13.755218 -13.755218 0.0011514493 -0.00095125237 0.0078275276 -0.0034219273 -13.755218 0 1504000 -13.755218 -13.755218 0.00011131688 0.00053102177 -2.2629844e-06 -0.00019480814 -13.755218 0 1504100 -13.755218 -13.755218 0.00080486217 0.00055385529 0.0014592509 0.00040148029 -13.755218 0 1504200 -13.755218 -13.755218 -0.0010343237 -0.00046429497 -0.0013319975 -0.0013066786 -13.755218 0 1504300 -13.755218 -13.755218 1.7174641e-05 2.0230224e-05 7.89254e-06 2.3401159e-05 -13.755218 0 1504354 -13.755218 -13.755218 -5.2568045e-10 1.9748933e-09 2.4008457e-08 -2.7560391e-08 -13.755218 0 Loop time of 10.5067 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7550594522 -13.7552178938 -13.7552178938 Force two-norm initial, final = 0.0564844 4.43778e-09 Force max component initial, final = 0.0550822 8.17832e-10 Final line search alpha, max atom move = 0.5 4.08916e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.259 | 10.259 | 10.259 | 0.0 | 97.64 Neigh | 0.025463 | 0.025463 | 0.025463 | 0.0 | 0.24 Comm | 0.05774 | 0.05774 | 0.05774 | 0.0 | 0.55 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.01 Other | | 0.1633 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136787 ave 136787 max 136787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136787 Ave neighs/atom = 1179.2 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 : 1504354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504354 -13.759464 -13.759464 -6.9524128 2.2096626 -1.3369858 -21.729915 -13.759464 0 1504400 -13.75972 -13.75972 1.6644444 0.11710979 3.2601516 1.6160717 -13.75972 0 1504500 -13.759729 -13.759729 -0.19921162 -0.44551637 0.034622745 -0.18674124 -13.759729 0 1504600 -13.75973 -13.75973 -0.029573948 -0.032518603 -0.095226662 0.039023421 -13.75973 0 1504700 -13.75973 -13.75973 -0.030636422 0.13863097 -0.182163 -0.048377229 -13.75973 0 1504800 -13.759731 -13.759731 -0.00099187025 -0.00025448779 -0.00141288 -0.001308243 -13.759731 0 1504900 -13.759731 -13.759731 -0.0014619729 -0.0025846467 -0.00028234306 -0.0015189291 -13.759731 0 1504973 -13.759731 -13.759731 8.7936407e-05 0.00016024644 -7.7213275e-05 0.00018077606 -13.759731 0 Loop time of 9.22214 on 1 procs for 619 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7594644875 -13.7597306203 -13.7597306203 Force two-norm initial, final = 0.0722651 8.26938e-07 Force max component initial, final = 0.0704822 5.86361e-07 Final line search alpha, max atom move = 1 5.86361e-07 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9948 | 8.9948 | 8.9948 | 0.0 | 97.54 Neigh | 0.032845 | 0.032845 | 0.032845 | 0.0 | 0.36 Comm | 0.051445 | 0.051445 | 0.051445 | 0.0 | 0.56 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.01 Other | | 0.1422 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136923 ave 136923 max 136923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136923 Ave neighs/atom = 1180.37 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 : 1504973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504973 -13.764929 -13.764929 -8.4889195 2.4469646 -1.6384369 -26.275286 -13.764929 0 1505000 -13.765282 -13.765282 3.124991 3.6422183 -0.83566804 6.5684226 -13.765282 0 1505100 -13.765325 -13.765325 0.042794632 -0.0030618354 -0.018635853 0.15008158 -13.765325 0 1505200 -13.765325 -13.765325 0.089167876 0.10411632 0.13741121 0.025976099 -13.765325 0 1505300 -13.765325 -13.765325 -0.00076098215 -0.022951038 -0.002874979 0.023543071 -13.765325 0 1505400 -13.765325 -13.765325 0.0011303119 0.002002245 0.0015748483 -0.00018615752 -13.765325 0 1505500 -13.765325 -13.765325 0.0043185038 0.0047072379 0.0030278175 0.005220456 -13.765325 0 1505600 -13.765325 -13.765325 1.5833336e-05 -1.2223315e-05 -2.1069389e-06 6.1830261e-05 -13.765325 0 1505684 -13.765325 -13.765325 -3.3531477e-07 -1.487024e-05 1.9906307e-05 -6.0420116e-06 -13.765325 0 Loop time of 10.6223 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.764929088 -13.765325421 -13.765325421 Force two-norm initial, final = 0.0873067 1.1865e-07 Force max component initial, final = 0.0852004 6.45279e-08 Final line search alpha, max atom move = 0.5 3.2264e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.333 | 10.333 | 10.333 | 0.0 | 97.28 Neigh | 0.062274 | 0.062274 | 0.062274 | 0.0 | 0.59 Comm | 0.061197 | 0.061197 | 0.061197 | 0.0 | 0.58 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.01 Other | | 0.1646 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136931 ave 136931 max 136931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136931 Ave neighs/atom = 1180.44 Neighbor list builds = 34 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505684 -13.771418 -13.771418 -9.8969389 2.5308707 -1.9160729 -30.305614 -13.771418 0 1505700 -13.771876 -13.771876 0.18124554 -1.58097 -0.27539557 2.4001022 -13.771876 0 1505800 -13.771955 -13.771955 -0.17154401 -0.31876751 -0.11211589 -0.08374863 -13.771955 0 1505900 -13.771955 -13.771955 -0.092587495 0.078911453 -0.22885687 -0.12781707 -13.771955 0 1506000 -13.771956 -13.771956 0.0021713338 -0.041848164 0.025217919 0.023144246 -13.771956 0 1506100 -13.771956 -13.771956 0.014902376 -0.061056962 0.03743176 0.068332331 -13.771956 0 1506200 -13.771956 -13.771956 0.012250374 -5.8902791e-05 0.03118791 0.0056221151 -13.771956 0 1506300 -13.771956 -13.771956 0.0079788489 0.017439553 0.0050169749 0.0014800193 -13.771956 0 1506400 -13.771956 -13.771956 0.0018600783 0.0059668432 0.0054848931 -0.0058715015 -13.771956 0 1506500 -13.771956 -13.771956 -0.00067159713 0.00022486756 -5.3452818e-05 -0.0021862061 -13.771956 0 1506600 -13.771956 -13.771956 0.00011350753 -4.9624326e-05 6.1121384e-05 0.00032902552 -13.771956 0 1506700 -13.771956 -13.771956 -0.00020139304 -0.00024775945 0.00013173146 -0.00048815114 -13.771956 0 1506741 -13.771956 -13.771956 -5.8308434e-07 -7.6682459e-07 -7.5419989e-08 -9.0700844e-07 -13.771956 0 Loop time of 15.779 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7714178426 -13.7719558241 -13.7719558241 Force two-norm initial, final = 0.100614 2.48261e-07 Force max component initial, final = 0.0982343 4.49523e-08 Final line search alpha, max atom move = 0.5 2.24762e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.387 | 15.387 | 15.387 | 0.0 | 97.52 Neigh | 0.054917 | 0.054917 | 0.054917 | 0.0 | 0.35 Comm | 0.088974 | 0.088974 | 0.088974 | 0.0 | 0.56 Output | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.00 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.01 Other | | 0.2463 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137042 ave 137042 max 137042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137042 Ave neighs/atom = 1181.4 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 : 1506741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506741 -13.778812 -13.778812 -10.974116 2.5569742 -2.0892637 -33.390057 -13.778812 0 1506800 -13.779465 -13.779465 -0.12045618 -0.16702295 -0.13508924 -0.059256363 -13.779465 0 1506900 -13.77948 -13.77948 0.02528359 0.04373286 -0.058776552 0.090894461 -13.77948 0 1507000 -13.779481 -13.779481 -0.028376351 -0.22950683 0.037410078 0.1069677 -13.779481 0 1507100 -13.779481 -13.779481 0.00059252174 0.0008220216 0.0012798851 -0.00032434151 -13.779481 0 1507200 -13.779481 -13.779481 -0.00037432561 -0.0010767396 0.00036667555 -0.00041291274 -13.779481 0 1507300 -13.779481 -13.779481 -0.00061723705 -0.0010661013 0.00025188802 -0.0010374979 -13.779481 0 1507400 -13.779481 -13.779481 -4.4265723e-05 -0.00025145499 6.2194012e-05 5.6463805e-05 -13.779481 0 1507447 -13.779481 -13.779481 -1.476014e-08 -1.694329e-08 -4.8944778e-09 -2.2442653e-08 -13.779481 0 Loop time of 10.5826 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7788121211 -13.7794806775 -13.7794806775 Force two-norm initial, final = 0.110793 7.33457e-09 Force max component initial, final = 0.108188 1.72755e-09 Final line search alpha, max atom move = 0.5 8.63775e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.293 | 10.293 | 10.293 | 0.0 | 97.26 Neigh | 0.064104 | 0.064104 | 0.064104 | 0.0 | 0.61 Comm | 0.060779 | 0.060779 | 0.060779 | 0.0 | 0.57 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.00 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.01 Other | | 0.1637 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137098 ave 137098 max 137098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137098 Ave neighs/atom = 1181.88 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507447 -13.786836 -13.786836 -11.648731 2.3100371 -2.2006424 -35.055588 -13.786836 0 1507500 -13.787561 -13.787561 2.2912271 1.9668464 2.2716003 2.6352345 -13.787561 0 1507600 -13.787581 -13.787581 -0.71969477 -0.49986896 -0.47260181 -1.1866135 -13.787581 0 1507700 -13.787583 -13.787583 -0.13574104 -0.32695336 -0.26262927 0.18235949 -13.787583 0 1507800 -13.787586 -13.787586 0.60264971 -0.78799658 0.0099757022 2.58597 -13.787586 0 1507900 -13.787588 -13.787588 0.001535747 0.0020945254 0.0023438114 0.00016890425 -13.787588 0 1508000 -13.787588 -13.787588 -7.8645913e-05 -8.9326487e-05 0.00024015471 -0.00038676596 -13.787588 0 1508100 -13.787588 -13.787588 -3.7633099e-05 -3.452011e-05 4.024717e-05 -0.00011862636 -13.787588 0 1508153 -13.787588 -13.787588 -1.3484418e-09 -1.2355897e-08 1.2537334e-08 -4.2267625e-09 -13.787588 0 Loop time of 10.6188 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7868361925 -13.7875883436 -13.7875883436 Force two-norm initial, final = 0.116238 9.34651e-09 Force max component initial, final = 0.113534 2.22192e-09 Final line search alpha, max atom move = 0.5 1.11096e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.315 | 10.315 | 10.315 | 0.0 | 97.14 Neigh | 0.077016 | 0.077016 | 0.077016 | 0.0 | 0.73 Comm | 0.061643 | 0.061643 | 0.061643 | 0.0 | 0.58 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.01 Other | | 0.1646 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137214 ave 137214 max 137214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137214 Ave neighs/atom = 1182.88 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 : 1508153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508153 -13.794968 -13.794968 -11.581451 1.7955878 -2.0590579 -34.480883 -13.794968 0 1508200 -13.795671 -13.795671 -0.27873338 -0.031541951 -0.51712085 -0.28753733 -13.795671 0 1508300 -13.795695 -13.795695 -0.32132249 -0.67840385 -0.4608782 0.17531456 -13.795695 0 1508400 -13.795703 -13.795703 -0.1684678 0.22072481 -0.16191534 -0.56421287 -13.795703 0 1508500 -13.795704 -13.795704 0.0095337237 -0.044499412 0.026281447 0.046819136 -13.795704 0 1508600 -13.795704 -13.795704 -0.072626345 -0.080650786 -0.049295792 -0.087932458 -13.795704 0 1508700 -13.795704 -13.795704 -0.016658429 -0.021856831 0.00243261 -0.030551066 -13.795704 0 1508800 -13.795704 -13.795704 3.8675938e-05 0.00032454691 4.7214481e-05 -0.00025573358 -13.795704 0 1508866 -13.795704 -13.795704 -7.6876468e-05 -9.942543e-05 -0.00016747506 3.6271089e-05 -13.795704 0 Loop time of 10.7173 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7949682056 -13.7957041229 -13.7957041229 Force two-norm initial, final = 0.114216 6.88469e-07 Force max component initial, final = 0.111621 5.41945e-07 Final line search alpha, max atom move = 0.5 2.70972e-07 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.422 | 10.422 | 10.422 | 0.0 | 97.25 Neigh | 0.066072 | 0.066072 | 0.066072 | 0.0 | 0.62 Comm | 0.061285 | 0.061285 | 0.061285 | 0.0 | 0.57 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.01 Other | | 0.1666 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137254 ave 137254 max 137254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137254 Ave neighs/atom = 1183.22 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 : 1508866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508866 -13.80234 -13.80234 -10.310618 1.0029529 -1.6025824 -30.332225 -13.80234 0 1508900 -13.802861 -13.802861 -0.45956476 -0.35850294 -0.45247311 -0.56771824 -13.802861 0 1509000 -13.802911 -13.802911 0.018529379 0.84145197 -0.64963345 -0.13623039 -13.802911 0 1509100 -13.802912 -13.802912 -0.067362353 -0.070485592 0.0030817604 -0.13468323 -13.802912 0 1509200 -13.802912 -13.802912 -0.014609644 -0.032819872 -0.030543543 0.019534481 -13.802912 0 1509300 -13.802912 -13.802912 0.018926489 0.077951881 0.0093418731 -0.030514286 -13.802912 0 1509400 -13.802912 -13.802912 0.0040791494 0.0052453548 0.011349441 -0.0043573478 -13.802912 0 1509500 -13.802912 -13.802912 0.00027215695 -0.00044899662 0.00043609718 0.00082937029 -13.802912 0 1509600 -13.802912 -13.802912 -2.098225e-05 -1.4369191e-05 -3.1752261e-05 -1.6825296e-05 -13.802912 0 1509700 -13.802912 -13.802912 9.0068186e-08 -1.0384041e-06 8.6416592e-07 4.4444272e-07 -13.802912 0 1509800 -13.802912 -13.802912 5.3266482e-08 6.3097384e-08 5.0123535e-08 4.6578526e-08 -13.802912 0 1509900 -13.802912 -13.802912 -5.2600579e-11 -8.3764674e-11 -6.4952974e-11 -9.0840901e-12 -13.802912 0 1510000 -13.802912 -13.802912 1.4284954e-10 2.6388071e-10 9.1303591e-11 7.3364326e-11 -13.802912 0 1510001 -13.802912 -13.802912 -2.4656823e-11 7.7538046e-11 -1.1524077e-10 -3.6267741e-11 -13.802912 0 Loop time of 17.0487 on 1 procs for 1135 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8023397054 -13.8029122379 -13.8029122379 Force two-norm initial, final = 0.100365 4.70992e-13 Force max component initial, final = 0.0981479 3.72772e-13 Final line search alpha, max atom move = 1 3.72772e-13 Iterations, force evaluations = 1135 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.602 | 16.602 | 16.602 | 0.0 | 97.38 Neigh | 0.08689 | 0.08689 | 0.08689 | 0.0 | 0.51 Comm | 0.095932 | 0.095932 | 0.095932 | 0.0 | 0.56 Output | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.00 Modify | 0.0011213 | 0.0011213 | 0.0011213 | 0.0 | 0.01 Other | | 0.262 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137342 ave 137342 max 137342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137342 Ave neighs/atom = 1183.98 Neighbor list builds = 48 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510001 -13.807739 -13.807739 -7.4232284 0.044511971 -0.69759835 -21.616599 -13.807739 0 1510100 -13.808026 -13.808026 -0.064934952 -0.032991364 -0.07684423 -0.084969261 -13.808026 0 1510200 -13.808027 -13.808027 -0.0010515863 -0.0065189384 0.0085313403 -0.0051671609 -13.808027 0 1510300 -13.808027 -13.808027 -0.002359538 0.0066395048 -0.0082312249 -0.0054868938 -13.808027 0 1510400 -13.808027 -13.808027 -0.0038036459 -0.0032623773 -0.0043153519 -0.0038332085 -13.808027 0 1510500 -13.808027 -13.808027 -0.002656719 -0.0048125016 -0.00063158372 -0.0025260717 -13.808027 0 1510600 -13.808027 -13.808027 -0.0022229586 -0.0025173444 -0.0029165054 -0.0012350259 -13.808027 0 1510700 -13.808027 -13.808027 -0.0010932895 -0.00057202584 -0.0016283342 -0.0010795085 -13.808027 0 1510800 -13.808027 -13.808027 1.941274e-05 3.5930814e-05 4.2876298e-06 1.8019777e-05 -13.808027 0 1510900 -13.808027 -13.808027 4.0787892e-07 -1.6593308e-06 -8.8728455e-07 3.7702521e-06 -13.808027 0 1511000 -13.808027 -13.808027 -3.72703e-08 -2.2309649e-08 -3.1273244e-08 -5.8228008e-08 -13.808027 0 1511064 -13.808027 -13.808027 -8.0217381e-10 -1.0231815e-09 -8.3373834e-10 -5.4960162e-10 -13.808027 0 Loop time of 15.8911 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8077392472 -13.808027222 -13.808027222 Force two-norm initial, final = 0.071438 4.2756e-11 Force max component initial, final = 0.0699198 8.29308e-12 Final line search alpha, max atom move = 0.5 4.14654e-12 Iterations, force evaluations = 1063 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.489 | 15.489 | 15.489 | 0.0 | 97.47 Neigh | 0.068443 | 0.068443 | 0.068443 | 0.0 | 0.43 Comm | 0.088586 | 0.088586 | 0.088586 | 0.0 | 0.56 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.00 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.01 Other | | 0.2442 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137294 ave 137294 max 137294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137294 Ave neighs/atom = 1183.57 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 : 1511064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511064 -13.809934 -13.809934 -2.9216571 -1.0555062 0.6383162 -8.3477813 -13.809934 0 1511100 -13.809973 -13.809973 0.016267541 0.42774815 -0.16673883 -0.2122067 -13.809973 0 1511200 -13.809975 -13.809975 0.23160456 0.26334975 0.14897267 0.28249126 -13.809975 0 1511300 -13.809976 -13.809976 0.05528746 0.079104542 0.055039659 0.031718181 -13.809976 0 1511400 -13.809976 -13.809976 0.018933763 0.015563524 0.051637522 -0.010399759 -13.809976 0 1511500 -13.809976 -13.809976 0.00089183163 0.0027157959 0.0007663353 -0.00080663636 -13.809976 0 1511600 -13.809976 -13.809976 0.00021038669 1.5802259e-05 0.00027314642 0.00034221138 -13.809976 0 1511700 -13.809976 -13.809976 9.1362619e-05 -0.00023435466 0.00018956553 0.00031887699 -13.809976 0 1511770 -13.809976 -13.809976 -2.2845875e-08 -2.2919858e-06 6.6074224e-07 1.562706e-06 -13.809976 0 Loop time of 10.5288 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8099338658 -13.809975622 -13.809975622 Force two-norm initial, final = 0.0278664 1.15794e-07 Force max component initial, final = 0.0269943 2.48365e-08 Final line search alpha, max atom move = 0.5 1.24182e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.293 | 10.293 | 10.293 | 0.0 | 97.76 Neigh | 0.014609 | 0.014609 | 0.014609 | 0.0 | 0.14 Comm | 0.057044 | 0.057044 | 0.057044 | 0.0 | 0.54 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.01 Other | | 0.163 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137310 ave 137310 max 137310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137310 Ave neighs/atom = 1183.71 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 : 1511770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511770 -13.808335 -13.808335 2.4132393 -2.2060417 2.1296749 7.3160847 -13.808335 0 1511800 -13.808364 -13.808364 1.2056264 2.2706433 1.207463 0.13877281 -13.808364 0 1511900 -13.808366 -13.808366 -0.0073477403 0.029239928 -0.037649952 -0.013633197 -13.808366 0 1512000 -13.808366 -13.808366 0.049335585 0.093406612 0.080915125 -0.026314983 -13.808366 0 1512100 -13.808366 -13.808366 -0.02108955 -0.018264468 -0.016752126 -0.028252054 -13.808366 0 1512200 -13.808366 -13.808366 0.00046947763 6.8387142e-05 0.00016855945 0.0011714863 -13.808366 0 1512300 -13.808366 -13.808366 -0.00017892844 -0.00013949 -0.00012186855 -0.00027542676 -13.808366 0 1512400 -13.808366 -13.808366 5.1793423e-07 9.3234776e-07 1.5812512e-06 -9.5979625e-07 -13.808366 0 1512500 -13.808366 -13.808366 -2.5308056e-08 -1.5958405e-08 -2.9902742e-08 -3.0063022e-08 -13.808366 0 1512575 -13.808366 -13.808366 -4.631105e-10 -1.8041465e-09 -1.5412224e-09 1.9560374e-09 -13.808366 0 Loop time of 11.9514 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 = -13.8083352307 -13.80836644 -13.80836644 Force two-norm initial, final = 0.0261255 1.00226e-11 Force max component initial, final = 0.0236558 6.32447e-12 Final line search alpha, max atom move = 1 6.32447e-12 Iterations, force evaluations = 805 1605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.694 | 11.694 | 11.694 | 0.0 | 97.85 Neigh | 0.007416 | 0.007416 | 0.007416 | 0.0 | 0.06 Comm | 0.064482 | 0.064482 | 0.064482 | 0.0 | 0.54 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.00 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.01 Other | | 0.1842 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137342 ave 137342 max 137342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137342 Ave neighs/atom = 1183.98 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512575 -13.803491 -13.803491 7.3420448 -3.1285462 3.4300555 21.724625 -13.803491 0 1512600 -13.803714 -13.803714 -1.4086148 -0.60726451 -1.4157276 -2.2028521 -13.803714 0 1512700 -13.803747 -13.803747 0.029377566 0.15488937 0.04362964 -0.11038631 -13.803747 0 1512800 -13.803747 -13.803747 -6.2157329e-05 0.00035409648 0.0009756988 -0.0015162673 -13.803747 0 1512900 -13.803747 -13.803747 0.00020139655 -0.00064699803 0.0010777009 0.00017348677 -13.803747 0 1512930 -13.803747 -13.803747 -2.1903522e-07 3.170484e-06 -1.7370018e-06 -2.0905879e-06 -13.803747 0 Loop time of 5.34941 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8034908607 -13.8037473286 -13.8037473286 Force two-norm initial, final = 0.0733176 2.73205e-07 Force max component initial, final = 0.0702497 5.41399e-08 Final line search alpha, max atom move = 0.5 2.707e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1862 | 5.1862 | 5.1862 | 0.0 | 96.95 Neigh | 0.047699 | 0.047699 | 0.047699 | 0.0 | 0.89 Comm | 0.031671 | 0.031671 | 0.031671 | 0.0 | 0.59 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.00 Modify | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.01 Other | | 0.08331 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137238 ave 137238 max 137238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137238 Ave neighs/atom = 1183.09 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 : 1512930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512930 -13.796723 -13.796723 10.694797 -3.7333071 4.2158989 31.601799 -13.796723 0 1513000 -13.797228 -13.797228 1.0477789 1.8988172 0.45066189 0.79385762 -13.797228 0 1513100 -13.797238 -13.797238 -0.093247852 0.016034449 -0.050341085 -0.24543692 -13.797238 0 1513200 -13.797241 -13.797241 -0.027017546 -0.0061584886 0.02290832 -0.097802468 -13.797241 0 1513300 -13.797242 -13.797242 -0.0088265529 -0.0074747617 -0.017475526 -0.0015293709 -13.797242 0 1513400 -13.797242 -13.797242 -0.0024692369 -0.0013590324 -0.002778304 -0.0032703743 -13.797242 0 1513500 -13.797242 -13.797242 0.00026342108 0.00073320204 0.00067665231 -0.00061959111 -13.797242 0 1513600 -13.797242 -13.797242 0.00032313525 -0.00020376294 0.00057234424 0.00060082445 -13.797242 0 1513659 -13.797242 -13.797242 -5.3183654e-06 -1.5814811e-05 -1.6604568e-06 1.5201716e-06 -13.797242 0 Loop time of 10.916 on 1 procs for 729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7967233869 -13.7972417243 -13.7972417243 Force two-norm initial, final = 0.105964 2.68086e-07 Force max component initial, final = 0.102213 5.43497e-08 Final line search alpha, max atom move = 0.5 2.71749e-08 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.629 | 10.629 | 10.629 | 0.0 | 97.37 Neigh | 0.054942 | 0.054942 | 0.054942 | 0.0 | 0.50 Comm | 0.061713 | 0.061713 | 0.061713 | 0.0 | 0.57 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.01 Other | | 0.1694 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137278 ave 137278 max 137278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137278 Ave neighs/atom = 1183.43 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 : 1513659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513659 -13.789332 -13.789332 12.157855 -4.0913618 4.3834735 36.181453 -13.789332 0 1513700 -13.789948 -13.789948 -0.0048546922 0.10118064 0.49197981 -0.60772452 -13.789948 0 1513800 -13.789988 -13.789988 -0.093999197 -0.031046468 -0.09462657 -0.15632455 -13.789988 0 1513900 -13.789988 -13.789988 -0.0027447087 0.021428039 0.041251294 -0.070913459 -13.789988 0 1514000 -13.789989 -13.789989 0.0026216428 0.013760679 0.010858707 -0.016754458 -13.789989 0 1514100 -13.789989 -13.789989 0.010183972 -0.0095585647 -0.0049674836 0.045077963 -13.789989 0 1514200 -13.789989 -13.789989 0.00044632021 0.0028810425 0.0016147884 -0.0031568702 -13.789989 0 1514300 -13.789989 -13.789989 -0.00011520632 -0.0002528628 -0.00016224691 6.9490735e-05 -13.789989 0 1514365 -13.789989 -13.789989 1.6591246e-05 1.7053436e-05 1.7243566e-05 1.5476737e-05 -13.789989 0 Loop time of 10.5581 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7893315279 -13.7899885498 -13.7899885498 Force two-norm initial, final = 0.121066 9.62197e-08 Force max component initial, final = 0.117064 5.58088e-08 Final line search alpha, max atom move = 1 5.58088e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.277 | 10.277 | 10.277 | 0.0 | 97.34 Neigh | 0.056951 | 0.056951 | 0.056951 | 0.0 | 0.54 Comm | 0.060014 | 0.060014 | 0.060014 | 0.0 | 0.57 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.01 Other | | 0.1633 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137163 ave 137163 max 137163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137163 Ave neighs/atom = 1182.44 Neighbor list builds = 31 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514365 -13.794526 -13.794526 -7.1766125 -1.4765177 0.87064899 -20.923969 -13.794526 0 1514400 -13.794771 -13.794771 -1.3337004 -2.5611114 0.42074006 -1.8607299 -13.794771 0 1514500 -13.794784 -13.794784 -0.097823078 -0.18389752 -0.17226097 0.062689253 -13.794784 0 1514600 -13.794784 -13.794784 0.0061645904 0.072209555 -0.033229414 -0.02048637 -13.794784 0 1514700 -13.794784 -13.794784 0.036734995 0.014820293 0.07557386 0.019810832 -13.794784 0 1514800 -13.794784 -13.794784 -0.0047134237 0.0011095007 -0.00031364964 -0.014936122 -13.794784 0 1514900 -13.794784 -13.794784 -0.00071895643 -0.0011764449 -0.0038836166 0.0029031922 -13.794784 0 1515000 -13.794784 -13.794784 5.3336148e-05 5.3604402e-05 0.00022164199 -0.00011523795 -13.794784 0 1515081 -13.794784 -13.794784 6.2176078e-07 8.9429837e-07 -1.5631889e-07 1.1273029e-06 -13.794784 0 Loop time of 10.691 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7945256012 -13.7947838837 -13.7947838837 Force two-norm initial, final = 0.0693263 4.51484e-08 Force max component initial, final = 0.0677256 7.23734e-09 Final line search alpha, max atom move = 0.5 3.61867e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.427 | 10.427 | 10.427 | 0.0 | 97.53 Neigh | 0.036728 | 0.036728 | 0.036728 | 0.0 | 0.34 Comm | 0.05959 | 0.05959 | 0.05959 | 0.0 | 0.56 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.01 Other | | 0.1664 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137203 ave 137203 max 137203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137203 Ave neighs/atom = 1182.78 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 : 1515081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515081 -13.787258 -13.787258 11.61839 -4.6131167 4.9190672 34.549218 -13.787258 0 1515100 -13.787775 -13.787775 -0.0045838382 -1.1879349 0.96917964 0.20500378 -13.787775 0 1515200 -13.787853 -13.787853 -0.12939978 -0.22663367 0.35404579 -0.51561146 -13.787853 0 1515300 -13.787856 -13.787856 0.3183846 0.22568424 0.2141741 0.51529548 -13.787856 0 1515400 -13.787857 -13.787857 -0.17426314 0.025217872 -0.25895872 -0.28904857 -13.787857 0 1515500 -13.787857 -13.787857 0.00080500853 -0.011333276 -0.0012540616 0.015002363 -13.787857 0 1515600 -13.787857 -13.787857 -0.0021176687 -0.0017325231 -0.00073793358 -0.0038825494 -13.787857 0 1515700 -13.787857 -13.787857 -0.00048265796 0.00087104249 3.235671e-06 -0.002322252 -13.787857 0 1515763 -13.787857 -13.787857 0.00020800031 -0.00037318126 -0.0001284209 0.0011256031 -13.787857 0 Loop time of 10.1931 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 = -13.7872583282 -13.7878572652 -13.7878572652 Force two-norm initial, final = 0.116182 3.89746e-06 Force max component initial, final = 0.111798 3.64214e-06 Final line search alpha, max atom move = 1 3.64214e-06 Iterations, force evaluations = 682 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9371 | 9.9371 | 9.9371 | 0.0 | 97.49 Neigh | 0.038601 | 0.038601 | 0.038601 | 0.0 | 0.38 Comm | 0.057451 | 0.057451 | 0.057451 | 0.0 | 0.56 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.01 Other | | 0.1591 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137155 ave 137155 max 137155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137155 Ave neighs/atom = 1182.37 Neighbor list builds = 21 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515763 -13.780867 -13.780867 10.907499 -4.2524645 4.3346787 32.640283 -13.780867 0 1515800 -13.781364 -13.781364 -0.049962466 -2.0864621 -1.3282507 3.2648254 -13.781364 0 1515900 -13.781396 -13.781396 -0.02075369 0.082244069 -0.0085920715 -0.13591307 -13.781396 0 1516000 -13.781396 -13.781396 -0.014001115 0.0051523216 -0.040854942 -0.006300726 -13.781396 0 1516100 -13.781396 -13.781396 0.011471357 0.055685762 0.016021212 -0.037292904 -13.781396 0 1516200 -13.781396 -13.781396 -0.0016802292 -0.0013715408 -0.0022170512 -0.0014520956 -13.781396 0 1516300 -13.781396 -13.781396 0.0032298757 0.0020596264 0.0031288813 0.0045011194 -13.781396 0 1516400 -13.781396 -13.781396 -5.8494792e-06 -4.8388759e-06 -5.2141745e-06 -7.4953871e-06 -13.781396 0 1516469 -13.781396 -13.781396 -2.6191348e-09 5.0593417e-07 1.4533333e-07 -6.5912491e-07 -13.781396 0 Loop time of 10.5288 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7808667911 -13.7813961327 -13.7813961327 Force two-norm initial, final = 0.109583 1.8392e-08 Force max component initial, final = 0.105661 3.42844e-09 Final line search alpha, max atom move = 0.5 1.71422e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.27 | 10.27 | 10.27 | 0.0 | 97.55 Neigh | 0.036441 | 0.036441 | 0.036441 | 0.0 | 0.35 Comm | 0.05826 | 0.05826 | 0.05826 | 0.0 | 0.55 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.01 Other | | 0.1628 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137115 ave 137115 max 137115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137115 Ave neighs/atom = 1182.03 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 : 1516469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516469 -13.775347 -13.775347 9.5482773 -3.7512623 3.658776 28.737318 -13.775347 0 1516500 -13.775728 -13.775728 -0.16868604 0.1298456 -0.26861725 -0.36728648 -13.775728 0 1516600 -13.775756 -13.775756 -0.11388414 -0.047944931 -0.18282285 -0.11088464 -13.775756 0 1516700 -13.775757 -13.775757 -0.063189461 -0.16269295 0.017689063 -0.044564495 -13.775757 0 1516800 -13.775757 -13.775757 -0.033197147 -0.051311233 -0.0069038969 -0.041376311 -13.775757 0 1516900 -13.775757 -13.775757 0.0047639548 0.029265194 0.010849551 -0.02582288 -13.775757 0 1517000 -13.775757 -13.775757 -0.0042672382 0.0001745481 -0.002315119 -0.010661144 -13.775757 0 1517100 -13.775757 -13.775757 -0.0046879675 -0.0033274936 -0.0039978473 -0.0067385616 -13.775757 0 1517200 -13.775757 -13.775757 0.0013086765 0.0022451945 -0.0016253063 0.0033061413 -13.775757 0 1517300 -13.775757 -13.775757 0.00074387473 -0.0013776415 0.0020967874 0.0015124784 -13.775757 0 1517400 -13.775757 -13.775757 0.00039751154 0.0010856756 0.0011690161 -0.0010621571 -13.775757 0 1517500 -13.775757 -13.775757 7.5467747e-05 0.00036673373 -0.00035176901 0.00021143852 -13.775757 0 1517600 -13.775757 -13.775757 -0.00077855612 -0.00070812347 -0.00075634115 -0.00087120376 -13.775757 0 1517700 -13.775757 -13.775757 5.2276311e-06 5.2177627e-06 5.2429458e-06 5.2221849e-06 -13.775757 0 1517800 -13.775757 -13.775757 -9.3283061e-06 -1.2167545e-05 -6.2011742e-06 -9.6161988e-06 -13.775757 0 1517889 -13.775757 -13.775757 -5.8345722e-11 -1.2151906e-08 2.0181014e-08 -8.2041443e-09 -13.775757 0 Loop time of 21.1166 on 1 procs for 1420 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7753473379 -13.7757568298 -13.7757568298 Force two-norm initial, final = 0.096416 3.37673e-10 Force max component initial, final = 0.0930603 6.53712e-11 Final line search alpha, max atom move = 0.5 3.26856e-11 Iterations, force evaluations = 1420 2834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.634 | 20.634 | 20.634 | 0.0 | 97.71 Neigh | 0.040118 | 0.040118 | 0.040118 | 0.0 | 0.19 Comm | 0.11523 | 0.11523 | 0.11523 | 0.0 | 0.55 Output | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.00 Modify | 0.0013242 | 0.0013242 | 0.0013242 | 0.0 | 0.01 Other | | 0.3258 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137139 ave 137139 max 137139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137139 Ave neighs/atom = 1182.23 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 : 1517889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517889 -13.770837 -13.770837 7.8582527 -3.0961108 2.9186657 23.752203 -13.770837 0 1517900 -13.77106 -13.77106 3.4357105 5.3356365 -2.1164047 7.0878998 -13.77106 0 1518000 -13.771118 -13.771118 0.19014833 0.024214229 0.42954587 0.11668489 -13.771118 0 1518100 -13.771118 -13.771118 0.0026651522 0.025282128 -0.047477244 0.030190573 -13.771118 0 1518200 -13.771118 -13.771118 0.0040721023 0.0083396088 -0.0018421985 0.0057188966 -13.771118 0 1518300 -13.771118 -13.771118 1.9114905e-05 -0.00013371412 -0.00043433514 0.00062539398 -13.771118 0 1518400 -13.771118 -13.771118 3.4672897e-06 2.2859537e-05 7.7501886e-06 -2.0207857e-05 -13.771118 0 1518500 -13.771118 -13.771118 2.7021987e-07 -7.756185e-07 5.0619912e-07 1.080079e-06 -13.771118 0 1518599 -13.771118 -13.771118 7.18113e-11 -7.3623821e-12 -7.9427987e-10 1.0170762e-09 -13.771118 0 Loop time of 10.5809 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7708371645 -13.771117794 -13.771117794 Force two-norm initial, final = 0.0796457 1.22899e-11 Force max component initial, final = 0.0769424 3.29464e-12 Final line search alpha, max atom move = 0.5 1.64732e-12 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.322 | 10.322 | 10.322 | 0.0 | 97.55 Neigh | 0.036515 | 0.036515 | 0.036515 | 0.0 | 0.35 Comm | 0.058685 | 0.058685 | 0.058685 | 0.0 | 0.55 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.01 Other | | 0.1631 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137075 ave 137075 max 137075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137075 Ave neighs/atom = 1181.68 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 : 1518599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518599 -13.767388 -13.767388 6.0004438 -2.4098503 2.1834211 18.227761 -13.767388 0 1518600 -13.767396 -13.767396 -3.6075799 -5.0187138 -3.6751331 -2.1288929 -13.767396 0 1518700 -13.767555 -13.767555 -0.20438742 -0.042060238 -0.18856821 -0.38253381 -13.767555 0 1518800 -13.767555 -13.767555 0.022939973 0.041573034 0.077831416 -0.050584531 -13.767555 0 1518900 -13.767555 -13.767555 0.010567543 0.0079935106 0.010947037 0.012762082 -13.767555 0 1519000 -13.767555 -13.767555 -0.0014464619 -0.0019989109 -0.00064877109 -0.0016917039 -13.767555 0 1519100 -13.767555 -13.767555 -1.0234811e-05 -9.7268369e-05 4.4785496e-05 2.1778441e-05 -13.767555 0 1519200 -13.767555 -13.767555 7.2956283e-07 4.1448754e-07 1.5645558e-06 2.0964519e-07 -13.767555 0 1519300 -13.767555 -13.767555 -1.331677e-07 -9.2819661e-08 -1.7844729e-07 -1.2823616e-07 -13.767555 0 1519305 -13.767555 -13.767555 -7.9967836e-10 2.0530202e-08 1.3769077e-08 -3.6698314e-08 -13.767555 0 Loop time of 10.5027 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7673879032 -13.7675549737 -13.7675549737 Force two-norm initial, final = 0.0611159 3.04495e-10 Force max component initial, final = 0.0590631 1.18912e-10 Final line search alpha, max atom move = 0.5 5.94559e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.256 | 10.256 | 10.256 | 0.0 | 97.65 Neigh | 0.025462 | 0.025462 | 0.025462 | 0.0 | 0.24 Comm | 0.057398 | 0.057398 | 0.057398 | 0.0 | 0.55 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.01 Other | | 0.1629 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137037 ave 137037 max 137037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137037 Ave neighs/atom = 1181.35 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 : 1519305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519305 -13.765015 -13.765015 4.0957904 -1.6727951 1.455688 12.504478 -13.765015 0 1519400 -13.765094 -13.765094 0.022336087 0.14923565 -0.025964265 -0.056263126 -13.765094 0 1519500 -13.765095 -13.765095 0.13676301 0.22727812 0.16104865 0.021962271 -13.765095 0 1519600 -13.765095 -13.765095 0.058376852 0.057914681 0.10116031 0.016055563 -13.765095 0 1519700 -13.765095 -13.765095 -0.0038799069 -0.014043695 0.00016209269 0.0022418814 -13.765095 0 1519800 -13.765095 -13.765095 0.0027642226 0.0034457058 0.0021995835 0.0026473786 -13.765095 0 1519900 -13.765095 -13.765095 0.0013266061 0.00075392855 0.0021313109 0.0010945788 -13.765095 0 1519935 -13.765095 -13.765095 -0.00040061485 -0.00065155602 -0.00020087765 -0.00034941086 -13.765095 0 Loop time of 9.40912 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.765014824 -13.7650947604 -13.7650947604 Force two-norm initial, final = 0.0419236 2.67923e-06 Force max component initial, final = 0.040527 2.11206e-06 Final line search alpha, max atom move = 1 2.11206e-06 Iterations, force evaluations = 630 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1792 | 9.1792 | 9.1792 | 0.0 | 97.56 Neigh | 0.029602 | 0.029602 | 0.029602 | 0.0 | 0.31 Comm | 0.052711 | 0.052711 | 0.052711 | 0.0 | 0.56 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.01 Other | | 0.1467 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136927 ave 136927 max 136927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136927 Ave neighs/atom = 1180.41 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 : 1519935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519935 -13.763717 -13.763717 2.2419478 -0.91090492 0.80060296 6.8361454 -13.763717 0 1520000 -13.763741 -13.763741 -0.79133489 -1.0874398 -0.50400371 -0.78256114 -13.763741 0 1520100 -13.763742 -13.763742 -0.032325748 -0.043198192 -0.015183231 -0.038595822 -13.763742 0 1520200 -13.763742 -13.763742 0.00020580433 0.000189708 0.0002159665 0.00021173849 -13.763742 0 1520295 -13.763742 -13.763742 6.5347514e-08 -7.1542834e-07 1.7158218e-06 -8.0435088e-07 -13.763742 0 Loop time of 5.37322 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7637173129 -13.7637415447 -13.7637415447 Force two-norm initial, final = 0.0229199 2.38879e-08 Force max component initial, final = 0.0221593 5.56226e-09 Final line search alpha, max atom move = 0.5 2.78113e-09 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2404 | 5.2404 | 5.2404 | 0.0 | 97.53 Neigh | 0.018437 | 0.018437 | 0.018437 | 0.0 | 0.34 Comm | 0.0299 | 0.0299 | 0.0299 | 0.0 | 0.56 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.01 Other | | 0.08408 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136991 ave 136991 max 136991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136991 Ave neighs/atom = 1180.96 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 : 1520295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520295 -13.763491 -13.763491 0.41496972 -0.15935388 0.15663691 1.2476261 -13.763491 0 1520300 -13.763492 -13.763492 -0.15778355 0.14650408 -0.13714938 -0.48270534 -13.763492 0 1520400 -13.763492 -13.763492 -0.016986186 -0.010992766 -0.031460539 -0.0085052512 -13.763492 0 1520500 -13.763492 -13.763492 -0.0075216128 -0.012911116 -0.028474615 0.018820893 -13.763492 0 1520600 -13.763492 -13.763492 -0.00087479089 -0.0014656473 -0.00033248413 -0.0008262412 -13.763492 0 1520700 -13.763492 -13.763492 2.2802287e-05 6.5905319e-05 -0.00015815572 0.00016065726 -13.763492 0 1520800 -13.763492 -13.763492 -1.7318699e-06 6.2707893e-06 -2.012383e-06 -9.454016e-06 -13.763492 0 1520900 -13.763492 -13.763492 -3.2477945e-08 -3.1102235e-07 -7.3260489e-08 2.8684901e-07 -13.763492 0 1521000 -13.763492 -13.763492 2.4708887e-09 3.1248832e-09 2.473847e-09 1.813936e-09 -13.763492 0 1521006 -13.763492 -13.763492 6.953925e-10 8.811694e-10 3.3073269e-10 8.742754e-10 -13.763492 0 Loop time of 10.5868 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7634911073 -13.7634919308 -13.7634919308 Force two-norm initial, final = 0.00418482 1.03721e-11 Force max component initial, final = 0.00404452 2.8566e-12 Final line search alpha, max atom move = 0.5 1.4283e-12 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.363 | 10.363 | 10.363 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057287 | 0.057287 | 0.057287 | 0.0 | 0.54 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.00 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.01 Other | | 0.1652 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137001 ave 137001 max 137001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137001 Ave neighs/atom = 1181.04 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521006 -13.764337 -13.764337 -1.3575638 0.62789009 -0.4732832 -4.2272983 -13.764337 0 1521100 -13.764347 -13.764347 -0.16347016 -0.094769015 -0.23155125 -0.16409022 -13.764347 0 1521200 -13.764347 -13.764347 0.038001612 0.030416342 0.02594592 0.057642573 -13.764347 0 1521300 -13.764347 -13.764347 -0.038466181 -0.040708532 0.012463688 -0.0871537 -13.764347 0 1521400 -13.764347 -13.764347 0.0012827028 -0.011641229 0.01359567 0.0018936674 -13.764347 0 1521500 -13.764347 -13.764347 0.0015381736 -0.00033691362 0.0029948983 0.0019565362 -13.764347 0 1521600 -13.764347 -13.764347 0.0013022641 0.0018461515 0.0005986379 0.0014620028 -13.764347 0 1521700 -13.764347 -13.764347 0.00010699265 0.00028265637 0.00021578063 -0.00017745904 -13.764347 0 1521710 -13.764347 -13.764347 2.9320071e-05 4.9041852e-05 7.5303214e-06 3.1388041e-05 -13.764347 0 Loop time of 10.5004 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7643372956 -13.7643467551 -13.7643467551 Force two-norm initial, final = 0.01419 2.97779e-07 Force max component initial, final = 0.0137042 1.58975e-07 Final line search alpha, max atom move = 0.5 7.94877e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.274 | 10.274 | 10.274 | 0.0 | 97.85 Neigh | 0.00389 | 0.00389 | 0.00389 | 0.0 | 0.04 Comm | 0.056966 | 0.056966 | 0.056966 | 0.0 | 0.54 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.01 Other | | 0.1643 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136953 ave 136953 max 136953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136953 Ave neighs/atom = 1180.63 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521710 -13.766258 -13.766258 -3.0781291 1.3085131 -1.0830593 -9.459841 -13.766258 0 1521800 -13.766306 -13.766306 0.079756423 0.052011957 0.080583366 0.10667395 -13.766306 0 1521900 -13.766306 -13.766306 0.079956937 0.047169619 0.11535315 0.077348044 -13.766306 0 1522000 -13.766307 -13.766307 0.05906746 0.073659176 0.01865702 0.084886184 -13.766307 0 1522100 -13.766307 -13.766307 0.049040841 0.095273566 -0.020873999 0.072722956 -13.766307 0 1522200 -13.766307 -13.766307 0.018368672 0.050703186 0.0046003759 -0.00019754605 -13.766307 0 1522300 -13.766307 -13.766307 0.010064776 0.017909467 0.0054202282 0.0068646343 -13.766307 0 1522400 -13.766307 -13.766307 0.0036215305 0.0063828327 0.0022571712 0.0022245877 -13.766307 0 1522500 -13.766307 -13.766307 -9.8743148e-05 5.3782845e-05 -4.0981538e-05 -0.00030903075 -13.766307 0 1522600 -13.766307 -13.766307 2.4571199e-05 2.3816222e-05 2.8787903e-05 2.1109472e-05 -13.766307 0 1522700 -13.766307 -13.766307 -2.3992438e-06 -1.2929525e-06 -4.2790679e-06 -1.6257109e-06 -13.766307 0 1522800 -13.766307 -13.766307 -3.7466975e-08 -1.3823536e-07 -1.9891906e-08 4.5726336e-08 -13.766307 0 1522900 -13.766307 -13.766307 5.5243874e-09 -6.4593153e-10 3.4220565e-09 1.3797037e-08 -13.766307 0 1523000 -13.766307 -13.766307 1.2258065e-09 1.7848594e-09 -9.2563233e-09 1.1148883e-08 -13.766307 0 1523100 -13.766307 -13.766307 -9.2530718e-11 -1.736992e-09 -8.6910007e-10 2.3284999e-09 -13.766307 0 1523200 -13.766307 -13.766307 7.7635377e-11 -1.6932337e-09 7.4343855e-10 1.1827013e-09 -13.766307 0 1523251 -13.766307 -13.766307 5.3294505e-10 2.397053e-11 9.9843029e-10 5.7643433e-10 -13.766307 0 Loop time of 22.9011 on 1 procs for 1541 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.766258097 -13.7663070908 -13.7663070908 Force two-norm initial, final = 0.0317293 3.76567e-12 Force max component initial, final = 0.0306655 3.2362e-12 Final line search alpha, max atom move = 1 3.2362e-12 Iterations, force evaluations = 1541 3078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.406 | 22.406 | 22.406 | 0.0 | 97.84 Neigh | 0.014765 | 0.014765 | 0.014765 | 0.0 | 0.06 Comm | 0.12364 | 0.12364 | 0.12364 | 0.0 | 0.54 Output | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.00 Modify | 0.001353 | 0.001353 | 0.001353 | 0.0 | 0.01 Other | | 0.3551 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137001 ave 137001 max 137001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137001 Ave neighs/atom = 1181.04 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 : 1523251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523251 -13.769256 -13.769256 -4.7745978 1.9334958 -1.6911915 -14.566098 -13.769256 0 1523300 -13.769364 -13.769364 -0.23651668 -0.6956162 0.35307013 -0.36700396 -13.769364 0 1523400 -13.769374 -13.769374 0.0075228917 0.020701847 -0.0053813962 0.0072482242 -13.769374 0 1523500 -13.769374 -13.769374 0.0052030433 0.00082229527 0.019570144 -0.0047833097 -13.769374 0 1523600 -13.769374 -13.769374 0.0007819631 0.00016534531 0.00026162353 0.0019189205 -13.769374 0 1523610 -13.769374 -13.769374 -6.5151948e-06 -7.6244727e-05 -0.00011912926 0.00017582841 -13.769374 0 Loop time of 5.3608 on 1 procs for 359 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7692558795 -13.7693736356 -13.7693736356 Force two-norm initial, final = 0.0488229 8.72342e-07 Force max component initial, final = 0.0472124 5.6991e-07 Final line search alpha, max atom move = 0.5 2.84955e-07 Iterations, force evaluations = 359 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2199 | 5.2199 | 5.2199 | 0.0 | 97.37 Neigh | 0.027658 | 0.027658 | 0.027658 | 0.0 | 0.52 Comm | 0.030109 | 0.030109 | 0.030109 | 0.0 | 0.56 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.01 Other | | 0.08268 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137003 ave 137003 max 137003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137003 Ave neighs/atom = 1181.06 Neighbor list builds = 15 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 : 1523610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523610 -13.773321 -13.773321 -6.3611427 2.5187277 -2.2992388 -19.302917 -13.773321 0 1523700 -13.77353 -13.77353 0.070396423 0.13253492 0.76103365 -0.6823793 -13.77353 0 1523800 -13.773531 -13.773531 0.11445375 0.20097064 0.19289566 -0.050505038 -13.773531 0 1523900 -13.773532 -13.773532 0.051270138 0.046263372 0.03132883 0.076218212 -13.773532 0 1524000 -13.773532 -13.773532 0.039257482 0.046216966 -0.065270152 0.13682563 -13.773532 0 1524100 -13.773532 -13.773532 -0.0017123662 0.0043566746 -0.013823493 0.0043297201 -13.773532 0 1524200 -13.773532 -13.773532 -0.00209037 0.020328676 -0.015152555 -0.011447231 -13.773532 0 1524300 -13.773532 -13.773532 0.0052175577 0.012627925 0.0049313335 -0.0019065853 -13.773532 0 1524400 -13.773532 -13.773532 0.00056120011 -0.0092628703 -0.006472459 0.01741893 -13.773532 0 1524500 -13.773532 -13.773532 0.00089536722 0.00097511917 0.00087483624 0.00083614623 -13.773532 0 1524600 -13.773532 -13.773532 -9.9602135e-05 0.00016103769 0.00027160815 -0.00073145225 -13.773532 0 1524667 -13.773532 -13.773532 -8.4056395e-09 -9.6624591e-07 7.6457511e-07 1.7645389e-07 -13.773532 0 Loop time of 15.7714 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.773320551 -13.773532109 -13.773532109 Force two-norm initial, final = 0.0647048 1.99862e-07 Force max component initial, final = 0.0625538 4.3348e-08 Final line search alpha, max atom move = 0.5 2.1674e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.405 | 15.405 | 15.405 | 0.0 | 97.68 Neigh | 0.034847 | 0.034847 | 0.034847 | 0.0 | 0.22 Comm | 0.086298 | 0.086298 | 0.086298 | 0.0 | 0.55 Output | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.00 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.01 Other | | 0.2436 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136981 ave 136981 max 136981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136981 Ave neighs/atom = 1180.87 Neighbor list builds = 19 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524667 -13.778412 -13.778412 -7.8350192 3.0338902 -2.9093241 -23.629624 -13.778412 0 1524700 -13.778709 -13.778709 1.1206939 -0.35297167 4.3628171 -0.64776386 -13.778709 0 1524800 -13.778732 -13.778732 0.18207645 0.19658045 0.30046451 0.049184405 -13.778732 0 1524900 -13.778733 -13.778733 0.049449339 0.045208989 -0.11805035 0.22118937 -13.778733 0 1525000 -13.778734 -13.778734 0.11262792 0.07558632 0.21225134 0.050046092 -13.778734 0 1525100 -13.778734 -13.778734 0.025977874 0.011944721 0.042539469 0.023449433 -13.778734 0 1525200 -13.778734 -13.778734 -0.02949656 -0.046443714 -6.1461296e-05 -0.041984506 -13.778734 0 1525300 -13.778734 -13.778734 -0.0022219807 0.01673091 0.013143287 -0.036540139 -13.778734 0 1525400 -13.778734 -13.778734 -1.6552809e-06 0.00024861483 0.00045377079 -0.00070735146 -13.778734 0 1525500 -13.778734 -13.778734 -0.0010802407 -0.0010068166 -0.0012456505 -0.00098825513 -13.778734 0 1525600 -13.778734 -13.778734 -0.0011226347 -0.00047314707 -0.0026801703 -0.00021458688 -13.778734 0 1525700 -13.778734 -13.778734 -1.8367609e-05 -0.00064319694 0.0002294471 0.00035864701 -13.778734 0 1525800 -13.778734 -13.778734 0.00031346847 0.00054462488 6.9049582e-05 0.00032673094 -13.778734 0 1525900 -13.778734 -13.778734 7.4608032e-06 1.4114135e-05 -2.2653779e-06 1.0533652e-05 -13.778734 0 1526000 -13.778734 -13.778734 1.089141e-06 9.8093037e-07 1.309588e-06 9.7690469e-07 -13.778734 0 1526075 -13.778734 -13.778734 -1.575503e-09 -1.7653477e-09 -5.3915955e-09 2.4304343e-09 -13.778734 0 Loop time of 20.9488 on 1 procs for 1408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7784115853 -13.7787344315 -13.7787344315 Force two-norm initial, final = 0.0792169 2.65952e-09 Force max component initial, final = 0.0765559 7.13915e-10 Final line search alpha, max atom move = 0.5 3.56958e-10 Iterations, force evaluations = 1408 2813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.452 | 20.452 | 20.452 | 0.0 | 97.63 Neigh | 0.055713 | 0.055713 | 0.055713 | 0.0 | 0.27 Comm | 0.1151 | 0.1151 | 0.1151 | 0.0 | 0.55 Output | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.00 Modify | 0.0013444 | 0.0013444 | 0.0013444 | 0.0 | 0.01 Other | | 0.3237 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136957 ave 136957 max 136957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136957 Ave neighs/atom = 1180.66 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526075 -13.784422 -13.784422 -9.0248224 3.460768 -3.4421101 -27.093125 -13.784422 0 1526100 -13.784823 -13.784823 -0.23225198 -1.9807987 1.614262 -0.33021923 -13.784823 0 1526200 -13.784851 -13.784851 -0.29736546 -0.27513605 0.07197745 -0.68893778 -13.784851 0 1526300 -13.784854 -13.784854 -0.014455823 -0.12642531 -0.018217974 0.10127582 -13.784854 0 1526400 -13.784855 -13.784855 0.12013387 0.14167989 0.23395827 -0.015236544 -13.784855 0 1526500 -13.784856 -13.784856 0.0012264167 0.0027820147 0.0025773383 -0.0016801028 -13.784856 0 1526600 -13.784856 -13.784856 0.00045862508 0.0003384299 0.00013021692 0.00090722842 -13.784856 0 1526700 -13.784856 -13.784856 -2.3204505e-06 -6.7117379e-06 -2.1437302e-06 1.8941165e-06 -13.784856 0 1526781 -13.784856 -13.784856 -6.1763111e-10 1.798206e-07 -2.1889593e-07 3.7222439e-08 -13.784856 0 Loop time of 10.5802 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7844215063 -13.7848564108 -13.7848564108 Force two-norm initial, final = 0.0908674 4.168e-09 Force max component initial, final = 0.0877499 7.70795e-10 Final line search alpha, max atom move = 0.5 3.85397e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.298 | 10.298 | 10.298 | 0.0 | 97.33 Neigh | 0.056304 | 0.056304 | 0.056304 | 0.0 | 0.53 Comm | 0.060022 | 0.060022 | 0.060022 | 0.0 | 0.57 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.01 Other | | 0.1654 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136981 ave 136981 max 136981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136981 Ave neighs/atom = 1180.87 Neighbor list builds = 30 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526781 -13.791112 -13.791112 -9.8308127 3.7981003 -3.9451755 -29.345363 -13.791112 0 1526800 -13.791569 -13.791569 -1.362982 2.6404116 -5.5603885 -1.1689691 -13.791569 0 1526900 -13.791631 -13.791631 -0.083001799 -0.12395862 -0.14818633 0.023139551 -13.791631 0 1527000 -13.791632 -13.791632 -0.098248005 -0.17406604 0.053935148 -0.17461312 -13.791632 0 1527100 -13.791632 -13.791632 -0.049332805 -0.049977849 -0.072795884 -0.025224683 -13.791632 0 1527200 -13.791633 -13.791633 -0.00088786466 -0.011914758 -0.0074615251 0.016712689 -13.791633 0 1527300 -13.791633 -13.791633 0.0021796993 0.0020830057 0.001795231 0.0026608613 -13.791633 0 1527400 -13.791633 -13.791633 -0.00026831873 -0.00037052298 -0.00028474394 -0.00014968927 -13.791633 0 1527500 -13.791633 -13.791633 -3.4560461e-06 -2.3538812e-06 -6.3148805e-06 -1.6993767e-06 -13.791633 0 1527508 -13.791633 -13.791633 -2.2991374e-07 -1.3833322e-06 -1.1969726e-06 1.8905635e-06 -13.791633 0 Loop time of 10.8681 on 1 procs for 727 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7911124149 -13.7916326607 -13.7916326607 Force two-norm initial, final = 0.0985281 8.82198e-09 Force max component initial, final = 0.095011 6.12134e-09 Final line search alpha, max atom move = 1 6.12134e-09 Iterations, force evaluations = 727 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.576 | 10.576 | 10.576 | 0.0 | 97.31 Neigh | 0.059512 | 0.059512 | 0.059512 | 0.0 | 0.55 Comm | 0.062327 | 0.062327 | 0.062327 | 0.0 | 0.57 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.01 Other | | 0.1691 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137085 ave 137085 max 137085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137085 Ave neighs/atom = 1181.77 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 : 1527508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527508 -13.798035 -13.798035 -9.9518653 3.9870703 -4.3077619 -29.534904 -13.798035 0 1527600 -13.798564 -13.798564 -0.97438864 -2.5254701 -0.8962664 0.49857054 -13.798564 0 1527700 -13.79857 -13.79857 -0.091104232 -0.28672364 -0.080785009 0.094195951 -13.79857 0 1527800 -13.798571 -13.798571 -0.022573144 -0.068893282 0.012664352 -0.011490501 -13.798571 0 1527900 -13.798571 -13.798571 -0.020831667 -0.020000714 -0.022452379 -0.020041908 -13.798571 0 1528000 -13.798571 -13.798571 0.0052109486 -0.0088312914 0.013914585 0.010549552 -13.798571 0 1528100 -13.798571 -13.798571 -0.0096271336 -0.012058726 -0.009245926 -0.0075767491 -13.798571 0 1528200 -13.798571 -13.798571 -0.00041783995 -0.0004895723 0.0024041583 -0.0031681059 -13.798571 0 1528300 -13.798571 -13.798571 0.0022101625 0.0014018461 0.0027993477 0.0024292937 -13.798571 0 1528400 -13.798571 -13.798571 3.5159067e-05 0.00014265533 -0.0014422099 0.0014050318 -13.798571 0 1528500 -13.798571 -13.798571 -0.00030414956 -2.6372104e-05 -0.00041255207 -0.00047352452 -13.798571 0 1528565 -13.798571 -13.798571 -1.2976402e-08 -3.7856201e-08 -4.1973748e-09 3.1243689e-09 -13.798571 0 Loop time of 15.8255 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7980347624 -13.7985708119 -13.7985708119 Force two-norm initial, final = 0.0993817 2.35821e-08 Force max component initial, final = 0.0955887 5.28423e-09 Final line search alpha, max atom move = 0.5 2.64211e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.426 | 15.426 | 15.426 | 0.0 | 97.47 Neigh | 0.063351 | 0.063351 | 0.063351 | 0.0 | 0.40 Comm | 0.088811 | 0.088811 | 0.088811 | 0.0 | 0.56 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.01 Other | | 0.2465 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137190 ave 137190 max 137190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137190 Ave neighs/atom = 1182.67 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528565 -13.804425 -13.804425 -9.0346773 3.9763484 -4.4234171 -26.656963 -13.804425 0 1528600 -13.804826 -13.804826 -0.65027276 0.022715187 -1.1348593 -0.83867418 -13.804826 0 1528700 -13.804864 -13.804864 -0.057070024 -0.088509923 -0.16101148 0.078311329 -13.804864 0 1528800 -13.804864 -13.804864 0.0017576076 0.0016595406 0.0030197033 0.00059357878 -13.804864 0 1528900 -13.804864 -13.804864 -0.00028655047 0.0015441555 0.00060989212 -0.003013699 -13.804864 0 1529000 -13.804864 -13.804864 -3.6538342e-05 -4.9781442e-05 -0.0001171071 5.7273521e-05 -13.804864 0 1529100 -13.804864 -13.804864 5.130302e-06 5.8766621e-05 1.5202418e-05 -5.8578133e-05 -13.804864 0 1529194 -13.804864 -13.804864 4.9728451e-06 1.208703e-05 1.6581523e-05 -1.3750018e-05 -13.804864 0 Loop time of 9.45292 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8044247709 -13.8048639153 -13.8048639153 Force two-norm initial, final = 0.0901187 8.01134e-08 Force max component initial, final = 0.0862423 5.36331e-08 Final line search alpha, max atom move = 1 5.36331e-08 Iterations, force evaluations = 629 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1865 | 9.1865 | 9.1865 | 0.0 | 97.18 Neigh | 0.064568 | 0.064568 | 0.064568 | 0.0 | 0.68 Comm | 0.054446 | 0.054446 | 0.054446 | 0.0 | 0.58 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.00 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.01 Other | | 0.1467 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137278 ave 137278 max 137278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137278 Ave neighs/atom = 1183.43 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 : 1529194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529194 -13.809168 -13.809168 -6.554411 3.7749717 -4.0838832 -19.354321 -13.809168 0 1529200 -13.80932 -13.80932 -3.7472116 -2.7299272 -3.628521 -4.8831865 -13.80932 0 1529300 -13.809397 -13.809397 -0.016376206 0.13095006 -0.37071557 0.19063689 -13.809397 0 1529400 -13.809398 -13.809398 -0.030294922 -0.055625979 0.12771027 -0.16296906 -13.809398 0 1529500 -13.809399 -13.809399 -0.058297259 -0.13336422 -0.24069552 0.19916796 -13.809399 0 1529600 -13.8094 -13.8094 -0.027736671 -0.035808939 -0.0093436721 -0.038057403 -13.8094 0 1529700 -13.8094 -13.8094 -0.021343425 -0.0080002562 -0.026125966 -0.029904053 -13.8094 0 1529800 -13.8094 -13.8094 -0.015235099 -0.020422068 -0.012691139 -0.01259209 -13.8094 0 1529900 -13.8094 -13.8094 -0.073619831 -0.074636042 -0.055768844 -0.090454606 -13.8094 0 1530000 -13.8094 -13.8094 3.85911e-05 -0.00013675681 -0.00011123751 0.00036376762 -13.8094 0 1530100 -13.8094 -13.8094 1.7686625e-05 1.6420214e-05 7.4281864e-06 2.9211475e-05 -13.8094 0 1530200 -13.8094 -13.8094 1.0379911e-08 2.8086803e-08 1.5589421e-08 -1.2536491e-08 -13.8094 0 1530300 -13.8094 -13.8094 -5.2932939e-11 -3.4878494e-10 -2.1265348e-10 4.026396e-10 -13.8094 0 1530302 -13.8094 -13.8094 -2.2976784e-09 -1.7979278e-09 -8.7281287e-10 -4.2222945e-09 -13.8094 0 Loop time of 16.5808 on 1 procs for 1108 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8091682463 -13.8093997419 -13.8093997419 Force two-norm initial, final = 0.0664117 1.52208e-11 Force max component initial, final = 0.062596 1.36566e-11 Final line search alpha, max atom move = 1 1.36566e-11 Iterations, force evaluations = 1108 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.184 | 16.184 | 16.184 | 0.0 | 97.61 Neigh | 0.048285 | 0.048285 | 0.048285 | 0.0 | 0.29 Comm | 0.090507 | 0.090507 | 0.090507 | 0.0 | 0.55 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.00 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.01 Other | | 0.2566 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137342 ave 137342 max 137342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137342 Ave neighs/atom = 1183.98 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 : 1530302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530302 -13.810995 -13.810995 -2.3517889 3.3232179 -3.1989969 -7.1795878 -13.810995 0 1530400 -13.811026 -13.811026 0.18560522 0.21053277 0.27055192 0.075730976 -13.811026 0 1530500 -13.811027 -13.811027 -0.1137484 -0.053606391 -0.10873692 -0.1789019 -13.811027 0 1530600 -13.811027 -13.811027 0.027454525 0.088854064 0.047837345 -0.054327833 -13.811027 0 1530700 -13.811027 -13.811027 0.0098329029 0.015708546 0.0047404678 0.0090496948 -13.811027 0 1530800 -13.811027 -13.811027 -0.0063502662 -0.010035681 0.0040894687 -0.013104586 -13.811027 0 1530900 -13.811027 -13.811027 0.00011353924 5.6386176e-05 -0.00014742716 0.00043165872 -13.811027 0 1531000 -13.811027 -13.811027 3.8844487e-06 -4.1791286e-06 5.1226125e-06 1.0709862e-05 -13.811027 0 1531040 -13.811027 -13.811027 -5.7422039e-07 -1.0590368e-06 -1.8456224e-06 1.181998e-06 -13.811027 0 Loop time of 11.0194 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.8109950139 -13.8110271924 -13.8110271924 Force two-norm initial, final = 0.0280214 2.95416e-08 Force max component initial, final = 0.023215 5.96777e-09 Final line search alpha, max atom move = 0.5 2.98388e-09 Iterations, force evaluations = 738 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.774 | 10.774 | 10.774 | 0.0 | 97.78 Neigh | 0.014775 | 0.014775 | 0.014775 | 0.0 | 0.13 Comm | 0.059159 | 0.059159 | 0.059159 | 0.0 | 0.54 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.01 Other | | 0.1703 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137406 ave 137406 max 137406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137406 Ave neighs/atom = 1184.53 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 : 1531040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531040 -13.809062 -13.809062 3.0185547 2.4327817 -1.8195182 8.4424006 -13.809062 0 1531100 -13.809102 -13.809102 -0.16463516 -0.18436049 -0.1115665 -0.19797849 -13.809102 0 1531200 -13.809103 -13.809103 0.012176299 0.025553936 0.046017314 -0.035042354 -13.809103 0 1531300 -13.809103 -13.809103 0.013339187 0.010416402 0.015088991 0.014512167 -13.809103 0 1531400 -13.809103 -13.809103 -0.0045635915 0.017446674 -0.021751965 -0.0093854835 -13.809103 0 1531500 -13.809103 -13.809103 -0.0019614753 0.0097605874 -0.015867282 0.00022226864 -13.809103 0 1531600 -13.809103 -13.809103 0.00022981793 0.0023132685 0.0019054995 -0.0035293143 -13.809103 0 1531700 -13.809103 -13.809103 0.00012685985 -0.00036608325 0.00042372927 0.00032293352 -13.809103 0 1531746 -13.809103 -13.809103 -3.7982228e-07 -7.7662375e-06 -5.0386834e-06 1.1665454e-05 -13.809103 0 Loop time of 10.5475 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8090621355 -13.8091030731 -13.8091030731 Force two-norm initial, final = 0.0295733 5.35465e-07 Force max component initial, final = 0.0272962 1.26329e-07 Final line search alpha, max atom move = 0.5 6.31644e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.308 | 10.308 | 10.308 | 0.0 | 97.73 Neigh | 0.018601 | 0.018601 | 0.018601 | 0.0 | 0.18 Comm | 0.057376 | 0.057376 | 0.057376 | 0.0 | 0.54 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.01 Other | | 0.1629 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137430 ave 137430 max 137430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137430 Ave neighs/atom = 1184.74 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 : 1531746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531746 -13.803594 -13.803594 8.4141091 1.2822385 -0.32290908 24.282998 -13.803594 0 1531800 -13.803887 -13.803887 0.32149254 -0.44004756 1.430385 -0.025859847 -13.803887 0 1531900 -13.803911 -13.803911 -0.058771002 -0.086280051 -0.094519441 0.0044864872 -13.803911 0 1532000 -13.803911 -13.803911 -0.035518226 -0.029646132 -0.069513704 -0.0073948418 -13.803911 0 1532100 -13.803911 -13.803911 -0.00041654283 0.00062500335 -3.7249312e-05 -0.0018373825 -13.803911 0 1532200 -13.803911 -13.803911 0.0030702065 -0.0094340505 0.016729343 0.0019153269 -13.803911 0 1532300 -13.803911 -13.803911 -0.00014792149 -0.00019183249 -9.775376e-05 -0.00015417821 -13.803911 0 1532400 -13.803911 -13.803911 -6.6493521e-07 4.9019068e-05 -3.9148273e-05 -1.18656e-05 -13.803911 0 1532500 -13.803911 -13.803911 -2.3927786e-06 5.4228054e-07 -3.0475484e-06 -4.6730678e-06 -13.803911 0 1532600 -13.803911 -13.803911 -2.1588754e-07 -3.2026984e-07 3.2247355e-07 -6.4986632e-07 -13.803911 0 1532700 -13.803911 -13.803911 -1.8504137e-08 3.2140248e-08 -5.0850782e-09 -8.2567581e-08 -13.803911 0 1532800 -13.803911 -13.803911 8.1757394e-10 4.6524918e-09 2.305235e-09 -4.505005e-09 -13.803911 0 1532807 -13.803911 -13.803911 -2.3477143e-11 -7.2997818e-10 8.7072546e-10 -2.1117871e-10 -13.803911 0 Loop time of 15.8619 on 1 procs for 1061 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8035943362 -13.8039112603 -13.8039112603 Force two-norm initial, final = 0.0803275 7.08586e-12 Force max component initial, final = 0.0785198 2.81624e-12 Final line search alpha, max atom move = 0.5 1.40812e-12 Iterations, force evaluations = 1061 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.489 | 15.489 | 15.489 | 0.0 | 97.65 Neigh | 0.040605 | 0.040605 | 0.040605 | 0.0 | 0.26 Comm | 0.086644 | 0.086644 | 0.086644 | 0.0 | 0.55 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.01 Other | | 0.2439 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137326 ave 137326 max 137326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137326 Ave neighs/atom = 1183.84 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 : 1532807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532807 -13.795808 -13.795808 12.383086 -0.035381954 0.93117891 36.253462 -13.795808 0 1532900 -13.796467 -13.796467 0.42151009 -0.89899031 1.3380578 0.82546281 -13.796467 0 1533000 -13.796481 -13.796481 0.092119909 0.20892308 0.088894168 -0.021457518 -13.796481 0 1533100 -13.796482 -13.796482 0.067122893 -0.078528077 0.11360178 0.16629498 -13.796482 0 1533200 -13.796483 -13.796483 0.0021081024 -0.0019066125 -0.00075981133 0.008990731 -13.796483 0 1533300 -13.796483 -13.796483 0.024631468 9.3784208e-05 0.043732527 0.030068094 -13.796483 0 1533400 -13.796483 -13.796483 8.5387922e-05 0.00013426588 0.00023389714 -0.00011199925 -13.796483 0 1533500 -13.796483 -13.796483 4.7929711e-05 0.00014497131 -6.2774015e-05 6.1591833e-05 -13.796483 0 1533516 -13.796483 -13.796483 -2.4378202e-08 -5.0608569e-06 4.8498263e-06 1.3789592e-07 -13.796483 0 Loop time of 10.6736 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7958084643 -13.7964826305 -13.7964826305 Force two-norm initial, final = 0.119796 1.1714e-07 Force max component initial, final = 0.117257 2.26822e-08 Final line search alpha, max atom move = 0.5 1.13411e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.375 | 10.375 | 10.375 | 0.0 | 97.20 Neigh | 0.070924 | 0.070924 | 0.070924 | 0.0 | 0.66 Comm | 0.061203 | 0.061203 | 0.061203 | 0.0 | 0.57 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.00 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.01 Other | | 0.1658 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137302 ave 137302 max 137302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137302 Ave neighs/atom = 1183.64 Neighbor list builds = 38 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 : 1533516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533516 -13.787122 -13.787122 14.414343 -1.2830758 1.7323394 42.793767 -13.787122 0 1533600 -13.788013 -13.788013 0.13698765 0.14521929 0.33033926 -0.064595608 -13.788013 0 1533700 -13.788025 -13.788025 -0.13004644 -0.066969482 -0.11122694 -0.21194289 -13.788025 0 1533800 -13.788025 -13.788025 -0.060500955 -0.052201047 -0.076031458 -0.053270359 -13.788025 0 1533900 -13.788025 -13.788025 -0.0049064025 -0.0072254115 -0.0058365988 -0.0016571972 -13.788025 0 1534000 -13.788025 -13.788025 -0.0029806219 -0.0021108492 -0.0023596585 -0.0044713579 -13.788025 0 1534100 -13.788025 -13.788025 -0.001273093 0.0001184978 -0.0014777875 -0.0024599893 -13.788025 0 1534200 -13.788025 -13.788025 -2.8890908e-05 7.7063638e-06 -7.6389221e-06 -8.6740166e-05 -13.788025 0 1534223 -13.788025 -13.788025 9.3146665e-08 1.1891286e-07 1.2012378e-07 4.0403355e-08 -13.788025 0 Loop time of 10.5745 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7871219768 -13.7880250877 -13.7880250877 Force two-norm initial, final = 0.14152 1.40158e-08 Force max component initial, final = 0.138465 2.23344e-09 Final line search alpha, max atom move = 0.5 1.11672e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.29 | 10.29 | 10.29 | 0.0 | 97.31 Neigh | 0.059408 | 0.059408 | 0.059408 | 0.0 | 0.56 Comm | 0.060258 | 0.060258 | 0.060258 | 0.0 | 0.57 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.01 Other | | 0.164 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137182 ave 137182 max 137182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137182 Ave neighs/atom = 1182.6 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 : 1534223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534223 -13.778559 -13.778559 14.671895 -2.2498587 2.0456614 44.219881 -13.778559 0 1534300 -13.779479 -13.779479 -0.2851335 -0.27510381 -0.0596298 -0.5206669 -13.779479 0 1534400 -13.779495 -13.779495 -0.047139803 -0.17322536 -0.11355451 0.14536046 -13.779495 0 1534500 -13.779499 -13.779499 -0.36749123 -0.50767678 -0.22076881 -0.37402811 -13.779499 0 1534600 -13.779503 -13.779503 -0.19669698 -0.11742874 -0.30385028 -0.16881191 -13.779503 0 1534700 -13.779503 -13.779503 0.088080481 0.040055894 0.11420742 0.10997813 -13.779503 0 1534800 -13.779503 -13.779503 -0.044012642 -0.028592194 -0.0068338894 -0.096611842 -13.779503 0 1534900 -13.779503 -13.779503 0.00075869683 0.0084659811 -0.019038736 0.012848845 -13.779503 0 1535000 -13.779503 -13.779503 -0.0016146182 0.0046183814 0.0045739177 -0.014036154 -13.779503 0 1535100 -13.779503 -13.779503 0.00034162062 -0.0011696669 -0.0012066056 0.0034011344 -13.779503 0 1535200 -13.779503 -13.779503 -0.00025451503 0.00034984547 0.0003855388 -0.0014989294 -13.779503 0 1535300 -13.779503 -13.779503 -0.00095727656 0.0013884564 -0.0020846144 -0.0021756717 -13.779503 0 1535400 -13.779503 -13.779503 0.00010653933 0.00011821112 1.0503666e-05 0.0001909032 -13.779503 0 1535500 -13.779503 -13.779503 -3.3861251e-05 -5.5191723e-05 -1.557504e-05 -3.081699e-05 -13.779503 0 1535600 -13.779503 -13.779503 4.6091201e-06 -5.2670433e-08 1.0183725e-05 3.6963054e-06 -13.779503 0 1535639 -13.779503 -13.779503 3.8683804e-09 4.5553125e-09 -7.1923361e-09 1.4242165e-08 -13.779503 0 Loop time of 21.154 on 1 procs for 1416 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7785589244 -13.7795031723 -13.7795031723 Force two-norm initial, final = 0.146391 1.18387e-09 Force max component initial, final = 0.143145 2.67194e-10 Final line search alpha, max atom move = 0.5 1.33597e-10 Iterations, force evaluations = 1416 2829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.658 | 20.658 | 20.658 | 0.0 | 97.66 Neigh | 0.047839 | 0.047839 | 0.047839 | 0.0 | 0.23 Comm | 0.11671 | 0.11671 | 0.11671 | 0.0 | 0.55 Output | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.00 Modify | 0.0013256 | 0.0013256 | 0.0013256 | 0.0 | 0.01 Other | | 0.3294 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137156 ave 137156 max 137156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137156 Ave neighs/atom = 1182.38 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 : 1535639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535639 -13.770682 -13.770682 13.878672 -2.7342523 2.0970939 42.273176 -13.770682 0 1535700 -13.771502 -13.771502 -0.41818552 -1.150885 -0.39540984 0.29173829 -13.771502 0 1535800 -13.771532 -13.771532 0.05902459 0.12214183 0.25174099 -0.19680905 -13.771532 0 1535900 -13.771532 -13.771532 -0.0021130353 -0.01207399 -0.012402629 0.018137513 -13.771532 0 1536000 -13.771532 -13.771532 -0.00012796904 -0.00044037962 0.00013474695 -7.8274447e-05 -13.771532 0 1536100 -13.771532 -13.771532 -0.0080423697 -0.01451888 -0.001494051 -0.0081141778 -13.771532 0 1536200 -13.771532 -13.771532 0.00010269833 -0.00014046165 0.0003610531 8.7503534e-05 -13.771532 0 1536300 -13.771532 -13.771532 -1.954416e-06 -2.2478536e-05 -0.00014415421 0.0001607695 -13.771532 0 1536345 -13.771532 -13.771532 3.9469716e-08 1.4816036e-07 5.6880551e-08 -8.6631763e-08 -13.771532 0 Loop time of 10.6026 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7706824518 -13.7715322175 -13.7715322175 Force two-norm initial, final = 0.14006 4.95911e-08 Force max component initial, final = 0.136909 1.04514e-08 Final line search alpha, max atom move = 0.5 5.22572e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.301 | 10.301 | 10.301 | 0.0 | 97.16 Neigh | 0.074527 | 0.074527 | 0.074527 | 0.0 | 0.70 Comm | 0.060951 | 0.060951 | 0.060951 | 0.0 | 0.57 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.00 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.01 Other | | 0.1649 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137004 ave 137004 max 137004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137004 Ave neighs/atom = 1181.07 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 : 1536345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536345 -13.763758 -13.763758 12.367301 -2.9206809 1.9267036 38.09588 -13.763758 0 1536400 -13.764409 -13.764409 -0.6670559 -0.35275509 -0.68797426 -0.96043835 -13.764409 0 1536500 -13.764447 -13.764447 0.10468089 0.0912101 -0.0013243861 0.22415695 -13.764447 0 1536600 -13.764447 -13.764447 -0.1098483 -0.11096041 -0.11134266 -0.10724182 -13.764447 0 1536700 -13.764447 -13.764447 0.006141352 0.0050617883 0.005995968 0.0073662997 -13.764447 0 1536800 -13.764447 -13.764447 -0.0036835326 -0.0045583936 0.0016668897 -0.008159094 -13.764447 0 1536900 -13.764447 -13.764447 -0.0073565723 -0.0032189305 -0.00043175611 -0.01841903 -13.764447 0 1537000 -13.764447 -13.764447 -0.0006108927 7.7176426e-05 -0.00042967953 -0.001480175 -13.764447 0 1537051 -13.764447 -13.764447 -1.1808678e-07 -7.0171767e-07 1.9856806e-06 -1.6382233e-06 -13.764447 0 Loop time of 10.542 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7637584444 -13.7644472834 -13.7644472834 Force two-norm initial, final = 0.12633 2.76817e-07 Force max component initial, final = 0.123439 6.75949e-08 Final line search alpha, max atom move = 0.5 3.37974e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.281 | 10.281 | 10.281 | 0.0 | 97.52 Neigh | 0.036842 | 0.036842 | 0.036842 | 0.0 | 0.35 Comm | 0.058892 | 0.058892 | 0.058892 | 0.0 | 0.56 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.01 Other | | 0.1644 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136909 ave 136909 max 136909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136909 Ave neighs/atom = 1180.25 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 : 1537051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537051 -13.757888 -13.757888 10.557758 -2.8397674 1.6694898 32.843552 -13.757888 0 1537100 -13.758385 -13.758385 5.3162332 8.5337431 0.42900292 6.9859534 -13.758385 0 1537200 -13.758401 -13.758401 -0.045123163 -0.046579838 -0.045260238 -0.043529414 -13.758401 0 1537300 -13.758402 -13.758402 -0.012137949 0.063094808 0.06313019 -0.16263885 -13.758402 0 1537400 -13.758402 -13.758402 0.0021213844 0.0029743474 0.0023794361 0.0010103699 -13.758402 0 1537500 -13.758402 -13.758402 -3.388638e-05 3.4792399e-06 0.00036301727 -0.00046815565 -13.758402 0 1537565 -13.758402 -13.758402 1.4021493e-05 1.5987148e-05 1.418386e-05 1.189347e-05 -13.758402 0 Loop time of 7.67455 on 1 procs for 514 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7578883747 -13.7584016462 -13.7584016462 Force two-norm initial, final = 0.108997 8.80798e-08 Force max component initial, final = 0.106467 5.18473e-08 Final line search alpha, max atom move = 1 5.18473e-08 Iterations, force evaluations = 514 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4763 | 7.4763 | 7.4763 | 0.0 | 97.42 Neigh | 0.036459 | 0.036459 | 0.036459 | 0.0 | 0.48 Comm | 0.042823 | 0.042823 | 0.042823 | 0.0 | 0.56 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.01 Other | | 0.1183 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136917 ave 136917 max 136917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136917 Ave neighs/atom = 1180.32 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 : 1537565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537565 -13.753094 -13.753094 8.6438249 -2.5334826 1.3546061 27.110351 -13.753094 0 1537600 -13.753424 -13.753424 3.1464645 1.3436532 3.3862983 4.7094421 -13.753424 0 1537700 -13.753445 -13.753445 0.01507839 0.013276009 -0.049554618 0.081513779 -13.753445 0 1537800 -13.753446 -13.753446 0.024190185 0.028721171 0.0041532875 0.039696098 -13.753446 0 1537900 -13.753446 -13.753446 -0.00074911951 -0.0007706522 -0.0035422358 0.0020655295 -13.753446 0 1538000 -13.753446 -13.753446 -0.00096254587 0.0018477562 -0.0019457163 -0.0027896776 -13.753446 0 1538100 -13.753446 -13.753446 0.0012151725 0.00105276 0.0012290968 0.0013636606 -13.753446 0 1538200 -13.753446 -13.753446 -0.00070618771 -0.0022922223 8.5660068e-05 8.7999145e-05 -13.753446 0 1538300 -13.753446 -13.753446 2.616367e-06 -0.00016447079 -4.8959671e-05 0.00022127956 -13.753446 0 1538400 -13.753446 -13.753446 -0.00035676879 -0.00026238987 -0.00040205896 -0.00040585754 -13.753446 0 1538500 -13.753446 -13.753446 0.00010657888 0.00013441902 0.00024037003 -5.5052421e-05 -13.753446 0 1538600 -13.753446 -13.753446 1.0657368e-06 7.0726618e-07 -3.5679808e-07 2.8467423e-06 -13.753446 0 1538622 -13.753446 -13.753446 1.1650934e-09 -1.1817379e-08 1.2252716e-08 3.0599426e-09 -13.753446 0 Loop time of 15.7229 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7530937108 -13.7534455615 -13.7534455615 Force two-norm initial, final = 0.0900201 2.56109e-09 Force max component initial, final = 0.0879156 5.6637e-10 Final line search alpha, max atom move = 0.5 2.83185e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.355 | 15.355 | 15.355 | 0.0 | 97.66 Neigh | 0.036937 | 0.036937 | 0.036937 | 0.0 | 0.23 Comm | 0.086295 | 0.086295 | 0.086295 | 0.0 | 0.55 Output | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.00 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.01 Other | | 0.2432 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136877 ave 136877 max 136877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136877 Ave neighs/atom = 1179.97 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 : 1538622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538622 -13.74936 -13.74936 6.7695215 -2.0351794 1.1216587 21.222085 -13.74936 0 1538700 -13.749576 -13.749576 -0.16951438 -0.0441336 0.064484716 -0.52889425 -13.749576 0 1538800 -13.749578 -13.749578 0.0098625964 0.093633641 -0.016253902 -0.04779195 -13.749578 0 1538900 -13.749578 -13.749578 -0.041158557 -0.03172932 0.018018963 -0.10976531 -13.749578 0 1539000 -13.749578 -13.749578 -0.011966357 0.0060619563 -0.016875767 -0.02508526 -13.749578 0 1539100 -13.749578 -13.749578 -0.0014315847 -0.0038872147 -0.0010163142 0.00060877479 -13.749578 0 1539200 -13.749578 -13.749578 0.005587078 0.0067904538 0.0043745517 0.0055962284 -13.749578 0 1539300 -13.749578 -13.749578 -7.9492006e-06 2.0109735e-05 -3.1056609e-06 -4.0851676e-05 -13.749578 0 1539331 -13.749578 -13.749578 5.1838729e-08 -1.1792206e-06 -9.9476799e-07 2.3295048e-06 -13.749578 0 Loop time of 10.5562 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7493603248 -13.749577965 -13.749577965 Force two-norm initial, final = 0.0704935 3.66934e-08 Force max component initial, final = 0.0688431 7.55676e-09 Final line search alpha, max atom move = 0.5 3.77838e-09 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.305 | 10.305 | 10.305 | 0.0 | 97.62 Neigh | 0.029002 | 0.029002 | 0.029002 | 0.0 | 0.27 Comm | 0.057969 | 0.057969 | 0.057969 | 0.0 | 0.55 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.00 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.01 Other | | 0.1631 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136773 ave 136773 max 136773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136773 Ave neighs/atom = 1179.08 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 : 1539331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539331 -13.746663 -13.746663 4.8320626 -1.5852976 0.77199179 15.309493 -13.746663 0 1539400 -13.746778 -13.746778 -0.1044166 -0.40382402 -0.41346243 0.50403666 -13.746778 0 1539500 -13.746778 -13.746778 0.0058044623 0.010223959 -0.0079010923 0.01509052 -13.746778 0 1539600 -13.746778 -13.746778 -0.0083352563 -0.010845718 -0.0061039133 -0.0080561371 -13.746778 0 1539700 -13.746778 -13.746778 -1.5639166e-05 1.8174987e-05 2.5352545e-05 -9.0445031e-05 -13.746778 0 1539800 -13.746778 -13.746778 3.0648626e-05 2.2475977e-05 2.4316989e-05 4.5152911e-05 -13.746778 0 1539900 -13.746778 -13.746778 -3.1977331e-06 -1.4535006e-05 -1.8428612e-05 2.3370419e-05 -13.746778 0 1540000 -13.746778 -13.746778 -8.9387186e-06 -1.1536238e-05 -1.0637075e-05 -4.6428432e-06 -13.746778 0 1540056 -13.746778 -13.746778 6.5529939e-08 -2.7563414e-07 2.464658e-07 2.2575816e-07 -13.746778 0 Loop time of 10.7815 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7466634122 -13.7467784946 -13.7467784946 Force two-norm initial, final = 0.0508892 4.31451e-09 Force max component initial, final = 0.049676 8.94561e-10 Final line search alpha, max atom move = 1 8.94561e-10 Iterations, force evaluations = 725 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.533 | 10.533 | 10.533 | 0.0 | 97.70 Neigh | 0.0185 | 0.0185 | 0.0185 | 0.0 | 0.17 Comm | 0.05986 | 0.05986 | 0.05986 | 0.0 | 0.56 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.01 Other | | 0.1692 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136837 ave 136837 max 136837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136837 Ave neighs/atom = 1179.63 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 : 1540056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540056 -13.744977 -13.744977 3.0069159 -1.0033971 0.47780493 9.54634 -13.744977 0 1540100 -13.745019 -13.745019 0.18569431 0.10133261 0.16362189 0.29212844 -13.745019 0 1540200 -13.74502 -13.74502 0.13239957 0.01770955 0.15955674 0.21993242 -13.74502 0 1540300 -13.745021 -13.745021 0.11734847 0.18588905 0.10188584 0.064270512 -13.745021 0 1540400 -13.745022 -13.745022 0.12509423 0.21748193 0.011967811 0.14583295 -13.745022 0 1540500 -13.745022 -13.745022 0.0027880967 0.0080115284 0.0021383594 -0.0017855976 -13.745022 0 1540600 -13.745022 -13.745022 1.2319872e-05 0.00025984776 -0.00011201381 -0.00011087434 -13.745022 0 1540700 -13.745022 -13.745022 -7.8431207e-07 -1.3638961e-06 -1.5461492e-06 5.5710908e-07 -13.745022 0 1540710 -13.745022 -13.745022 -3.098501e-07 -1.0079721e-06 -7.8124858e-07 8.596704e-07 -13.745022 0 Loop time of 9.71616 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7449767843 -13.745022274 -13.745022274 Force two-norm initial, final = 0.0317387 7.7266e-09 Force max component initial, final = 0.0309817 3.27171e-09 Final line search alpha, max atom move = 1 3.27171e-09 Iterations, force evaluations = 654 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4984 | 9.4984 | 9.4984 | 0.0 | 97.76 Neigh | 0.011095 | 0.011095 | 0.011095 | 0.0 | 0.11 Comm | 0.053438 | 0.053438 | 0.053438 | 0.0 | 0.55 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.01 Other | | 0.1523 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136837 ave 136837 max 136837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136837 Ave neighs/atom = 1179.63 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540710 -13.744281 -13.744281 1.2317316 -0.42655936 0.1897436 3.9320105 -13.744281 0 1540800 -13.744289 -13.744289 -0.027523285 -0.047063197 -0.040965312 0.0054586532 -13.744289 0 1540900 -13.744289 -13.744289 -0.013222479 -0.0044583687 -0.024319326 -0.010889743 -13.744289 0 1541000 -13.744289 -13.744289 -0.0045429811 0.001738515 -0.011092351 -0.0042751079 -13.744289 0 1541100 -13.744289 -13.744289 -0.0072553464 -0.027514166 0.011695642 -0.0059475153 -13.744289 0 1541200 -13.744289 -13.744289 0.0027372495 0.0028935222 9.4669494e-05 0.005223557 -13.744289 0 1541300 -13.744289 -13.744289 -0.00045583325 0.00021123064 -0.00081166576 -0.00076706464 -13.744289 0 1541400 -13.744289 -13.744289 3.5251319e-05 1.1932741e-05 -1.0405763e-05 0.00010422698 -13.744289 0 1541416 -13.744289 -13.744289 -2.152171e-09 -5.0682221e-08 8.635786e-08 -4.2132152e-08 -13.744289 0 Loop time of 10.5194 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7442814209 -13.744289315 -13.744289315 Force two-norm initial, final = 0.0130782 1.85898e-08 Force max component initial, final = 0.0127625 5.44304e-09 Final line search alpha, max atom move = 0.5 2.72152e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.289 | 10.289 | 10.289 | 0.0 | 97.81 Neigh | 0.007514 | 0.007514 | 0.007514 | 0.0 | 0.07 Comm | 0.05757 | 0.05757 | 0.05757 | 0.0 | 0.55 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.00 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.01 Other | | 0.1645 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136787 ave 136787 max 136787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136787 Ave neighs/atom = 1179.2 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541416 -13.74457 -13.74457 -0.45659799 0.19783301 -0.075085104 -1.4925419 -13.74457 0 1541500 -13.744571 -13.744571 -0.021347859 -0.041493155 0.033881129 -0.056431552 -13.744571 0 1541600 -13.744571 -13.744571 -0.0085899161 -0.0050514832 -0.011554685 -0.00916358 -13.744571 0 1541700 -13.744571 -13.744571 -8.7765391e-05 -0.00027014874 5.5929379e-05 -4.9076817e-05 -13.744571 0 1541793 -13.744571 -13.744571 -7.0977714e-08 -2.1133949e-07 -1.7920824e-07 1.7761458e-07 -13.744571 0 Loop time of 5.59605 on 1 procs for 377 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7445701032 -13.7445712579 -13.7445712579 Force two-norm initial, final = 0.00497819 2.20558e-09 Force max component initial, final = 0.00484474 6.85986e-10 Final line search alpha, max atom move = 0.5 3.42993e-10 Iterations, force evaluations = 377 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4772 | 5.4772 | 5.4772 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030468 | 0.030468 | 0.030468 | 0.0 | 0.54 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.00 Modify | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.01 Other | | 0.08791 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136699 ave 136699 max 136699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136699 Ave neighs/atom = 1178.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541793 -13.745847 -13.745847 -2.1099738 0.75735346 -0.33242441 -6.7548504 -13.745847 0 1541800 -13.745863 -13.745863 -0.090507618 -0.1400726 -0.55799679 0.42654654 -13.745863 0 1541900 -13.745871 -13.745871 0.071300906 0.0026175568 -0.059797903 0.27108306 -13.745871 0 1542000 -13.745871 -13.745871 0.044230922 0.033826998 0.038949903 0.059915866 -13.745871 0 1542100 -13.745871 -13.745871 0.082845158 0.032724361 0.10393239 0.11187872 -13.745871 0 1542200 -13.745871 -13.745871 -0.0048374458 0.031465149 -0.034673959 -0.011303527 -13.745871 0 1542300 -13.745871 -13.745871 0.0045013108 -0.018309245 0.025818697 0.0059944806 -13.745871 0 1542400 -13.745871 -13.745871 -0.0055450193 0.0075626525 -0.022951816 -0.0012458946 -13.745871 0 1542500 -13.745871 -13.745871 -0.003303215 -0.039395622 0.042425033 -0.012939056 -13.745871 0 1542600 -13.745871 -13.745871 0.00091116619 0.0015803535 0.00074086364 0.00041228143 -13.745871 0 1542700 -13.745871 -13.745871 -0.00013613988 -0.0012555603 -0.0010862945 0.0019334352 -13.745871 0 1542800 -13.745871 -13.745871 -0.00044836188 -0.00018476732 -0.00020168188 -0.00095863643 -13.745871 0 1542850 -13.745871 -13.745871 -2.9872436e-07 -3.0142933e-06 6.6756404e-07 1.4505562e-06 -13.745871 0 Loop time of 15.6749 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.745846978 -13.7458712355 -13.7458712355 Force two-norm initial, final = 0.0224786 3.99963e-07 Force max component initial, final = 0.0219256 8.8858e-08 Final line search alpha, max atom move = 0.5 4.4429e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.327 | 15.327 | 15.327 | 0.0 | 97.78 Neigh | 0.014671 | 0.014671 | 0.014671 | 0.0 | 0.09 Comm | 0.08602 | 0.08602 | 0.08602 | 0.0 | 0.55 Output | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.00 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.01 Other | | 0.2458 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136763 ave 136763 max 136763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136763 Ave neighs/atom = 1178.99 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 : 1542850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542850 -13.748128 -13.748128 -3.8079325 1.2377792 -0.6533659 -12.008211 -13.748128 0 1542900 -13.748202 -13.748202 0.0096348197 -0.058023789 0.1315512 -0.044622956 -13.748202 0 1543000 -13.748204 -13.748204 0.079017136 0.061833832 0.40159186 -0.22637428 -13.748204 0 1543100 -13.748205 -13.748205 0.073977081 -0.010310375 0.15408494 0.078156677 -13.748205 0 1543200 -13.748205 -13.748205 -0.056150498 -0.15950166 0.054084968 -0.063034798 -13.748205 0 1543300 -13.748205 -13.748205 0.010420931 0.0029830465 0.02312119 0.0051585561 -13.748205 0 1543400 -13.748205 -13.748205 0.00065365139 -0.0039991915 0.0033484566 0.0026116891 -13.748205 0 1543500 -13.748205 -13.748205 -0.0031656061 -0.0046163281 -0.001795395 -0.0030850952 -13.748205 0 1543569 -13.748205 -13.748205 8.9545497e-06 1.7430508e-05 8.1606275e-06 1.2725133e-06 -13.748205 0 Loop time of 10.7041 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7481282469 -13.7482052202 -13.7482052202 Force two-norm initial, final = 0.03992 1.48006e-06 Force max component initial, final = 0.038974 3.84471e-07 Final line search alpha, max atom move = 0.5 1.92236e-07 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.453 | 10.453 | 10.453 | 0.0 | 97.66 Neigh | 0.025409 | 0.025409 | 0.025409 | 0.0 | 0.24 Comm | 0.058808 | 0.058808 | 0.058808 | 0.0 | 0.55 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.01 Other | | 0.1656 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136763 ave 136763 max 136763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136763 Ave neighs/atom = 1178.99 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 : 1543569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543569 -13.751438 -13.751438 -5.4078806 1.6958882 -0.87340352 -17.046127 -13.751438 0 1543600 -13.751577 -13.751577 0.46321397 -0.10513272 -0.60725115 2.1020258 -13.751577 0 1543700 -13.751592 -13.751592 -0.41287281 0.26007887 -0.46636848 -1.0323288 -13.751592 0 1543800 -13.751595 -13.751595 0.31908447 0.24494479 0.60472606 0.10758256 -13.751595 0 1543900 -13.751596 -13.751596 0.10647265 0.092882175 0.084734379 0.14180139 -13.751596 0 1544000 -13.751596 -13.751596 0.040781159 0.063227098 0.027528877 0.031587502 -13.751596 0 1544100 -13.751596 -13.751596 0.00041797605 0.00058590293 0.00032733383 0.00034069139 -13.751596 0 1544200 -13.751596 -13.751596 0.00021778692 0.00023808114 0.00042658401 -1.130438e-05 -13.751596 0 1544233 -13.751596 -13.751596 -1.0766546e-06 -6.3856283e-06 6.975989e-06 -3.8203245e-06 -13.751596 0 Loop time of 9.90783 on 1 procs for 664 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7514379352 -13.7515964212 -13.7515964212 Force two-norm initial, final = 0.0566382 5.48094e-08 Force max component initial, final = 0.0553162 2.2633e-08 Final line search alpha, max atom move = 0.5 1.13165e-08 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6365 | 9.6365 | 9.6365 | 0.0 | 97.26 Neigh | 0.060373 | 0.060373 | 0.060373 | 0.0 | 0.61 Comm | 0.056444 | 0.056444 | 0.056444 | 0.0 | 0.57 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.01 Other | | 0.1537 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136831 ave 136831 max 136831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136831 Ave neighs/atom = 1179.58 Neighbor list builds = 33 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544233 -13.755801 -13.755801 -6.9569585 2.0668221 -1.1094211 -21.828276 -13.755801 0 1544300 -13.756064 -13.756064 -1.1801325 -2.0962051 -0.92545619 -0.51873624 -13.756064 0 1544400 -13.756068 -13.756068 0.001427238 0.019040937 0.07039513 -0.085154353 -13.756068 0 1544500 -13.756068 -13.756068 0.0011550502 0.0010436094 -0.00086702439 0.0032885656 -13.756068 0 1544600 -13.756068 -13.756068 0.00020144974 0.00043551734 0.00041695645 -0.00024812459 -13.756068 0 1544700 -13.756068 -13.756068 5.7953221e-06 -2.1124624e-05 7.855151e-05 -4.0040921e-05 -13.756068 0 1544800 -13.756068 -13.756068 1.0346062e-05 -3.3673438e-06 -8.7138167e-06 4.3119346e-05 -13.756068 0 1544894 -13.756068 -13.756068 4.0041393e-05 2.5251048e-05 2.9853496e-05 6.5019634e-05 -13.756068 0 Loop time of 9.84605 on 1 procs for 661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7558010926 -13.7560678004 -13.7560678004 Force two-norm initial, final = 0.0725004 2.49461e-07 Force max component initial, final = 0.0708183 2.10947e-07 Final line search alpha, max atom move = 1 2.10947e-07 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5902 | 9.5902 | 9.5902 | 0.0 | 97.40 Neigh | 0.047085 | 0.047085 | 0.047085 | 0.0 | 0.48 Comm | 0.055532 | 0.055532 | 0.055532 | 0.0 | 0.56 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.01 Other | | 0.1524 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136843 ave 136843 max 136843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136843 Ave neighs/atom = 1179.68 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 : 1544894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544894 -13.761232 -13.761232 -8.4711315 2.3074315 -1.3064952 -26.414331 -13.761232 0 1544900 -13.761498 -13.761498 1.6027818 2.1807012 2.3647808 0.2628633 -13.761498 0 1545000 -13.761629 -13.761629 -0.034512111 -0.002732274 -0.25577568 0.15497162 -13.761629 0 1545100 -13.761631 -13.761631 0.014160409 -0.011037625 0.087846999 -0.034328148 -13.761631 0 1545200 -13.761631 -13.761631 -0.063601688 0.020046418 -0.19471461 -0.016136875 -13.761631 0 1545300 -13.761631 -13.761631 -0.016048567 -0.046233524 0.010512848 -0.012425026 -13.761631 0 1545400 -13.761631 -13.761631 6.6975986e-05 0.0058656694 0.0026269647 -0.0082917062 -13.761631 0 1545500 -13.761631 -13.761631 0.0002892096 0.0010643173 -0.00053587766 0.00033918915 -13.761631 0 1545600 -13.761631 -13.761631 0.0001724091 0.00019137511 0.00014550864 0.00018034354 -13.761631 0 1545700 -13.761631 -13.761631 -0.00083253083 -0.0012965797 -0.00062497005 -0.00057604275 -13.761631 0 1545800 -13.761631 -13.761631 1.147657e-06 3.4368401e-06 -1.1261538e-05 1.1267669e-05 -13.761631 0 1545900 -13.761631 -13.761631 1.0666246e-06 4.1063844e-07 3.7128781e-06 -9.2364276e-07 -13.761631 0 1545956 -13.761631 -13.761631 3.1320906e-10 1.4822957e-07 2.0432221e-07 -3.5161216e-07 -13.761631 0 Loop time of 15.8319 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7612321423 -13.761631254 -13.761631254 Force two-norm initial, final = 0.0876672 1.89095e-09 Force max component initial, final = 0.0856716 1.14042e-09 Final line search alpha, max atom move = 0.5 5.70211e-10 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.434 | 15.434 | 15.434 | 0.0 | 97.49 Neigh | 0.05942 | 0.05942 | 0.05942 | 0.0 | 0.38 Comm | 0.088998 | 0.088998 | 0.088998 | 0.0 | 0.56 Output | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.00 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.01 Other | | 0.2478 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136867 ave 136867 max 136867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136867 Ave neighs/atom = 1179.89 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 : 1545956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545956 -13.767718 -13.767718 -9.9587624 2.3340286 -1.5624266 -30.647889 -13.767718 0 1546000 -13.768233 -13.768233 0.86479229 2.5579223 0.88444666 -0.84799207 -13.768233 0 1546100 -13.768264 -13.768264 -0.24317387 -0.011290494 -0.097906672 -0.62032443 -13.768264 0 1546200 -13.768265 -13.768265 -0.045440082 -0.0086037769 -0.009831499 -0.11788497 -13.768265 0 1546300 -13.768265 -13.768265 0.072662306 0.21385087 0.026234901 -0.022098854 -13.768265 0 1546400 -13.768265 -13.768265 0.006656964 0.01191504 0.0044182269 0.0036376245 -13.768265 0 1546500 -13.768265 -13.768265 -0.0023038615 -0.002587763 -0.0015096142 -0.0028142071 -13.768265 0 1546600 -13.768265 -13.768265 -0.0010430778 -0.00040437129 0.0025174658 -0.0052423278 -13.768265 0 1546677 -13.768265 -13.768265 -9.6786211e-07 1.1961158e-05 -4.7376014e-06 -1.0127142e-05 -13.768265 0 Loop time of 10.7942 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7677177109 -13.7682651798 -13.7682651798 Force two-norm initial, final = 0.101625 1.09727e-06 Force max component initial, final = 0.099367 2.74637e-07 Final line search alpha, max atom move = 0.5 1.37318e-07 Iterations, force evaluations = 721 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.493 | 10.493 | 10.493 | 0.0 | 97.21 Neigh | 0.070367 | 0.070367 | 0.070367 | 0.0 | 0.65 Comm | 0.061803 | 0.061803 | 0.061803 | 0.0 | 0.57 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.01 Other | | 0.1679 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136994 ave 136994 max 136994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136994 Ave neighs/atom = 1180.98 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546677 -13.775177 -13.775177 -11.157035 2.2730958 -1.6953316 -34.04887 -13.775177 0 1546700 -13.775807 -13.775807 0.63600927 0.77773368 0.11923935 1.0110548 -13.775807 0 1546800 -13.775869 -13.775869 -0.51377634 -0.88365078 -0.15193661 -0.50574164 -13.775869 0 1546900 -13.77587 -13.77587 -0.14996706 -0.27928834 -0.020055275 -0.15055756 -13.77587 0 1547000 -13.77587 -13.77587 -0.0087443822 0.0013310031 -0.0041108099 -0.02345334 -13.77587 0 1547100 -13.77587 -13.77587 -0.0013670575 5.0762006e-05 -0.0032986 -0.00085333461 -13.77587 0 1547200 -13.77587 -13.77587 -0.00096121183 -0.0021226547 -0.0011475531 0.00038657228 -13.77587 0 1547300 -13.77587 -13.77587 -0.00033706196 -0.00083094761 1.2504675e-05 -0.00019274294 -13.77587 0 1547400 -13.77587 -13.77587 -2.3007555e-06 -1.4176305e-05 8.3112385e-06 -1.0372001e-06 -13.77587 0 1547436 -13.77587 -13.77587 2.573211e-06 3.0548021e-07 4.284198e-06 3.1299549e-06 -13.77587 0 Loop time of 11.3598 on 1 procs for 759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7751773115 -13.7758698224 -13.7758698224 Force two-norm initial, final = 0.112825 2.23767e-08 Force max component initial, final = 0.110348 1.38789e-08 Final line search alpha, max atom move = 0.5 6.93945e-09 Iterations, force evaluations = 759 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.054 | 11.054 | 11.054 | 0.0 | 97.31 Neigh | 0.062596 | 0.062596 | 0.062596 | 0.0 | 0.55 Comm | 0.065313 | 0.065313 | 0.065313 | 0.0 | 0.57 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.01 Other | | 0.1766 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137002 ave 137002 max 137002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137002 Ave neighs/atom = 1181.05 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 : 1547436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547436 -13.7834 -13.7834 -11.962555 2.0322947 -1.7000142 -36.219945 -13.7834 0 1547500 -13.784179 -13.784179 -3.4863049 -1.334825 -4.0668875 -5.0572022 -13.784179 0 1547600 -13.784201 -13.784201 0.037802964 -0.084508885 -0.10936001 0.30727778 -13.784201 0 1547700 -13.784202 -13.784202 0.0094825283 0.0072680422 0.0060973027 0.01508224 -13.784202 0 1547800 -13.784202 -13.784202 0.0091776404 0.0069431902 0.012092644 0.0084970874 -13.784202 0 1547900 -13.784202 -13.784202 -0.0032526689 -0.0048523141 -0.0061615278 0.0012558353 -13.784202 0 1548000 -13.784202 -13.784202 3.5697153e-07 1.7876014e-05 -3.9815981e-06 -1.2823501e-05 -13.784202 0 1548100 -13.784202 -13.784202 6.4491627e-07 -2.227758e-06 2.0550937e-06 2.1074131e-06 -13.784202 0 1548200 -13.784202 -13.784202 1.1871046e-07 8.7220361e-08 8.0140123e-08 1.8877091e-07 -13.784202 0 1548250 -13.784202 -13.784202 -4.7353995e-09 -5.6821654e-09 -5.3276813e-09 -3.1963516e-09 -13.784202 0 Loop time of 12.196 on 1 procs for 814 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7833996258 -13.7842016415 -13.7842016415 Force two-norm initial, final = 0.119933 2.94409e-11 Force max component initial, final = 0.11733 1.83958e-11 Final line search alpha, max atom move = 1 1.83958e-11 Iterations, force evaluations = 814 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.866 | 11.866 | 11.866 | 0.0 | 97.29 Neigh | 0.069928 | 0.069928 | 0.069928 | 0.0 | 0.57 Comm | 0.069589 | 0.069589 | 0.069589 | 0.0 | 0.57 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.01 Other | | 0.1895 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137104 ave 137104 max 137104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137104 Ave neighs/atom = 1181.93 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 : 1548250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548250 -13.791956 -13.791956 -12.211356 1.4268644 -1.5545027 -36.506428 -13.791956 0 1548300 -13.792721 -13.792721 1.8585286 3.8526271 3.6438002 -1.9208414 -13.792721 0 1548400 -13.792779 -13.792779 -0.22081247 -0.76412907 0.090579376 0.011112289 -13.792779 0 1548500 -13.792781 -13.792781 -0.11192449 -0.10058951 -0.13307011 -0.10211385 -13.792781 0 1548600 -13.792782 -13.792782 -0.039023749 0.0063192883 -0.060978402 -0.062412134 -13.792782 0 1548700 -13.792782 -13.792782 -0.047371659 -0.054531295 -0.039682792 -0.04790089 -13.792782 0 1548800 -13.792782 -13.792782 -0.0023576224 0.020632545 -0.024071083 -0.0036343291 -13.792782 0 1548900 -13.792782 -13.792782 0.0013234201 0.00099845714 0.0017023557 0.0012694474 -13.792782 0 1549000 -13.792782 -13.792782 0.00013581182 0.00025172843 -0.00049856901 0.00065427604 -13.792782 0 1549034 -13.792782 -13.792782 -1.6073438e-05 -5.5526245e-05 3.4157561e-05 -2.6851631e-05 -13.792782 0 Loop time of 11.7865 on 1 procs for 784 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7919560218 -13.7927824363 -13.7927824363 Force two-norm initial, final = 0.120758 3.5529e-07 Force max component initial, final = 0.118201 1.79675e-07 Final line search alpha, max atom move = 0.5 8.98376e-08 Iterations, force evaluations = 784 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.434 | 11.434 | 11.434 | 0.0 | 97.01 Neigh | 0.099781 | 0.099781 | 0.099781 | 0.0 | 0.85 Comm | 0.069084 | 0.069084 | 0.069084 | 0.0 | 0.59 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.00 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.01 Other | | 0.1827 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137222 ave 137222 max 137222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137222 Ave neighs/atom = 1182.95 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 : 1549034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549034 -13.800097 -13.800097 -11.414172 0.50719208 -1.1064716 -33.643236 -13.800097 0 1549100 -13.800794 -13.800794 0.21954612 0.12336571 0.26827316 0.26699947 -13.800794 0 1549200 -13.800804 -13.800804 0.19617001 0.16997876 0.33447928 0.084051987 -13.800804 0 1549300 -13.800805 -13.800805 -0.036639205 -0.027770756 -0.06512162 -0.01702524 -13.800805 0 1549400 -13.800805 -13.800805 -0.15054742 -0.083097564 -0.034882643 -0.33366207 -13.800805 0 1549500 -13.800805 -13.800805 0.02447664 0.031904937 0.029941893 0.011583089 -13.800805 0 1549600 -13.800805 -13.800805 0.00094781593 -0.0056234899 -0.0064904144 0.014957352 -13.800805 0 1549700 -13.800805 -13.800805 -0.007875768 -0.0069242809 -0.0059670095 -0.010736014 -13.800805 0 1549800 -13.800805 -13.800805 -0.0026446135 -0.00048704521 -0.0012855257 -0.0061612696 -13.800805 0 1549826 -13.800805 -13.800805 5.8985879e-06 0.0010168578 -1.4762687e-05 -0.00098439933 -13.800805 0 Loop time of 11.838 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8000974625 -13.8008052646 -13.8008052646 Force two-norm initial, final = 0.111182 5.36905e-06 Force max component initial, final = 0.108879 3.28901e-06 Final line search alpha, max atom move = 1 3.28901e-06 Iterations, force evaluations = 792 1581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.515 | 11.515 | 11.515 | 0.0 | 97.27 Neigh | 0.072718 | 0.072718 | 0.072718 | 0.0 | 0.61 Comm | 0.066653 | 0.066653 | 0.066653 | 0.0 | 0.56 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.01 Other | | 0.1827 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137334 ave 137334 max 137334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137334 Ave neighs/atom = 1183.91 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549826 -13.806701 -13.806701 -9.0851694 -0.59112135 -0.22980346 -26.434583 -13.806701 0 1549900 -13.807132 -13.807132 -0.40460204 -0.49874938 -0.7909391 0.075882352 -13.807132 0 1550000 -13.807137 -13.807137 -0.040069164 -0.12706036 0.068276092 -0.06142322 -13.807137 0 1550100 -13.807137 -13.807137 0.048301523 -0.00015108798 0.1404951 0.0045605602 -13.807137 0 1550200 -13.807138 -13.807138 0.026671197 0.037302537 0.032382772 0.010328283 -13.807138 0 1550300 -13.807138 -13.807138 -0.0048760012 0.0013667984 -0.0027441296 -0.013250672 -13.807138 0 1550400 -13.807138 -13.807138 -0.01371623 -0.016142717 -0.028148747 0.0031427743 -13.807138 0 1550500 -13.807138 -13.807138 0.0026527883 0.0034004006 0.0026825757 0.0018753885 -13.807138 0 1550600 -13.807138 -13.807138 0.0012762758 0.0017180115 0.001367285 0.00074353082 -13.807138 0 1550700 -13.807138 -13.807138 0.0001379321 8.4166074e-05 0.0001268466 0.00020278361 -13.807138 0 1550800 -13.807138 -13.807138 8.2000365e-05 -1.5589095e-05 5.3183678e-05 0.00020840651 -13.807138 0 1550886 -13.807138 -13.807138 3.6761837e-08 2.3199906e-06 1.1919514e-06 -3.4016564e-06 -13.807138 0 Loop time of 15.807 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8067007219 -13.8071379082 -13.8071379082 Force two-norm initial, final = 0.0873465 5.92586e-08 Force max component initial, final = 0.085513 1.39976e-08 Final line search alpha, max atom move = 0.5 6.99881e-09 Iterations, force evaluations = 1060 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.427 | 15.427 | 15.427 | 0.0 | 97.60 Neigh | 0.047848 | 0.047848 | 0.047848 | 0.0 | 0.30 Comm | 0.087168 | 0.087168 | 0.087168 | 0.0 | 0.55 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.01 Other | | 0.2437 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137326 ave 137326 max 137326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137326 Ave neighs/atom = 1183.84 Neighbor list builds = 26 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550886 -13.81047 -13.81047 -5.1326273 -1.8477525 1.0740924 -14.624222 -13.81047 0 1550900 -13.810576 -13.810576 -0.38128765 -1.9304072 1.6489455 -0.86240128 -13.810576 0 1551000 -13.810597 -13.810597 -0.072265097 -0.49010127 0.031656922 0.24164906 -13.810597 0 1551100 -13.810599 -13.810599 -0.11545731 -0.3092103 -0.092995027 0.055833399 -13.810599 0 1551200 -13.8106 -13.8106 -0.096780705 -0.089372317 -0.29356082 0.092591016 -13.8106 0 1551300 -13.8106 -13.8106 0.10742804 0.11667281 0.12717122 0.078440079 -13.8106 0 1551400 -13.8106 -13.8106 0.011851256 0.010980252 0.012795685 0.011777829 -13.8106 0 1551500 -13.8106 -13.8106 2.0653335e-05 8.2232183e-06 3.1881858e-05 2.1854929e-05 -13.8106 0 1551600 -13.8106 -13.8106 1.407947e-06 -1.2213554e-06 3.2195688e-06 2.2256275e-06 -13.8106 0 1551612 -13.8106 -13.8106 -5.6041165e-09 4.1216954e-08 -3.7306146e-08 -2.0723157e-08 -13.8106 0 Loop time of 10.8483 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.8104698509 -13.8106002362 -13.8106002362 Force two-norm initial, final = 0.048805 1.39735e-09 Force max component initial, final = 0.0472925 3.31545e-10 Final line search alpha, max atom move = 0.5 1.65773e-10 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.588 | 10.588 | 10.588 | 0.0 | 97.60 Neigh | 0.032754 | 0.032754 | 0.032754 | 0.0 | 0.30 Comm | 0.059438 | 0.059438 | 0.059438 | 0.0 | 0.55 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.01 Other | | 0.1671 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137310 ave 137310 max 137310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137310 Ave neighs/atom = 1183.71 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 : 1551612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551612 -13.810517 -13.810517 0.030196616 -3.0540302 2.6333679 0.51125212 -13.810517 0 1551700 -13.810518 -13.810518 0.0068150473 -0.0007777738 0.0027746024 0.018448313 -13.810518 0 1551800 -13.810518 -13.810518 0.0041534608 0.0044891396 0.009630499 -0.0016592563 -13.810518 0 1551900 -13.810518 -13.810518 4.8321203e-06 8.2543865e-06 -3.2606788e-06 9.5026533e-06 -13.810518 0 1552000 -13.810518 -13.810518 -2.858149e-07 -4.2686368e-07 -4.3669192e-07 6.1109112e-09 -13.810518 0 1552100 -13.810518 -13.810518 -2.2076285e-07 -1.6607772e-07 -5.3174737e-07 3.5536536e-08 -13.810518 0 1552200 -13.810518 -13.810518 -1.8895521e-07 -1.708377e-07 -4.3971404e-07 4.368612e-08 -13.810518 0 1552300 -13.810518 -13.810518 -1.2167351e-07 -2.865521e-07 -2.0565773e-07 1.2718929e-07 -13.810518 0 1552325 -13.810518 -13.810518 1.4600507e-07 2.4476404e-07 1.4994675e-08 1.7825651e-07 -13.810518 0 Loop time of 10.6125 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8105173773 -13.8105181565 -13.8105181565 Force two-norm initial, final = 0.0131476 9.88569e-10 Force max component initial, final = 0.00987455 7.91449e-10 Final line search alpha, max atom move = 1 7.91449e-10 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.39 | 10.39 | 10.39 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056915 | 0.056915 | 0.056915 | 0.0 | 0.54 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.00 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.01 Other | | 0.1644 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137310 ave 137310 max 137310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137310 Ave neighs/atom = 1183.71 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552325 -13.807009 -13.807009 5.2490405 -3.9289715 4.0673385 15.608754 -13.807009 0 1552400 -13.807144 -13.807144 -0.067568699 -0.2035123 0.2110556 -0.2102494 -13.807144 0 1552500 -13.807145 -13.807145 -0.012849609 -0.16131153 -0.056410732 0.17917344 -13.807145 0 1552600 -13.807145 -13.807145 0.14308653 0.24808368 0.095839052 0.085336854 -13.807145 0 1552700 -13.807146 -13.807146 0.089327324 0.47768874 -0.056045669 -0.1536611 -13.807146 0 1552800 -13.807146 -13.807146 0.00026121747 0.0013790605 -0.00031417168 -0.0002812364 -13.807146 0 1552900 -13.807146 -13.807146 0.00057106192 0.0023709334 0.0013995894 -0.002057337 -13.807146 0 1553000 -13.807146 -13.807146 3.9428594e-06 -1.0147228e-05 1.7751049e-05 4.2247568e-06 -13.807146 0 1553031 -13.807146 -13.807146 1.0121232e-09 3.6059578e-10 6.0409387e-09 -3.3651648e-09 -13.807146 0 Loop time of 10.5349 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8070089256 -13.8071459115 -13.8071459115 Force two-norm initial, final = 0.0547113 4.60576e-09 Force max component initial, final = 0.0504676 9.83693e-10 Final line search alpha, max atom move = 0.5 4.91847e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.286 | 10.286 | 10.286 | 0.0 | 97.64 Neigh | 0.025448 | 0.025448 | 0.025448 | 0.0 | 0.24 Comm | 0.058339 | 0.058339 | 0.058339 | 0.0 | 0.55 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.00 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.01 Other | | 0.1643 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137270 ave 137270 max 137270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137270 Ave neighs/atom = 1183.36 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 : 1553031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553031 -13.801094 -13.801094 9.1625292 -4.4901823 4.9282531 27.049517 -13.801094 0 1553100 -13.801467 -13.801467 0.1960671 -0.27325387 0.53446323 0.32699193 -13.801467 0 1553200 -13.801476 -13.801476 0.26119321 0.11624985 0.13664672 0.53068306 -13.801476 0 1553300 -13.801479 -13.801479 0.17673395 0.63239483 0.025352405 -0.12754539 -13.801479 0 1553400 -13.801482 -13.801482 0.14292245 0.10131707 0.11611467 0.21133561 -13.801482 0 1553500 -13.801482 -13.801482 0.065721902 0.083271991 0.065862453 0.048031261 -13.801482 0 1553600 -13.801482 -13.801482 0.065118042 0.063552454 0.05522829 0.07657338 -13.801482 0 1553700 -13.801482 -13.801482 0.020438174 0.027388871 0.023314016 0.010611635 -13.801482 0 1553800 -13.801482 -13.801482 -0.00043395559 -0.0082744494 -0.0018996031 0.0088721857 -13.801482 0 1553900 -13.801482 -13.801482 -9.7033882e-05 -0.00022759185 0.00072904382 -0.00079255362 -13.801482 0 1554000 -13.801482 -13.801482 -0.0020194952 -0.003116526 -0.0015617859 -0.0013801735 -13.801482 0 1554030 -13.801482 -13.801482 -0.00018241453 0.00059127638 -0.0014776544 0.00033913446 -13.801482 0 Loop time of 14.9346 on 1 procs for 999 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8010936952 -13.8014822514 -13.8014822514 Force two-norm initial, final = 0.0919152 5.48137e-06 Force max component initial, final = 0.0874734 4.7794e-06 Final line search alpha, max atom move = 1 4.7794e-06 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.589 | 14.589 | 14.589 | 0.0 | 97.68 Neigh | 0.029494 | 0.029494 | 0.029494 | 0.0 | 0.20 Comm | 0.082139 | 0.082139 | 0.082139 | 0.0 | 0.55 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.00 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.01 Other | | 0.2328 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137342 ave 137342 max 137342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137342 Ave neighs/atom = 1183.98 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 : 1554030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554030 -13.794147 -13.794147 11.228629 -4.7016036 5.1798948 33.207594 -13.794147 0 1554100 -13.79469 -13.79469 -0.09079843 -2.2694657 2.0336831 -0.03661269 -13.79469 0 1554200 -13.794709 -13.794709 -0.25758712 -0.47047041 -0.7358153 0.43352435 -13.794709 0 1554300 -13.79471 -13.79471 0.044973426 0.032485159 -0.02788721 0.13032233 -13.79471 0 1554400 -13.794711 -13.794711 0.00046476916 0.011439327 0.00013870133 -0.010183721 -13.794711 0 1554500 -13.794711 -13.794711 0.030220173 0.019836494 0.043882723 0.026941303 -13.794711 0 1554600 -13.794711 -13.794711 0.01272013 0.010417283 0.01645207 0.011291037 -13.794711 0 1554700 -13.794711 -13.794711 0.0091466993 0.011334733 0.0067907434 0.0093146217 -13.794711 0 1554800 -13.794711 -13.794711 0.0013001866 -0.0052342653 0.0013490885 0.0077857366 -13.794711 0 1554900 -13.794711 -13.794711 0.00089035717 -0.00054779185 0.0008714819 0.0023473815 -13.794711 0 1555000 -13.794711 -13.794711 0.0006004108 0.00033359834 0.00057107938 0.00089655468 -13.794711 0 1555093 -13.794711 -13.794711 3.3060826e-05 3.1769849e-05 3.7082862e-05 3.0329768e-05 -13.794711 0 Loop time of 15.9282 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7941468155 -13.7947106585 -13.7947106585 Force two-norm initial, final = 0.111992 7.47982e-07 Force max component initial, final = 0.107418 1.63246e-07 Final line search alpha, max atom move = 0.5 8.16231e-08 Iterations, force evaluations = 1063 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.522 | 15.522 | 15.522 | 0.0 | 97.45 Neigh | 0.067785 | 0.067785 | 0.067785 | 0.0 | 0.43 Comm | 0.089708 | 0.089708 | 0.089708 | 0.0 | 0.56 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.00 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.01 Other | | 0.2477 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137235 ave 137235 max 137235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137235 Ave neighs/atom = 1183.06 Neighbor list builds = 37 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555093 -13.799453 -13.799453 -7.4691486 -1.4983001 0.64801009 -21.557156 -13.799453 0 1555100 -13.79964 -13.79964 -0.81250422 -1.3022257 -1.3719863 0.23669931 -13.79964 0 1555200 -13.799723 -13.799723 -0.30603367 -0.33141196 -0.06627928 -0.52040976 -13.799723 0 1555300 -13.799726 -13.799726 -0.084915488 -0.13954928 -0.14847724 0.033280055 -13.799726 0 1555400 -13.799727 -13.799727 -0.26807794 -0.40065887 -0.34131182 -0.062263129 -13.799727 0 1555500 -13.79973 -13.79973 -0.095829871 -0.077395158 0.00096299707 -0.21105745 -13.79973 0 1555600 -13.79973 -13.79973 -0.00014591631 0.0018247412 -0.0019380671 -0.00032442305 -13.79973 0 1555613 -13.79973 -13.79973 0.00072690119 0.0014224555 -0.0004133732 0.0011716213 -13.79973 0 Loop time of 7.83177 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7994528415 -13.7997303377 -13.7997303377 Force two-norm initial, final = 0.0713932 8.01152e-06 Force max component initial, final = 0.069757 4.60171e-06 Final line search alpha, max atom move = 1 4.60171e-06 Iterations, force evaluations = 520 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.606 | 7.606 | 7.606 | 0.0 | 97.12 Neigh | 0.058548 | 0.058548 | 0.058548 | 0.0 | 0.75 Comm | 0.045143 | 0.045143 | 0.045143 | 0.0 | 0.58 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.01 Other | | 0.1214 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137331 ave 137331 max 137331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137331 Ave neighs/atom = 1183.89 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 : 1555613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555613 -13.79256 -13.79256 11.005251 -5.213038 5.7713277 32.457462 -13.79256 0 1555700 -13.793095 -13.793095 0.010851424 -0.64009036 -0.11220312 0.78484776 -13.793095 0 1555800 -13.793098 -13.793098 -0.092039162 -0.13742602 -0.10689988 -0.031791591 -13.793098 0 1555900 -13.793098 -13.793098 0.045256113 0.015952881 0.056736546 0.063078914 -13.793098 0 1556000 -13.793098 -13.793098 -0.0038849669 -0.03395533 -0.014313703 0.036614132 -13.793098 0 1556100 -13.793098 -13.793098 -0.0081724121 -0.0066068179 -0.035458668 0.01754825 -13.793098 0 1556200 -13.793098 -13.793098 -0.0036237574 0.0003521994 -0.028483562 0.017260091 -13.793098 0 1556300 -13.793098 -13.793098 -0.0029905944 -0.015751735 -0.00693577 0.013715722 -13.793098 0 1556400 -13.793098 -13.793098 0.0019521248 0.0011562333 0.0015756336 0.0031245074 -13.793098 0 1556500 -13.793098 -13.793098 6.7215804e-05 1.6187589e-05 9.6333462e-05 8.9126361e-05 -13.793098 0 1556600 -13.793098 -13.793098 6.3849769e-06 4.4968637e-06 9.9920677e-06 4.6659994e-06 -13.793098 0 1556700 -13.793098 -13.793098 -5.5856286e-07 5.2175974e-07 -7.8139736e-07 -1.4160509e-06 -13.793098 0 1556800 -13.793098 -13.793098 -4.0843927e-07 -1.7861655e-07 1.6014879e-07 -1.2068501e-06 -13.793098 0 1556837 -13.793098 -13.793098 3.791492e-07 4.425697e-07 6.3749851e-07 5.7379403e-08 -13.793098 0 Loop time of 18.7603 on 1 procs for 1224 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7925597711 -13.7930982285 -13.7930982285 Force two-norm initial, final = 0.110125 2.53652e-09 Force max component initial, final = 0.105001 2.0629e-09 Final line search alpha, max atom move = 1 2.0629e-09 Iterations, force evaluations = 1224 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.329 | 18.329 | 18.329 | 0.0 | 97.70 Neigh | 0.044137 | 0.044137 | 0.044137 | 0.0 | 0.24 Comm | 0.10089 | 0.10089 | 0.10089 | 0.0 | 0.54 Output | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.00 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.01 Other | | 0.2849 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137187 ave 137187 max 137187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137187 Ave neighs/atom = 1182.65 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 : 1556837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556837 -13.786255 -13.786255 10.645076 -4.7200126 5.1327889 31.522452 -13.786255 0 1556900 -13.786739 -13.786739 -0.047035307 -0.94100388 -0.49985713 1.2997551 -13.786739 0 1557000 -13.786754 -13.786754 -0.0091092083 0.015334865 0.030869402 -0.073531891 -13.786754 0 1557100 -13.786754 -13.786754 -0.0031704491 0.01072257 -0.001444592 -0.018789326 -13.786754 0 1557200 -13.786754 -13.786754 -0.0051372644 0.017062073 0.020642318 -0.053116185 -13.786754 0 1557300 -13.786754 -13.786754 0.015763081 0.019769239 0.032523852 -0.0050038475 -13.786754 0 1557400 -13.786754 -13.786754 0.021253296 0.01999058 0.020911207 0.022858101 -13.786754 0 1557500 -13.786754 -13.786754 0.0010677173 0.00050287117 -0.00031896907 0.0030192497 -13.786754 0 1557544 -13.786754 -13.786754 0.00017884973 0.00017869323 0.00017737303 0.00018048292 -13.786754 0 Loop time of 10.8318 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7862548662 -13.7867544755 -13.7867544755 Force two-norm initial, final = 0.106528 1.18102e-06 Force max component initial, final = 0.102012 5.8405e-07 Final line search alpha, max atom move = 0.5 2.92025e-07 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.557 | 10.557 | 10.557 | 0.0 | 97.46 Neigh | 0.052619 | 0.052619 | 0.052619 | 0.0 | 0.49 Comm | 0.059333 | 0.059333 | 0.059333 | 0.0 | 0.55 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.00 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.01 Other | | 0.162 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137179 ave 137179 max 137179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137179 Ave neighs/atom = 1182.58 Neighbor list builds = 29 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 : 1557544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557544 -13.78074 -13.78074 9.458284 -4.0954707 4.3197566 28.150566 -13.78074 0 1557600 -13.781119 -13.781119 0.10561614 0.10081478 0.11791714 0.098116508 -13.781119 0 1557700 -13.781136 -13.781136 -0.039866213 0.017946819 -0.087673662 -0.049871797 -13.781136 0 1557800 -13.781136 -13.781136 0.0075049624 0.0078904478 0.039745356 -0.025120916 -13.781136 0 1557900 -13.781136 -13.781136 0.047945972 0.076045854 0.045131215 0.022660848 -13.781136 0 1558000 -13.781136 -13.781136 0.021650265 0.047630533 0.023207697 -0.0058874354 -13.781136 0 1558100 -13.781136 -13.781136 0.0035203473 0.012918063 0.0043253182 -0.0066823396 -13.781136 0 1558200 -13.781136 -13.781136 0.00065410453 0.012840267 0.0016795703 -0.012557523 -13.781136 0 1558300 -13.781136 -13.781136 -0.00015985269 -4.5227597e-05 -0.00024831609 -0.00018601437 -13.781136 0 1558333 -13.781136 -13.781136 0.0014029535 0.00053649932 0.0028459278 0.00082643348 -13.781136 0 Loop time of 11.7784 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 = -13.7807395063 -13.7811364615 -13.7811364615 Force two-norm initial, final = 0.0949468 9.761e-06 Force max component initial, final = 0.0911323 9.21572e-06 Final line search alpha, max atom move = 1 9.21572e-06 Iterations, force evaluations = 789 1575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.483 | 11.483 | 11.483 | 0.0 | 97.49 Neigh | 0.047106 | 0.047106 | 0.047106 | 0.0 | 0.40 Comm | 0.06561 | 0.06561 | 0.06561 | 0.0 | 0.56 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.01 Other | | 0.1815 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137155 ave 137155 max 137155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137155 Ave neighs/atom = 1182.37 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 : 1558333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558333 -13.776198 -13.776198 7.8219695 -3.3634898 3.4444061 23.384992 -13.776198 0 1558400 -13.776468 -13.776468 0.56389954 0.31438979 1.2007645 0.17654428 -13.776468 0 1558500 -13.776475 -13.776475 0.0060918824 0.01302476 0.0082352761 -0.0029843885 -13.776475 0 1558600 -13.776475 -13.776475 -0.0044172349 -0.0037757138 -0.0018968824 -0.0075791085 -13.776475 0 1558700 -13.776475 -13.776475 0.001176047 0.0041369054 0.0030249731 -0.0036337377 -13.776475 0 1558800 -13.776475 -13.776475 0.0021754821 0.0016638661 0.0015177661 0.0033448142 -13.776475 0 1558900 -13.776475 -13.776475 -3.2470641e-05 -9.1995035e-05 -7.8899534e-05 7.3482647e-05 -13.776475 0 1559000 -13.776475 -13.776475 -2.6829821e-05 -1.9717768e-05 -1.5344109e-05 -4.5427585e-05 -13.776475 0 1559065 -13.776475 -13.776475 4.2282779e-07 1.5976388e-07 6.7600596e-07 4.3271353e-07 -13.776475 0 Loop time of 10.8927 on 1 procs for 732 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7761983062 -13.776474662 -13.776474662 Force two-norm initial, final = 0.0787965 3.34724e-09 Force max component initial, final = 0.0757289 2.18968e-09 Final line search alpha, max atom move = 1 2.18968e-09 Iterations, force evaluations = 732 1461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.619 | 10.619 | 10.619 | 0.0 | 97.48 Neigh | 0.044391 | 0.044391 | 0.044391 | 0.0 | 0.41 Comm | 0.060699 | 0.060699 | 0.060699 | 0.0 | 0.56 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.00 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.01 Other | | 0.1681 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137075 ave 137075 max 137075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137075 Ave neighs/atom = 1181.68 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 : 1559065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559065 -13.772712 -13.772712 5.9858914 -2.598045 2.5554683 18.000251 -13.772712 0 1559100 -13.772863 -13.772863 0.93147539 0.9845061 0.76680962 1.0431104 -13.772863 0 1559200 -13.772869 -13.772869 0.31584284 0.3353403 0.30686225 0.30532597 -13.772869 0 1559300 -13.772872 -13.772872 0.096558239 0.19916905 0.10318563 -0.012679962 -13.772872 0 1559400 -13.772874 -13.772874 0.23203711 0.30550348 0.2843096 0.10629826 -13.772874 0 1559500 -13.772877 -13.772877 -0.0093931868 0.0021355078 -0.010856595 -0.019458473 -13.772877 0 1559600 -13.772877 -13.772877 -0.0085401467 0.012207635 -0.031849146 -0.0059789293 -13.772877 0 1559700 -13.772878 -13.772878 -0.035523543 -0.030186107 -0.040795406 -0.035589115 -13.772878 0 1559800 -13.772878 -13.772878 0.0025773236 0.0094537596 0.004318572 -0.0060403607 -13.772878 0 1559900 -13.772878 -13.772878 0.00025374216 -0.0004831781 8.3354975e-05 0.0011610496 -13.772878 0 1560000 -13.772878 -13.772878 -6.9002382e-05 -3.3548296e-05 -6.269148e-05 -0.00011076737 -13.772878 0 1560100 -13.772878 -13.772878 2.1900008e-05 2.9814555e-05 2.5039885e-05 1.0845585e-05 -13.772878 0 1560122 -13.772878 -13.772878 -5.2723422e-09 -1.5506503e-07 1.8899849e-07 -4.9750485e-08 -13.772878 0 Loop time of 15.7503 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7727120638 -13.7728775206 -13.7728775206 Force two-norm initial, final = 0.0606188 2.19795e-08 Force max component initial, final = 0.0583072 3.60982e-09 Final line search alpha, max atom move = 0.5 1.80491e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.391 | 15.391 | 15.391 | 0.0 | 97.72 Neigh | 0.029247 | 0.029247 | 0.029247 | 0.0 | 0.19 Comm | 0.085774 | 0.085774 | 0.085774 | 0.0 | 0.54 Output | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.00 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.01 Other | | 0.2433 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137073 ave 137073 max 137073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137073 Ave neighs/atom = 1181.66 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 : 1560122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560122 -13.77031 -13.77031 4.1782835 -1.764634 1.7575664 12.541918 -13.77031 0 1560200 -13.770389 -13.770389 -0.58477088 0.02430619 -1.539383 -0.23923581 -13.770389 0 1560300 -13.77039 -13.77039 -0.027996576 -0.0063261194 -0.03426829 -0.043395318 -13.77039 0 1560400 -13.77039 -13.77039 -0.025697834 -0.040253164 0.011984839 -0.048825179 -13.77039 0 1560500 -13.77039 -13.77039 -0.0034132871 -0.11288878 0.04953882 0.053110102 -13.77039 0 1560600 -13.77039 -13.77039 -0.00030701474 0.00068854984 -0.0012763674 -0.00033322664 -13.77039 0 1560700 -13.77039 -13.77039 -0.00057584981 0.00017975795 -0.00029802452 -0.0016092829 -13.77039 0 1560800 -13.77039 -13.77039 -0.00016081476 -0.00159293 0.00057510199 0.00053538369 -13.77039 0 1560835 -13.77039 -13.77039 7.6765085e-05 -0.0001210853 0.00012986406 0.00022151649 -13.77039 0 Loop time of 10.6383 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7703098599 -13.7703897397 -13.7703897397 Force two-norm initial, final = 0.0421913 1.39871e-06 Force max component initial, final = 0.0406351 7.17695e-07 Final line search alpha, max atom move = 0.5 3.58847e-07 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.383 | 10.383 | 10.383 | 0.0 | 97.60 Neigh | 0.029498 | 0.029498 | 0.029498 | 0.0 | 0.28 Comm | 0.059388 | 0.059388 | 0.059388 | 0.0 | 0.56 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.01 Other | | 0.1656 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137029 ave 137029 max 137029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137029 Ave neighs/atom = 1181.28 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 : 1560835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560835 -13.769 -13.769 2.2680351 -0.95529613 0.9397812 6.8196202 -13.769 0 1560900 -13.769024 -13.769024 0.04279928 0.041377658 0.065969153 0.021051028 -13.769024 0 1561000 -13.769024 -13.769024 -0.0016409028 -0.0022084329 0.0027780591 -0.0054923347 -13.769024 0 1561100 -13.769024 -13.769024 -0.002650864 -0.0039905171 0.0025686591 -0.0065307342 -13.769024 0 1561200 -13.769024 -13.769024 9.4774022e-05 -1.4675423e-05 -2.9318435e-05 0.00032831592 -13.769024 0 1561300 -13.769024 -13.769024 3.4613329e-05 4.4042277e-05 5.7630244e-05 2.1674671e-06 -13.769024 0 1561400 -13.769024 -13.769024 8.9287456e-07 7.7984148e-07 4.9967361e-07 1.3991086e-06 -13.769024 0 1561500 -13.769024 -13.769024 -5.4207354e-09 -2.5632207e-08 -1.3662327e-08 2.3032327e-08 -13.769024 0 1561550 -13.769024 -13.769024 4.4353678e-09 2.4978876e-08 9.071888e-09 -2.0744661e-08 -13.769024 0 Loop time of 10.6353 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7690000062 -13.7690240724 -13.7690240724 Force two-norm initial, final = 0.0229352 1.09694e-10 Force max component initial, final = 0.0220985 8.09501e-11 Final line search alpha, max atom move = 1 8.09501e-11 Iterations, force evaluations = 715 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.391 | 10.391 | 10.391 | 0.0 | 97.70 Neigh | 0.018928 | 0.018928 | 0.018928 | 0.0 | 0.18 Comm | 0.058935 | 0.058935 | 0.058935 | 0.0 | 0.55 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.01 Other | | 0.1654 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137053 ave 137053 max 137053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137053 Ave neighs/atom = 1181.49 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 : 1561550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561550 -13.768782 -13.768782 0.37936718 -0.17750136 0.16098445 1.1546184 -13.768782 0 1561600 -13.768783 -13.768783 -0.017160577 -0.01177171 -0.015435191 -0.024274828 -13.768783 0 1561700 -13.768783 -13.768783 0.012543679 0.008272502 0.016297999 0.013060537 -13.768783 0 1561800 -13.768783 -13.768783 -0.0038993978 -0.0027727981 -0.0063291333 -0.002596262 -13.768783 0 1561854 -13.768783 -13.768783 0.00079287911 -0.00071099342 0.0013664841 0.0017231466 -13.768783 0 Loop time of 4.52566 on 1 procs for 304 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7687817828 -13.768782527 -13.768782527 Force two-norm initial, final = 0.00389669 7.72462e-06 Force max component initial, final = 0.00374178 5.58421e-06 Final line search alpha, max atom move = 1 5.58421e-06 Iterations, force evaluations = 304 607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4298 | 4.4298 | 4.4298 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024506 | 0.024506 | 0.024506 | 0.0 | 0.54 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.00 Modify | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.01 Other | | 0.07094 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137011 ave 137011 max 137011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137011 Ave neighs/atom = 1181.13 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561854 -13.769656 -13.769656 -1.3838146 0.68164565 -0.56888533 -4.2642041 -13.769656 0 1561900 -13.769665 -13.769665 0.29144994 0.4217829 0.36162253 0.090944391 -13.769665 0 1562000 -13.769666 -13.769666 0.0083351166 0.0045285952 -0.0026689429 0.023145697 -13.769666 0 1562100 -13.769666 -13.769666 -0.0051024187 -0.028948313 -0.034259621 0.047900678 -13.769666 0 1562200 -13.769666 -13.769666 -0.0040428531 -0.0079477653 -0.0043788205 0.00019802661 -13.769666 0 1562300 -13.769666 -13.769666 0.00024803862 0.00026860397 8.105724e-05 0.00039445465 -13.769666 0 1562380 -13.769666 -13.769666 0.0001062186 0.00014481946 9.3821521e-05 8.0014827e-05 -13.769666 0 Loop time of 7.84588 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 = -13.7696559101 -13.7696657124 -13.7696657124 Force two-norm initial, final = 0.0143747 7.32772e-07 Force max component initial, final = 0.0138192 4.69296e-07 Final line search alpha, max atom move = 1 4.69296e-07 Iterations, force evaluations = 526 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6767 | 7.6767 | 7.6767 | 0.0 | 97.84 Neigh | 0.003695 | 0.003695 | 0.003695 | 0.0 | 0.05 Comm | 0.042712 | 0.042712 | 0.042712 | 0.0 | 0.54 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.01 Other | | 0.1221 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137043 ave 137043 max 137043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137043 Ave neighs/atom = 1181.41 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562380 -13.771623 -13.771623 -3.1478921 1.3991374 -1.3110623 -9.5317514 -13.771623 0 1562400 -13.771666 -13.771666 -0.045906068 0.073940572 -0.18492769 -0.026731083 -13.771666 0 1562500 -13.771672 -13.771672 -0.030497761 0.55350852 -0.36158022 -0.28342159 -13.771672 0 1562600 -13.771672 -13.771672 0.14908574 0.10043705 0.15490209 0.19191809 -13.771672 0 1562700 -13.771673 -13.771673 -0.01284939 -0.089933552 0.056324019 -0.0049386372 -13.771673 0 1562800 -13.771673 -13.771673 -0.012103709 -0.018765993 -0.015624479 -0.0019206567 -13.771673 0 1562900 -13.771673 -13.771673 0.0014913683 0.001800073 0.001288313 0.0013857188 -13.771673 0 1563000 -13.771673 -13.771673 -6.3130792e-05 -6.305276e-05 -6.111186e-05 -6.5227755e-05 -13.771673 0 1563100 -13.771673 -13.771673 -1.4746582e-06 -1.6726873e-06 -1.0883645e-06 -1.6629227e-06 -13.771673 0 1563200 -13.771673 -13.771673 -4.9529043e-09 -2.1808413e-09 -1.4764484e-08 2.0866125e-09 -13.771673 0 1563300 -13.771673 -13.771673 2.5256396e-11 4.9502696e-11 3.2191054e-11 -5.9245636e-12 -13.771673 0 1563331 -13.771673 -13.771673 -2.1617954e-11 -5.5793862e-11 -2.5370907e-11 1.6310907e-11 -13.771673 0 Loop time of 14.1357 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 = -13.7716225599 -13.7716725814 -13.7716725814 Force two-norm initial, final = 0.0320903 2.7202e-13 Force max component initial, final = 0.0308884 1.80779e-13 Final line search alpha, max atom move = 1 1.80779e-13 Iterations, force evaluations = 951 1899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.828 | 13.828 | 13.828 | 0.0 | 97.82 Neigh | 0.011081 | 0.011081 | 0.011081 | 0.0 | 0.08 Comm | 0.075931 | 0.075931 | 0.075931 | 0.0 | 0.54 Output | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.00 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.01 Other | | 0.2197 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137051 ave 137051 max 137051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137051 Ave neighs/atom = 1181.47 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 : 1563331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563331 -13.774678 -13.774678 -4.8198322 2.1016697 -2.0056982 -14.555468 -13.774678 0 1563400 -13.774794 -13.774794 -0.036671048 0.0062850111 -0.037271382 -0.079026775 -13.774794 0 1563500 -13.774797 -13.774797 -0.14866687 -0.11987618 -0.085905996 -0.24021844 -13.774797 0 1563600 -13.774797 -13.774797 0.017889391 0.043095804 0.040743051 -0.030170682 -13.774797 0 1563700 -13.774797 -13.774797 0.0067505941 0.013483347 -0.0028774935 0.0096459287 -13.774797 0 1563800 -13.774797 -13.774797 -0.0015157481 -0.022844689 0.0089783548 0.00931909 -13.774797 0 1563900 -13.774797 -13.774797 -0.00042344245 -0.00086225902 -0.00036705481 -4.1013535e-05 -13.774797 0 1563919 -13.774797 -13.774797 0.00037667874 0.00019003718 0.00063989943 0.0003000996 -13.774797 0 Loop time of 8.77057 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 = -13.7746777271 -13.7747966962 -13.7747966962 Force two-norm initial, final = 0.0489885 2.59234e-06 Force max component initial, final = 0.0471624 2.07304e-06 Final line search alpha, max atom move = 1 2.07304e-06 Iterations, force evaluations = 588 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5544 | 8.5544 | 8.5544 | 0.0 | 97.54 Neigh | 0.031606 | 0.031606 | 0.031606 | 0.0 | 0.36 Comm | 0.048692 | 0.048692 | 0.048692 | 0.0 | 0.56 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.01 Other | | 0.1351 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137109 ave 137109 max 137109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137109 Ave neighs/atom = 1181.97 Neighbor list builds = 17 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563919 -13.778798 -13.778798 -6.4023721 2.7394879 -2.7200017 -19.226603 -13.778798 0 1564000 -13.779007 -13.779007 -0.82383017 -0.63199353 -0.95315368 -0.88634329 -13.779007 0 1564100 -13.77901 -13.77901 0.022198014 0.026792097 0.021949706 0.017852238 -13.77901 0 1564200 -13.77901 -13.77901 0.0026695827 0.0026059427 -0.0025559343 0.0079587398 -13.77901 0 1564300 -13.77901 -13.77901 0.0058774043 0.012688136 0.0084136439 -0.003469567 -13.77901 0 1564400 -13.77901 -13.77901 0.0049227624 0.013994361 0.0054368253 -0.0046628993 -13.77901 0 1564500 -13.77901 -13.77901 0.00085312403 0.0018165585 0.0033762847 -0.0026334711 -13.77901 0 1564600 -13.77901 -13.77901 0.00014328932 0.00029723684 0.0010479857 -0.00091535459 -13.77901 0 1564631 -13.77901 -13.77901 3.0381599e-05 3.038578e-05 2.4792936e-05 3.596608e-05 -13.77901 0 Loop time of 10.6357 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7787983037 -13.7790099331 -13.7790099331 Force two-norm initial, final = 0.0647218 6.8188e-07 Force max component initial, final = 0.0622861 1.63184e-07 Final line search alpha, max atom move = 0.5 8.15921e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.363 | 10.363 | 10.363 | 0.0 | 97.44 Neigh | 0.047931 | 0.047931 | 0.047931 | 0.0 | 0.45 Comm | 0.059592 | 0.059592 | 0.059592 | 0.0 | 0.56 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.01 Other | | 0.1642 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137005 ave 137005 max 137005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137005 Ave neighs/atom = 1181.08 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 : 1564631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564631 -13.78392 -13.78392 -7.836938 3.3163926 -3.4400335 -23.387173 -13.78392 0 1564700 -13.784233 -13.784233 -0.038352931 -0.0057865139 -0.051070361 -0.058201919 -13.784233 0 1564800 -13.784238 -13.784238 0.031370482 0.034914228 0.030786827 0.02841039 -13.784238 0 1564900 -13.784238 -13.784238 -0.0030196513 -0.0019318361 -0.0016830278 -0.00544409 -13.784238 0 1564990 -13.784238 -13.784238 -6.0926869e-08 3.5261121e-07 5.176655e-07 -1.0530573e-06 -13.784238 0 Loop time of 5.3949 on 1 procs for 359 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7839195938 -13.7842380459 -13.7842380459 Force two-norm initial, final = 0.0787702 2.96904e-07 Force max component initial, final = 0.0757458 5.99187e-08 Final line search alpha, max atom move = 0.5 2.99594e-08 Iterations, force evaluations = 359 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2289 | 5.2289 | 5.2289 | 0.0 | 96.92 Neigh | 0.051735 | 0.051735 | 0.051735 | 0.0 | 0.96 Comm | 0.031523 | 0.031523 | 0.031523 | 0.0 | 0.58 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.01 Other | | 0.08228 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136981 ave 136981 max 136981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136981 Ave neighs/atom = 1180.87 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 : 1564990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564990 -13.789892 -13.789892 -8.9243638 3.8429158 -4.1266881 -26.489319 -13.789892 0 1565000 -13.790191 -13.790191 4.4136691 15.177171 11.973127 -13.909291 -13.790191 0 1565100 -13.790299 -13.790299 -0.036524533 -0.28101084 -0.38208082 0.55351806 -13.790299 0 1565200 -13.790305 -13.790305 -0.31968729 -0.08646885 -0.40995479 -0.46263823 -13.790305 0 1565300 -13.790307 -13.790307 0.20691933 0.30524811 -0.18042946 0.49593933 -13.790307 0 1565400 -13.790311 -13.790311 0.079071551 -0.12922357 0.25249854 0.11393968 -13.790311 0 1565500 -13.790311 -13.790311 -0.021372816 0.052092533 -0.054899545 -0.061311436 -13.790311 0 1565600 -13.790311 -13.790311 -0.011922224 0.0012185514 -0.041332564 0.0043473405 -13.790311 0 1565700 -13.790311 -13.790311 0.011236412 0.0063487188 0.0045487755 0.02281174 -13.790311 0 1565800 -13.790311 -13.790311 0.0064441625 0.0026940466 -0.011020143 0.027658584 -13.790311 0 1565900 -13.790311 -13.790311 -0.0002660757 -0.0017278295 -0.0023469338 0.0032765362 -13.790311 0 1566000 -13.790311 -13.790311 -0.00020513682 -0.00060170146 -0.00029621254 0.00028250353 -13.790311 0 1566100 -13.790311 -13.790311 -9.9152282e-05 -0.00015449083 2.4104171e-05 -0.00016707019 -13.790311 0 1566200 -13.790311 -13.790311 8.7191297e-05 -4.671269e-05 0.00014551514 0.00016277144 -13.790311 0 1566300 -13.790311 -13.790311 -3.2779061e-05 -5.6869315e-05 3.0081273e-05 -7.1549141e-05 -13.790311 0 1566398 -13.790311 -13.790311 2.6837609e-09 6.9956793e-08 -5.3272712e-08 -8.632798e-09 -13.790311 0 Loop time of 21.0931 on 1 procs for 1408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7898917564 -13.790310985 -13.790310985 Force two-norm initial, final = 0.0893743 1.08859e-08 Force max component initial, final = 0.085767 2.12443e-09 Final line search alpha, max atom move = 0.5 1.06222e-09 Iterations, force evaluations = 1408 2812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.589 | 20.589 | 20.589 | 0.0 | 97.61 Neigh | 0.056022 | 0.056022 | 0.056022 | 0.0 | 0.27 Comm | 0.11796 | 0.11796 | 0.11796 | 0.0 | 0.56 Output | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.00 Modify | 0.0013506 | 0.0013506 | 0.0013506 | 0.0 | 0.01 Other | | 0.328 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137013 ave 137013 max 137013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137013 Ave neighs/atom = 1181.15 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566398 -13.796409 -13.796409 -9.5396409 4.2656207 -4.7019737 -28.18257 -13.796409 0 1566400 -13.796433 -13.796433 -2.7892523 -3.8397677 -3.729041 -0.79894817 -13.796433 0 1566500 -13.796891 -13.796891 0.026070133 -0.13313412 0.095853951 0.11549057 -13.796891 0 1566600 -13.796892 -13.796892 -0.013456569 -0.063964166 0.0087752764 0.014819182 -13.796892 0 1566700 -13.796892 -13.796892 -0.041432868 -0.062266029 -0.023494621 -0.038537954 -13.796892 0 1566800 -13.796892 -13.796892 -0.0023307079 -0.0023555718 -0.0018529917 -0.0027835603 -13.796892 0 1566900 -13.796892 -13.796892 -7.3548823e-05 -0.00013518302 -2.615931e-05 -5.9304141e-05 -13.796892 0 1567000 -13.796892 -13.796892 -3.8963543e-05 -3.3513209e-06 -6.9176607e-05 -4.43627e-05 -13.796892 0 1567100 -13.796892 -13.796892 -6.5401563e-07 -7.8403213e-07 -5.2699829e-07 -6.5101648e-07 -13.796892 0 1567114 -13.796892 -13.796892 -1.0908442e-09 -5.8558417e-09 2.8595302e-08 -2.6011993e-08 -13.796892 0 Loop time of 10.6955 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7964089539 -13.7968917843 -13.7968917843 Force two-norm initial, final = 0.095321 1.70887e-09 Force max component initial, final = 0.0912184 3.71952e-10 Final line search alpha, max atom move = 0.5 1.85976e-10 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.415 | 10.415 | 10.415 | 0.0 | 97.38 Neigh | 0.052331 | 0.052331 | 0.052331 | 0.0 | 0.49 Comm | 0.060818 | 0.060818 | 0.060818 | 0.0 | 0.57 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.00 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.01 Other | | 0.166 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137109 ave 137109 max 137109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137109 Ave neighs/atom = 1181.97 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 : 1567114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567114 -13.802919 -13.802919 -9.2692144 4.6500907 -5.0674619 -27.390272 -13.802919 0 1567200 -13.803373 -13.803373 -0.40787538 -0.30649428 -1.415104 0.49797211 -13.803373 0 1567300 -13.803381 -13.803381 0.12892179 0.077990461 -0.25311127 0.56188618 -13.803381 0 1567400 -13.803382 -13.803382 0.079686799 0.22314609 -0.10362306 0.11953736 -13.803382 0 1567500 -13.803383 -13.803383 -0.050355843 -0.14113521 -0.053123115 0.043190801 -13.803383 0 1567600 -13.803383 -13.803383 0.0034821007 -0.0075354318 0.01582052 0.0021612138 -13.803383 0 1567700 -13.803383 -13.803383 0.0022050047 0.00099810722 0.0035335298 0.0020833771 -13.803383 0 1567800 -13.803383 -13.803383 0.00021854444 0.0001738896 0.00037235871 0.00010938503 -13.803383 0 1567900 -13.803383 -13.803383 -2.3537498e-05 -4.156385e-05 -1.8275497e-05 -1.0773146e-05 -13.803383 0 1568000 -13.803383 -13.803383 -2.6433975e-06 -1.3558074e-05 7.6156279e-06 -1.9877459e-06 -13.803383 0 1568100 -13.803383 -13.803383 -5.8763246e-08 -1.3116151e-07 6.2520054e-08 -1.0764828e-07 -13.803383 0 1568180 -13.803383 -13.803383 -1.0342148e-09 -1.2980723e-10 9.3538647e-10 -3.9082237e-09 -13.803383 0 Loop time of 15.9602 on 1 procs for 1066 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8029185602 -13.803383189 -13.803383189 Force two-norm initial, final = 0.0931704 2.25661e-11 Force max component initial, final = 0.0886224 1.26461e-11 Final line search alpha, max atom move = 1 1.26461e-11 Iterations, force evaluations = 1066 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.547 | 15.547 | 15.547 | 0.0 | 97.41 Neigh | 0.072419 | 0.072419 | 0.072419 | 0.0 | 0.45 Comm | 0.090122 | 0.090122 | 0.090122 | 0.0 | 0.56 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.00 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.01 Other | | 0.2494 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137222 ave 137222 max 137222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137222 Ave neighs/atom = 1182.95 Neighbor list builds = 39 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 : 1568180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568180 -13.808529 -13.808529 -7.8414812 4.7420857 -5.1601115 -23.106418 -13.808529 0 1568200 -13.808816 -13.808816 -0.38209567 1.6166385 0.69295303 -3.4558785 -13.808816 0 1568300 -13.808861 -13.808861 -0.46264114 -0.0069374967 -0.74911985 -0.63186607 -13.808861 0 1568400 -13.808861 -13.808861 -0.014046005 -0.0024336141 -0.038597338 -0.0011070613 -13.808861 0 1568500 -13.808861 -13.808861 -0.0059959406 -0.0068370985 -0.0081084193 -0.003042304 -13.808861 0 1568600 -13.808861 -13.808861 0.00010239638 9.1633225e-06 -0.00020860765 0.00050663347 -13.808861 0 1568700 -13.808861 -13.808861 3.1491869e-05 8.0200164e-05 -0.00010820465 0.00012248009 -13.808861 0 1568800 -13.808861 -13.808861 6.3433685e-05 8.6930093e-05 1.4492134e-05 8.8878829e-05 -13.808861 0 1568836 -13.808861 -13.808861 3.0024307e-06 7.3384179e-06 -1.6585998e-06 3.327474e-06 -13.808861 0 Loop time of 9.81437 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 = -13.808528687 -13.8088611862 -13.8088611862 Force two-norm initial, final = 0.0796221 7.70286e-08 Force max component initial, final = 0.0747365 2.3725e-08 Final line search alpha, max atom move = 1 2.3725e-08 Iterations, force evaluations = 656 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5522 | 9.5522 | 9.5522 | 0.0 | 97.33 Neigh | 0.052917 | 0.052917 | 0.052917 | 0.0 | 0.54 Comm | 0.05639 | 0.05639 | 0.05639 | 0.0 | 0.57 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.01 Other | | 0.152 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137262 ave 137262 max 137262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137262 Ave neighs/atom = 1183.29 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568836 -13.812027 -13.812027 -4.7971417 4.6706501 -4.8163445 -14.245731 -13.812027 0 1568900 -13.812151 -13.812151 1.2041761 0.51448755 1.6006755 1.4973651 -13.812151 0 1569000 -13.812152 -13.812152 -0.012023187 -0.0087883761 -0.020559604 -0.0067215807 -13.812152 0 1569100 -13.812152 -13.812152 0.0063323276 -0.030064364 0.0097895303 0.039271816 -13.812152 0 1569200 -13.812152 -13.812152 0.00068009591 0.00088591487 0.00057110693 0.00058326593 -13.812152 0 1569300 -13.812152 -13.812152 -0.00010886352 0.0001271916 0.00019491302 -0.00064869519 -13.812152 0 1569400 -13.812152 -13.812152 -1.2570566e-06 -1.1142688e-06 -8.9194079e-07 -1.7649601e-06 -13.812152 0 1569435 -13.812152 -13.812152 3.9979181e-09 6.3572348e-09 4.2278128e-09 1.4087068e-09 -13.812152 0 Loop time of 8.92381 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 = -13.8120271406 -13.8121521234 -13.8121521234 Force two-norm initial, final = 0.0518103 3.70058e-11 Force max component initial, final = 0.0460644 2.05499e-11 Final line search alpha, max atom move = 1 2.05499e-11 Iterations, force evaluations = 599 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7214 | 8.7214 | 8.7214 | 0.0 | 97.73 Neigh | 0.014631 | 0.014631 | 0.014631 | 0.0 | 0.16 Comm | 0.048882 | 0.048882 | 0.048882 | 0.0 | 0.55 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.00 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.01 Other | | 0.1381 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137310 ave 137310 max 137310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137310 Ave neighs/atom = 1183.71 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 : 1569435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569435 -13.812209 -13.812209 -0.019115732 4.2560752 -3.8039817 -0.50944069 -13.812209 0 1569500 -13.81221 -13.81221 -0.012487403 0.01277559 -0.020516178 -0.029721619 -13.81221 0 1569600 -13.81221 -13.81221 0.0018137168 0.0023704929 0.002006033 0.0010646244 -13.81221 0 1569700 -13.81221 -13.81221 0.00041420539 0.00065358169 -0.00062352029 0.0012125548 -13.81221 0 1569800 -13.81221 -13.81221 -1.2246197e-05 0.00012124726 5.4755355e-05 -0.0002127412 -13.81221 0 1569900 -13.81221 -13.81221 1.544034e-06 0.00018211477 -0.00024936078 7.1878108e-05 -13.81221 0 1570000 -13.81221 -13.81221 6.6804751e-07 3.089377e-05 3.4487493e-05 -6.337712e-05 -13.81221 0 1570049 -13.81221 -13.81221 -8.2098443e-06 4.4587071e-05 -2.2771247e-05 -4.6445357e-05 -13.81221 0 Loop time of 9.14002 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8122088091 -13.8122101856 -13.8122101856 Force two-norm initial, final = 0.0185314 2.37955e-07 Force max component initial, final = 0.01376 1.50161e-07 Final line search alpha, max atom move = 1 1.50161e-07 Iterations, force evaluations = 614 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9493 | 8.9493 | 8.9493 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048932 | 0.048932 | 0.048932 | 0.0 | 0.54 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.01 Other | | 0.141 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137390 ave 137390 max 137390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137390 Ave neighs/atom = 1184.4 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570049 -13.808548 -13.808548 5.5816892 3.3421595 -2.3480049 15.750913 -13.808548 0 1570100 -13.808683 -13.808683 -0.10241435 -0.036041994 -0.12840795 -0.1427931 -13.808683 0 1570200 -13.808688 -13.808688 -0.034763721 -0.064523628 -0.11247805 0.072710516 -13.808688 0 1570300 -13.808688 -13.808688 0.01150471 0.0054627721 -0.0006803431 0.0297317 -13.808688 0 1570400 -13.808688 -13.808688 -0.0064626499 -0.0073374397 -0.0055959374 -0.0064545726 -13.808688 0 1570500 -13.808688 -13.808688 0.00056072863 -0.0075433447 0.0076995105 0.00152602 -13.808688 0 1570600 -13.808688 -13.808688 0.00040665664 0.00034982048 0.00052319101 0.00034695843 -13.808688 0 1570700 -13.808688 -13.808688 -1.4727248e-06 -3.0771849e-05 -2.2489893e-05 4.8843568e-05 -13.808688 0 1570800 -13.808688 -13.808688 1.3458543e-07 -1.2865309e-07 2.1443268e-07 3.179767e-07 -13.808688 0 1570900 -13.808688 -13.808688 -3.3532895e-08 -6.5419386e-08 8.3080919e-10 -3.6010109e-08 -13.808688 0 1571000 -13.808688 -13.808688 1.2744925e-09 -9.8648116e-09 1.9165928e-08 -5.4776386e-09 -13.808688 0 1571100 -13.808688 -13.808688 -4.6103192e-10 -3.4652918e-10 -2.7597404e-10 -7.6059255e-10 -13.808688 0 1571116 -13.808688 -13.808688 1.2720216e-10 1.7245173e-10 7.735224e-11 1.3180251e-10 -13.808688 0 Loop time of 15.9077 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8085481525 -13.8086878145 -13.8086878145 Force two-norm initial, final = 0.0536955 9.55199e-13 Force max component initial, final = 0.0509232 5.57636e-13 Final line search alpha, max atom move = 1 5.57636e-13 Iterations, force evaluations = 1067 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.557 | 15.557 | 15.557 | 0.0 | 97.80 Neigh | 0.018288 | 0.018288 | 0.018288 | 0.0 | 0.11 Comm | 0.086009 | 0.086009 | 0.086009 | 0.0 | 0.54 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.00 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.01 Other | | 0.2448 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137374 ave 137374 max 137374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137374 Ave neighs/atom = 1184.26 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 : 1571116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571116 -13.80168 -13.80168 10.681558 2.013098 -0.79449476 30.826072 -13.80168 0 1571200 -13.802175 -13.802175 -0.43221145 -1.5321644 1.3920533 -1.1565233 -13.802175 0 1571300 -13.802181 -13.802181 -0.10767343 -0.087123733 -0.14093612 -0.094960446 -13.802181 0 1571400 -13.802182 -13.802182 0.014779061 -0.11304705 0.011999458 0.14538478 -13.802182 0 1571500 -13.802182 -13.802182 -0.011585516 -0.01186665 -0.0075289509 -0.015360948 -13.802182 0 1571600 -13.802182 -13.802182 -0.0028829655 9.2251166e-05 -0.0052441618 -0.0034969859 -13.802182 0 1571700 -13.802182 -13.802182 0.0003489663 -0.00076613951 0.0013169667 0.00049607173 -13.802182 0 1571800 -13.802182 -13.802182 4.5613626e-05 4.5425369e-05 5.8357279e-05 3.3058231e-05 -13.802182 0 1571900 -13.802182 -13.802182 -6.4908584e-07 3.537869e-07 5.9208708e-07 -2.8931315e-06 -13.802182 0 1572000 -13.802182 -13.802182 5.277339e-07 4.7338403e-07 4.6459045e-07 6.4522722e-07 -13.802182 0 1572100 -13.802182 -13.802182 -1.8303603e-07 -2.3998881e-07 -2.5450946e-07 -5.4609821e-08 -13.802182 0 1572200 -13.802182 -13.802182 2.8368718e-08 -1.264595e-09 2.6586641e-07 -1.7949566e-07 -13.802182 0 1572300 -13.802182 -13.802182 -1.6482783e-10 -2.0548017e-09 2.7625572e-09 -1.2022389e-09 -13.802182 0 1572381 -13.802182 -13.802182 2.463413e-11 1.3223474e-10 -7.0403215e-12 -5.1292029e-11 -13.802182 0 Loop time of 18.899 on 1 procs for 1265 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8016799126 -13.8021819332 -13.8021819332 Force two-norm initial, final = 0.102079 4.80923e-13 Force max component initial, final = 0.099679 4.27767e-13 Final line search alpha, max atom move = 1 4.27767e-13 Iterations, force evaluations = 1265 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.455 | 18.455 | 18.455 | 0.0 | 97.65 Neigh | 0.047481 | 0.047481 | 0.047481 | 0.0 | 0.25 Comm | 0.10341 | 0.10341 | 0.10341 | 0.0 | 0.55 Output | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.00 Modify | 0.001147 | 0.001147 | 0.001147 | 0.0 | 0.01 Other | | 0.292 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137310 ave 137310 max 137310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137310 Ave neighs/atom = 1183.71 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 : 1572381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572381 -13.793007 -13.793007 14.064272 0.53067681 0.461544 41.200594 -13.793007 0 1572400 -13.793766 -13.793766 -0.59927172 -0.94345779 -0.98584086 0.13148348 -13.793766 0 1572500 -13.793859 -13.793859 -0.1185349 0.056965883 -0.11429589 -0.29827471 -13.793859 0 1572600 -13.793862 -13.793862 -0.049108963 -0.14274689 -0.057741307 0.053161312 -13.793862 0 1572700 -13.793862 -13.793862 0.012023401 0.014610109 0.0025671071 0.018892988 -13.793862 0 1572800 -13.793862 -13.793862 -0.00015785976 -0.00024211023 -0.00032277199 9.1302928e-05 -13.793862 0 1572900 -13.793862 -13.793862 -7.9556281e-05 -0.00023143765 -0.00027353423 0.00026630303 -13.793862 0 1573000 -13.793862 -13.793862 -6.2887842e-06 -1.0334572e-05 -1.4103889e-05 5.5721083e-06 -13.793862 0 1573100 -13.793862 -13.793862 9.8634232e-07 3.0480214e-06 3.1578902e-06 -3.2468847e-06 -13.793862 0 1573200 -13.793862 -13.793862 2.9229944e-07 2.8936972e-07 2.6812634e-07 3.1940226e-07 -13.793862 0 1573236 -13.793862 -13.793862 2.1243038e-08 -1.3291614e-07 -3.6809499e-07 5.6474024e-07 -13.793862 0 Loop time of 12.8078 on 1 procs for 855 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7930072049 -13.7938616311 -13.7938616311 Force two-norm initial, final = 0.136118 2.23665e-09 Force max component initial, final = 0.13327 1.8266e-09 Final line search alpha, max atom move = 1 1.8266e-09 Iterations, force evaluations = 855 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.466 | 12.466 | 12.466 | 0.0 | 97.33 Neigh | 0.06887 | 0.06887 | 0.06887 | 0.0 | 0.54 Comm | 0.072743 | 0.072743 | 0.072743 | 0.0 | 0.57 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.01 Other | | 0.1991 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137238 ave 137238 max 137238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137238 Ave neighs/atom = 1183.09 Neighbor list builds = 37 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573236 -13.783865 -13.783865 15.456331 -0.82913286 1.1899798 46.008146 -13.783865 0 1573300 -13.784854 -13.784854 0.90770514 1.2631671 -0.15877533 1.6187237 -13.784854 0 1573400 -13.784882 -13.784882 0.50686794 0.83923236 0.25745641 0.42391505 -13.784882 0 1573500 -13.784885 -13.784885 0.43496631 0.59753487 0.32809402 0.37927005 -13.784885 0 1573600 -13.784891 -13.784891 0.024566555 -0.029617548 -0.045727284 0.1490445 -13.784891 0 1573700 -13.784892 -13.784892 0.066073948 -0.084343178 0.13634695 0.14621807 -13.784892 0 1573800 -13.784892 -13.784892 0.038507622 0.016905316 0.08528919 0.01332836 -13.784892 0 1573900 -13.784893 -13.784893 -0.033904834 -0.053456197 -0.007314604 -0.040943702 -13.784893 0 1574000 -13.784893 -13.784893 0.00072175519 -0.0030805619 0.0045047959 0.00074103153 -13.784893 0 1574100 -13.784893 -13.784893 0.00034145411 0.00063572294 -0.00073684072 0.0011254801 -13.784893 0 1574200 -13.784893 -13.784893 -0.00050601439 -0.00045779174 -0.00098977946 -7.0471957e-05 -13.784893 0 1574298 -13.784893 -13.784893 -1.3349998e-07 1.6667325e-05 -4.3364918e-07 -1.6634176e-05 -13.784893 0 Loop time of 15.9162 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.783865167 -13.7848927022 -13.7848927022 Force two-norm initial, final = 0.152034 1.0742e-07 Force max component initial, final = 0.148886 5.39704e-08 Final line search alpha, max atom move = 0.5 2.69852e-08 Iterations, force evaluations = 1062 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.508 | 15.508 | 15.508 | 0.0 | 97.44 Neigh | 0.068742 | 0.068742 | 0.068742 | 0.0 | 0.43 Comm | 0.089689 | 0.089689 | 0.089689 | 0.0 | 0.56 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.01 Other | | 0.2482 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137110 ave 137110 max 137110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137110 Ave neighs/atom = 1181.98 Neighbor list builds = 37 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 : 1574298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574298 -13.775115 -13.775115 15.239575 -1.9421951 1.5432699 46.117651 -13.775115 0 1574300 -13.775175 -13.775175 -0.42382792 2.0217228 2.088129 -5.3813356 -13.775175 0 1574400 -13.776119 -13.776119 0.053742806 0.44048152 -0.10539412 -0.17385899 -13.776119 0 1574500 -13.776125 -13.776125 -0.25177553 -0.009020841 -0.19096285 -0.55534291 -13.776125 0 1574600 -13.776126 -13.776126 0.069729014 0.088656177 -0.064312227 0.18484309 -13.776126 0 1574700 -13.776127 -13.776127 0.0065983398 -0.062877791 0.020566988 0.062105822 -13.776127 0 1574800 -13.776127 -13.776127 -0.00069939893 -0.0022547864 -0.00078608925 0.00094267883 -13.776127 0 1574900 -13.776127 -13.776127 -0.0081567491 -0.0046169788 -0.022262571 0.0024093027 -13.776127 0 1575000 -13.776127 -13.776127 -0.0015600816 -0.002794903 -0.0023469803 0.00046163862 -13.776127 0 1575100 -13.776127 -13.776127 0.0012445012 0.0023064821 0.0015042293 -7.7207837e-05 -13.776127 0 1575200 -13.776127 -13.776127 1.9889187e-05 8.9770766e-05 9.3666975e-05 -0.00012377018 -13.776127 0 1575300 -13.776127 -13.776127 -2.4069924e-05 -1.1131999e-05 2.5479833e-05 -8.6557605e-05 -13.776127 0 1575353 -13.776127 -13.776127 5.2390958e-07 9.2373253e-07 8.9590681e-07 -2.4791061e-07 -13.776127 0 Loop time of 15.7661 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7751145431 -13.7761268392 -13.7761268392 Force two-norm initial, final = 0.15253 5.37275e-09 Force max component initial, final = 0.149315 2.99261e-09 Final line search alpha, max atom move = 0.5 1.4963e-09 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.368 | 15.368 | 15.368 | 0.0 | 97.48 Neigh | 0.062482 | 0.062482 | 0.062482 | 0.0 | 0.40 Comm | 0.088627 | 0.088627 | 0.088627 | 0.0 | 0.56 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.00 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.01 Other | | 0.2452 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137028 ave 137028 max 137028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137028 Ave neighs/atom = 1181.28 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 : 1575353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575353 -13.767194 -13.767194 14.112421 -2.467053 1.6058502 43.198466 -13.767194 0 1575400 -13.76802 -13.76802 0.11681427 -0.11435724 0.081760398 0.38303966 -13.76802 0 1575500 -13.768074 -13.768074 0.0022720119 0.0046176786 -0.0046988815 0.0068972386 -13.768074 0 1575600 -13.768075 -13.768075 0.12631465 0.06572945 0.24559083 0.067623668 -13.768075 0 1575700 -13.768075 -13.768075 0.023121249 0.04597862 -0.00015366042 0.023538787 -13.768075 0 1575800 -13.768075 -13.768075 0.00016853444 -4.3378234e-05 5.2719571e-05 0.00049626198 -13.768075 0 1575900 -13.768075 -13.768075 7.0825282e-05 9.6809169e-05 -1.1361967e-05 0.00012702864 -13.768075 0 1576000 -13.768075 -13.768075 3.3512193e-05 3.464749e-05 3.5050708e-05 3.083838e-05 -13.768075 0 1576059 -13.768075 -13.768075 -3.7495579e-07 -3.5461899e-07 -4.2238922e-07 -3.4785917e-07 -13.768075 0 Loop time of 10.583 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7671943679 -13.7680747211 -13.7680747211 Force two-norm initial, final = 0.142991 5.24023e-09 Force max component initial, final = 0.139934 1.36884e-09 Final line search alpha, max atom move = 0.5 6.84421e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.283 | 10.283 | 10.283 | 0.0 | 97.17 Neigh | 0.074026 | 0.074026 | 0.074026 | 0.0 | 0.70 Comm | 0.06091 | 0.06091 | 0.06091 | 0.0 | 0.58 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.01 Other | | 0.1641 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137020 ave 137020 max 137020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137020 Ave neighs/atom = 1181.21 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 : 1576059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576059 -13.760298 -13.760298 12.459623 -2.6998812 1.5286506 38.5501 -13.760298 0 1576100 -13.760963 -13.760963 0.15028304 0.38204778 0.022559109 0.046242236 -13.760963 0 1576200 -13.760996 -13.760996 -0.080900009 -0.065101548 -0.15644426 -0.021154223 -13.760996 0 1576300 -13.760996 -13.760996 -0.07768598 -0.094935658 -0.075889131 -0.06223315 -13.760996 0 1576400 -13.760996 -13.760996 -0.026557703 -0.027228184 -0.017656793 -0.034788134 -13.760996 0 1576500 -13.760997 -13.760997 -0.011901082 -0.019180354 -0.0048484599 -0.011674432 -13.760997 0 1576600 -13.760997 -13.760997 0.0042668061 0.022287918 -0.0072451361 -0.002242364 -13.760997 0 1576700 -13.760997 -13.760997 0.00079554552 -0.0013813556 0.0025654545 0.0012025377 -13.760997 0 1576766 -13.760997 -13.760997 0.00014325306 0.00010517323 0.00017236491 0.00015222104 -13.760997 0 Loop time of 10.5688 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7602975532 -13.7609967148 -13.7609967148 Force two-norm initial, final = 0.127713 2.40343e-06 Force max component initial, final = 0.124937 5.58837e-07 Final line search alpha, max atom move = 0.5 2.79419e-07 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.295 | 10.295 | 10.295 | 0.0 | 97.41 Neigh | 0.048065 | 0.048065 | 0.048065 | 0.0 | 0.45 Comm | 0.059622 | 0.059622 | 0.059622 | 0.0 | 0.56 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.01 Other | | 0.1648 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136933 ave 136933 max 136933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136933 Ave neighs/atom = 1180.46 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 : 1576766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576766 -13.754485 -13.754485 10.549551 -2.657843 1.3275615 32.978936 -13.754485 0 1576800 -13.754952 -13.754952 1.946096 1.4566425 1.5908738 2.7907716 -13.754952 0 1576900 -13.754999 -13.754999 -0.0054182227 -0.018438498 -0.013251793 0.015435622 -13.754999 0 1577000 -13.754999 -13.754999 0.010987509 0.011890757 0.0552367 -0.034164928 -13.754999 0 1577100 -13.754999 -13.754999 0.026347753 0.056955249 0.010578473 0.011509538 -13.754999 0 1577200 -13.754999 -13.754999 -0.013026204 -0.0076883099 -0.01508177 -0.016308531 -13.754999 0 1577300 -13.754999 -13.754999 -0.00045187695 0.00025618859 -0.0027000766 0.0010882571 -13.754999 0 1577339 -13.754999 -13.754999 0.00052569134 -0.00025588988 0.00090730407 0.00092565982 -13.754999 0 Loop time of 8.55922 on 1 procs for 573 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7544846616 -13.7549990263 -13.7549990263 Force two-norm initial, final = 0.109345 4.34226e-06 Force max component initial, final = 0.106929 3.00127e-06 Final line search alpha, max atom move = 1 3.00127e-06 Iterations, force evaluations = 573 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3229 | 8.3229 | 8.3229 | 0.0 | 97.24 Neigh | 0.055247 | 0.055247 | 0.055247 | 0.0 | 0.65 Comm | 0.048482 | 0.048482 | 0.048482 | 0.0 | 0.57 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.01 Other | | 0.1319 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136925 ave 136925 max 136925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136925 Ave neighs/atom = 1180.39 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 : 1577339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577339 -13.749755 -13.749755 8.6072394 -2.4032657 1.113903 27.111081 -13.749755 0 1577400 -13.750099 -13.750099 -0.10274362 0.03218964 -0.27286917 -0.067551319 -13.750099 0 1577500 -13.750104 -13.750104 0.11205152 0.18607863 0.070653974 0.079421951 -13.750104 0 1577600 -13.750105 -13.750105 -0.056964249 -0.048779938 -0.051700362 -0.070412447 -13.750105 0 1577700 -13.750105 -13.750105 0.00013936016 0.0053274669 0.004007217 -0.0089166034 -13.750105 0 1577800 -13.750105 -13.750105 0.0063389198 0.0066876437 0.0064728067 0.0058563091 -13.750105 0 1577900 -13.750105 -13.750105 0.00073268413 0.00098915757 0.00024427032 0.00096462451 -13.750105 0 1578000 -13.750105 -13.750105 0.00017552657 0.00020646147 0.00023832719 8.1791043e-05 -13.750105 0 1578051 -13.750105 -13.750105 6.4633847e-06 7.0536106e-06 5.7727067e-06 6.5638368e-06 -13.750105 0 Loop time of 10.6094 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7497552043 -13.7501048185 -13.7501048185 Force two-norm initial, final = 0.0899493 9.30116e-08 Force max component initial, final = 0.0879375 2.28875e-08 Final line search alpha, max atom move = 0.5 1.14437e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.349 | 10.349 | 10.349 | 0.0 | 97.55 Neigh | 0.036976 | 0.036976 | 0.036976 | 0.0 | 0.35 Comm | 0.058995 | 0.058995 | 0.058995 | 0.0 | 0.56 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.01 Other | | 0.1634 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136877 ave 136877 max 136877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136877 Ave neighs/atom = 1179.97 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 : 1578051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578051 -13.746084 -13.746084 6.6725453 -1.9835974 0.87698039 21.124253 -13.746084 0 1578100 -13.746288 -13.746288 0.53604752 -0.30656571 0.055885887 1.8588224 -13.746288 0 1578200 -13.746298 -13.746298 0.038873401 0.18070294 -0.0035728681 -0.060509867 -13.746298 0 1578300 -13.746298 -13.746298 -0.057762837 -0.016019572 0.01974495 -0.17701389 -13.746298 0 1578400 -13.746298 -13.746298 -0.13539096 -0.092972154 -0.16016395 -0.15303679 -13.746298 0 1578500 -13.746299 -13.746299 0.001410203 0.0031776647 0.0031767331 -0.0021237889 -13.746299 0 1578600 -13.746299 -13.746299 -6.6338519e-05 -0.00032356615 -4.8886899e-05 0.00017343749 -13.746299 0 1578700 -13.746299 -13.746299 4.7356576e-05 0.00012209553 0.00010068894 -8.0714741e-05 -13.746299 0 1578767 -13.746299 -13.746299 -2.3551698e-07 2.9968645e-06 -3.0806934e-06 -6.2272203e-07 -13.746299 0 Loop time of 10.6224 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7460837805 -13.7462986485 -13.7462986485 Force two-norm initial, final = 0.0701226 8.03816e-08 Force max component initial, final = 0.0685411 2.04467e-08 Final line search alpha, max atom move = 0.5 1.02234e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.377 | 10.377 | 10.377 | 0.0 | 97.69 Neigh | 0.021792 | 0.021792 | 0.021792 | 0.0 | 0.21 Comm | 0.058188 | 0.058188 | 0.058188 | 0.0 | 0.55 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.01 Other | | 0.164 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136773 ave 136773 max 136773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136773 Ave neighs/atom = 1179.08 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 : 1578767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578767 -13.743438 -13.743438 4.7547684 -1.5282752 0.61068037 15.1819 -13.743438 0 1578800 -13.743544 -13.743544 -0.099883375 0.52903956 -1.4679817 0.63929198 -13.743544 0 1578900 -13.74355 -13.74355 -0.32330484 -0.3631898 -0.56872809 -0.03799664 -13.74355 0 1579000 -13.743551 -13.743551 -0.063120134 -0.1162526 -0.13676873 0.063660927 -13.743551 0 1579100 -13.743551 -13.743551 -0.0064061483 -0.0010923805 -0.014073669 -0.0040523957 -13.743551 0 1579200 -13.743551 -13.743551 -0.0031894391 0.0097648876 -0.0046055483 -0.014727657 -13.743551 0 1579300 -13.743551 -13.743551 -0.0076857752 -0.0040523577 -0.016513512 -0.0024914555 -13.743551 0 1579400 -13.743551 -13.743551 0.0067039092 -0.00056017591 0.0061708005 0.014501103 -13.743551 0 1579473 -13.743551 -13.743551 -6.3908611e-06 -1.2090008e-05 -4.8332128e-06 -2.2493628e-06 -13.743551 0 Loop time of 10.5158 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7434380505 -13.7435510243 -13.7435510243 Force two-norm initial, final = 0.0504325 1.58552e-06 Force max component initial, final = 0.0492731 3.56921e-07 Final line search alpha, max atom move = 0.5 1.7846e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.278 | 10.278 | 10.278 | 0.0 | 97.74 Neigh | 0.014905 | 0.014905 | 0.014905 | 0.0 | 0.14 Comm | 0.057918 | 0.057918 | 0.057918 | 0.0 | 0.55 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.01 Other | | 0.164 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136781 ave 136781 max 136781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136781 Ave neighs/atom = 1179.15 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 : 1579473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579473 -13.741788 -13.741788 2.9440111 -0.98678677 0.38443386 9.4343862 -13.741788 0 1579500 -13.741829 -13.741829 0.10333916 0.10939472 0.036741557 0.16388122 -13.741829 0 1579600 -13.741831 -13.741831 0.0019053735 0.060642685 0.065542626 -0.12046919 -13.741831 0 1579700 -13.741832 -13.741832 0.00051310176 -0.032369181 0.011606391 0.022302096 -13.741832 0 1579800 -13.741832 -13.741832 -0.067003952 -0.035982635 -0.038860973 -0.12616825 -13.741832 0 1579900 -13.741832 -13.741832 -0.0046122503 0.025673791 0.080445232 -0.11995577 -13.741832 0 1580000 -13.741832 -13.741832 0.0039560088 0.013852897 0.0014889946 -0.003473865 -13.741832 0 1580100 -13.741832 -13.741832 0.0021996664 0.0028628209 0.002560897 0.0011752813 -13.741832 0 1580200 -13.741832 -13.741832 -0.0011460736 -0.00095694044 -0.00049667989 -0.0019846005 -13.741832 0 1580300 -13.741832 -13.741832 -2.5606961e-05 -5.5935825e-05 -8.7936898e-05 6.705184e-05 -13.741832 0 1580400 -13.741832 -13.741832 3.5072607e-06 8.1283559e-07 4.5956728e-07 9.2493791e-06 -13.741832 0 1580500 -13.741832 -13.741832 5.9203684e-07 1.2557416e-06 8.7983108e-07 -3.5946213e-07 -13.741832 0 1580600 -13.741832 -13.741832 -7.8436273e-08 -3.2912893e-07 1.0676366e-07 -1.2943541e-08 -13.741832 0 1580700 -13.741832 -13.741832 5.373935e-09 3.9467784e-09 5.1201326e-09 7.054894e-09 -13.741832 0 1580800 -13.741832 -13.741832 -1.8060446e-11 -6.5104812e-11 4.5108547e-12 6.4126204e-12 -13.741832 0 1580817 -13.741832 -13.741832 2.4201357e-11 6.6413997e-11 -1.5545693e-11 2.1735766e-11 -13.741832 0 Loop time of 19.9788 on 1 procs for 1344 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7417879873 -13.7418323838 -13.7418323838 Force two-norm initial, final = 0.031355 2.64352e-13 Force max component initial, final = 0.0306253 2.15617e-13 Final line search alpha, max atom move = 1 2.15617e-13 Iterations, force evaluations = 1344 2683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.545 | 19.545 | 19.545 | 0.0 | 97.83 Neigh | 0.011244 | 0.011244 | 0.011244 | 0.0 | 0.06 Comm | 0.10898 | 0.10898 | 0.10898 | 0.0 | 0.55 Output | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.00 Modify | 0.0012877 | 0.0012877 | 0.0012877 | 0.0 | 0.01 Other | | 0.3122 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136829 ave 136829 max 136829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136829 Ave neighs/atom = 1179.56 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580817 -13.741114 -13.741114 1.2141511 -0.38690184 0.15645023 3.872905 -13.741114 0 1580900 -13.741122 -13.741122 -0.19511794 -0.16695371 -0.28698509 -0.13141502 -13.741122 0 1581000 -13.741122 -13.741122 0.012157892 0.034651394 -0.017825249 0.01964753 -13.741122 0 1581100 -13.741122 -13.741122 0.0046801733 -0.0048329145 0.005084671 0.013788764 -13.741122 0 1581200 -13.741122 -13.741122 0.011880647 0.0064387909 0.014388851 0.014814301 -13.741122 0 1581300 -13.741122 -13.741122 -0.0010360221 -0.0019025348 -3.9129039e-06 -0.0012016186 -13.741122 0 1581400 -13.741122 -13.741122 -0.00027518511 -8.8745077e-06 -4.8681845e-05 -0.00076799898 -13.741122 0 1581500 -13.741122 -13.741122 -2.3423795e-06 9.5168791e-06 -1.0491985e-05 -6.0520328e-06 -13.741122 0 1581600 -13.741122 -13.741122 -2.8631002e-06 -8.9028089e-07 -1.9525332e-06 -5.7464864e-06 -13.741122 0 1581700 -13.741122 -13.741122 1.1643608e-08 2.5795007e-08 6.9003014e-08 -5.9867197e-08 -13.741122 0 1581777 -13.741122 -13.741122 -4.0437611e-09 -3.4294207e-09 -4.6581088e-09 -4.0437538e-09 -13.741122 0 Loop time of 14.2636 on 1 procs for 960 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7411141841 -13.7411217693 -13.7411217693 Force two-norm initial, final = 0.0128651 2.49648e-11 Force max component initial, final = 0.0125735 1.51234e-11 Final line search alpha, max atom move = 1 1.51234e-11 Iterations, force evaluations = 960 1917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.953 | 13.953 | 13.953 | 0.0 | 97.82 Neigh | 0.007365 | 0.007365 | 0.007365 | 0.0 | 0.05 Comm | 0.07747 | 0.07747 | 0.07747 | 0.0 | 0.54 Output | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.00 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.01 Other | | 0.2242 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136807 ave 136807 max 136807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136807 Ave neighs/atom = 1179.37 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581777 -13.741409 -13.741409 -0.4696684 0.19711772 -0.063584847 -1.5425381 -13.741409 0 1581800 -13.74141 -13.74141 -0.10412617 -0.13796655 -0.11809037 -0.056321576 -13.74141 0 1581900 -13.74141 -13.74141 0.0078879545 0.012251664 -0.010006186 0.021418386 -13.74141 0 1582000 -13.74141 -13.74141 -0.00033757719 -0.00059089916 0.00012472615 -0.00054655856 -13.74141 0 1582100 -13.74141 -13.74141 5.68178e-06 -1.0173742e-06 1.0032697e-05 8.0300173e-06 -13.74141 0 1582147 -13.74141 -13.74141 -9.9406787e-08 -1.7694365e-07 2.9429555e-08 -1.5070626e-07 -13.74141 0 Loop time of 5.49955 on 1 procs for 370 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7414086514 -13.7414098814 -13.7414098814 Force two-norm initial, final = 0.00514018 1.17089e-08 Force max component initial, final = 0.00500814 2.92261e-09 Final line search alpha, max atom move = 0.5 1.4613e-09 Iterations, force evaluations = 370 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3837 | 5.3837 | 5.3837 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029905 | 0.029905 | 0.029905 | 0.0 | 0.54 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.01 Other | | 0.08549 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136711 ave 136711 max 136711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136711 Ave neighs/atom = 1178.54 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using '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) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582147 -13.742676 -13.742676 -2.1230294 0.70406855 -0.28761967 -6.7855371 -13.742676 0 1582200 -13.742698 -13.742698 0.075192434 -0.013879404 -0.063593337 0.30305004 -13.742698 0 1582300 -13.7427 -13.7427 0.12173078 -0.029470901 0.12067378 0.27398945 -13.7427 0 1582400 -13.7427 -13.7427 -0.0033233822 -0.04892851 0.011295038 0.027663326 -13.7427 0 1582500 -13.7427 -13.7427 0.10051902 0.048971155 0.11210398 0.14048192 -13.7427 0 1582600 -13.7427 -13.7427 0.0069608211 0.0051119023 0.019953322 -0.0041827612 -13.7427 0 1582700 -13.7427 -13.7427 0.00024731104 0.0012833568 -0.0016571722 0.0011157485 -13.7427 0 1582800 -13.7427 -13.7427 0.00021296688 8.4109556e-06 0.00035705596 0.00027343373 -13.7427 0 1582853 -13.7427 -13.7427 1.5708611e-08 3.9054049e-07 -1.8970746e-07 -1.537072e-07 -13.7427 0 Loop time of 10.5367 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7426757906 -13.7427001723 -13.7427001723 Force two-norm initial, final = 0.0225551 1.86495e-07 Force max component initial, final = 0.0220301 3.81155e-08 Final line search alpha, max atom move = 0.5 1.90578e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.303 | 10.303 | 10.303 | 0.0 | 97.78 Neigh | 0.010861 | 0.010861 | 0.010861 | 0.0 | 0.10 Comm | 0.057702 | 0.057702 | 0.057702 | 0.0 | 0.55 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.01 Other | | 0.1646 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136767 ave 136767 max 136767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136767 Ave neighs/atom = 1179.03 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 : 1582853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582853 -13.744933 -13.744933 -3.7367461 1.2358671 -0.47986022 -11.966245 -13.744933 0 1582900 -13.745008 -13.745008 0.069192731 1.8035976 -0.87039837 -0.72562103 -13.745008 0 1583000 -13.74501 -13.74501 -0.0032950052 0.026736836 -0.060976207 0.024354355 -13.74501 0 1583100 -13.74501 -13.74501 -0.0058686431 0.0017013694 -0.013262954 -0.0060443442 -13.74501 0 1583200 -13.74501 -13.74501 0.013140015 0.012903633 0.015073505 0.011442907 -13.74501 0 1583300 -13.74501 -13.74501 0.0043779944 0.0055334526 0.005412763 0.0021877676 -13.74501 0 1583400 -13.74501 -13.74501 0.0023371744 0.0032391059 0.0027372738 0.0010351436 -13.74501 0 1583500 -13.74501 -13.74501 0.0001110035 0.00017428131 0.00011858596 4.0143237e-05 -13.74501 0 1583564 -13.74501 -13.74501 2.0623772e-07 1.9073896e-07 8.5930587e-07 -4.3133167e-07 -13.74501 0 Loop time of 10.5403 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7449333211 -13.7450099962 -13.7450099962 Force two-norm initial, final = 0.0397627 2.63617e-08 Force max component initial, final = 0.0388464 5.42436e-09 Final line search alpha, max atom move = 0.5 2.71218e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.296 | 10.296 | 10.296 | 0.0 | 97.68 Neigh | 0.021878 | 0.021878 | 0.021878 | 0.0 | 0.21 Comm | 0.05778 | 0.05778 | 0.05778 | 0.0 | 0.55 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.01 Other | | 0.1637 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136755 ave 136755 max 136755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136755 Ave neighs/atom = 1178.92 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 : 1583564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583564 -13.748207 -13.748207 -5.3938168 1.6159946 -0.74771542 -17.04973 -13.748207 0 1583600 -13.748355 -13.748355 0.054414216 -2.2291148 0.12696969 2.2653877 -13.748355 0 1583700 -13.748365 -13.748365 -0.012509325 -0.093067478 0.001523106 0.054016396 -13.748365 0 1583800 -13.748365 -13.748365 0.0020471361 -0.0010266546 0.018262631 -0.011094568 -13.748365 0 1583900 -13.748365 -13.748365 -0.00039387925 -0.0028395973 0.0005870056 0.001070954 -13.748365 0 1583919 -13.748365 -13.748365 9.0155665e-06 5.1656373e-06 2.3446067e-05 -1.5650049e-06 -13.748365 0 Loop time of 5.30626 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7482073051 -13.7483652941 -13.7483652941 Force two-norm initial, final = 0.0566092 1.67292e-06 Force max component initial, final = 0.0553401 3.64844e-07 Final line search alpha, max atom move = 0.5 1.82422e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1664 | 5.1664 | 5.1664 | 0.0 | 97.37 Neigh | 0.027184 | 0.027184 | 0.027184 | 0.0 | 0.51 Comm | 0.030166 | 0.030166 | 0.030166 | 0.0 | 0.57 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.01 Other | | 0.08196 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136763 ave 136763 max 136763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136763 Ave neighs/atom = 1178.99 Neighbor list builds = 15 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 : 1583919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583919 -13.75253 -13.75253 -6.9472471 1.9738196 -0.8849627 -21.930598 -13.75253 0 1584000 -13.752792 -13.752792 -0.42107818 1.1109788 -2.990273 0.61605961 -13.752792 0 1584100 -13.752796 -13.752796 -0.043898491 -0.0042246342 -0.067469556 -0.060001283 -13.752796 0 1584200 -13.752796 -13.752796 -0.075815347 -0.20006776 0.077718068 -0.10509635 -13.752796 0 1584300 -13.752796 -13.752796 -0.24700119 -0.11560523 -0.13450439 -0.49089396 -13.752796 0 1584400 -13.752796 -13.752796 0.0011597675 0.0064878679 -9.1058733e-05 -0.0029175067 -13.752796 0 1584500 -13.752796 -13.752796 -0.0072500263 -0.010852895 -0.0066845178 -0.0042126657 -13.752796 0 1584600 -13.752796 -13.752796 0.00046752259 0.00046402985 0.0010931551 -0.00015461723 -13.752796 0 1584625 -13.752796 -13.752796 3.7349217e-07 -2.9190339e-06 2.3663352e-06 1.6731752e-06 -13.752796 0 Loop time of 10.5449 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7525295053 -13.7527964619 -13.7527964619 Force two-norm initial, final = 0.0727715 4.05797e-07 Force max component initial, final = 0.071166 9.54179e-08 Final line search alpha, max atom move = 0.5 4.7709e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.275 | 10.275 | 10.275 | 0.0 | 97.44 Neigh | 0.047297 | 0.047297 | 0.047297 | 0.0 | 0.45 Comm | 0.059052 | 0.059052 | 0.059052 | 0.0 | 0.56 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.01 Other | | 0.1624 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136795 ave 136795 max 136795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136795 Ave neighs/atom = 1179.27 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 : 1584625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584625 -13.757925 -13.757925 -8.4934469 2.1509546 -1.082858 -26.548437 -13.757925 0 1584700 -13.758319 -13.758319 -0.36612351 -0.15419235 -0.10251136 -0.84166681 -13.758319 0 1584800 -13.758324 -13.758324 -0.058279812 -0.10793766 -0.1706212 0.10371943 -13.758324 0 1584900 -13.758325 -13.758325 -0.27695774 -0.3450385 -0.20122604 -0.28460868 -13.758325 0 1585000 -13.758327 -13.758327 -0.024221794 -0.034689272 -0.012036856 -0.025939255 -13.758327 0 1585100 -13.758327 -13.758327 -0.021547562 -0.0054152835 -0.03792219 -0.021305213 -13.758327 0 1585200 -13.758327 -13.758327 0.00012539779 5.1679777e-05 0.0018512927 -0.0015267791 -13.758327 0 1585300 -13.758327 -13.758327 0.0030723838 0.0025339837 0.0021746905 0.0045084771 -13.758327 0 1585400 -13.758327 -13.758327 -5.2789367e-05 -0.0003518386 0.00035559853 -0.00016212803 -13.758327 0 1585500 -13.758327 -13.758327 -0.00021866998 -0.00039833312 -9.4100432e-05 -0.00016357638 -13.758327 0 1585600 -13.758327 -13.758327 2.8856012e-06 -0.00036482722 0.00030995774 6.3526285e-05 -13.758327 0 1585682 -13.758327 -13.758327 -1.1699205e-07 -1.9820271e-07 1.0993623e-07 -2.6270966e-07 -13.758327 0 Loop time of 15.7846 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7579254651 -13.7583269383 -13.7583269383 Force two-norm initial, final = 0.0880338 1.25024e-07 Force max component initial, final = 0.0861253 2.20167e-08 Final line search alpha, max atom move = 0.5 1.10083e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.405 | 15.405 | 15.405 | 0.0 | 97.60 Neigh | 0.044252 | 0.044252 | 0.044252 | 0.0 | 0.28 Comm | 0.087642 | 0.087642 | 0.087642 | 0.0 | 0.56 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.01 Other | | 0.246 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136827 ave 136827 max 136827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136827 Ave neighs/atom = 1179.54 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585682 -13.7644 -13.7644 -9.9594549 2.193848 -1.2155301 -30.856683 -13.7644 0 1585700 -13.764872 -13.764872 0.80869597 0.40822795 1.527797 0.49006298 -13.764872 0 1585800 -13.764954 -13.764954 0.08041578 -0.29639439 0.47433593 0.0633058 -13.764954 0 1585900 -13.764954 -13.764954 0.024320094 0.034372947 0.039459305 -0.00087196992 -13.764954 0 1586000 -13.764954 -13.764954 0.040768429 0.035113636 0.053429889 0.033761762 -13.764954 0 1586100 -13.764954 -13.764954 0.0016014441 0.00076082289 0.001466575 0.0025769344 -13.764954 0 1586200 -13.764954 -13.764954 8.3319736e-05 5.704158e-05 4.6506043e-05 0.00014641159 -13.764954 0 1586300 -13.764954 -13.764954 9.4016632e-06 1.1530747e-05 8.9269698e-06 7.7472722e-06 -13.764954 0 1586354 -13.764954 -13.764954 8.6822474e-07 2.1667587e-06 2.2319713e-06 -1.7940558e-06 -13.764954 0 Loop time of 10.0798 on 1 procs for 672 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7643997382 -13.7649541882 -13.7649541882 Force two-norm initial, final = 0.102236 1.18836e-08 Force max component initial, final = 0.100065 7.23534e-09 Final line search alpha, max atom move = 1 7.23534e-09 Iterations, force evaluations = 672 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7895 | 9.7895 | 9.7895 | 0.0 | 97.12 Neigh | 0.074694 | 0.074694 | 0.074694 | 0.0 | 0.74 Comm | 0.058518 | 0.058518 | 0.058518 | 0.0 | 0.58 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.01 Other | | 0.1562 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136963 ave 136963 max 136963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136963 Ave neighs/atom = 1180.72 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586354 -13.771902 -13.771902 -11.287221 2.0501127 -1.3422682 -34.569506 -13.771902 0 1586400 -13.772586 -13.772586 0.17413312 0.12785583 0.12699358 0.26754994 -13.772586 0 1586500 -13.772613 -13.772613 0.26534538 0.27427695 0.4752574 0.046501793 -13.772613 0 1586600 -13.772614 -13.772614 -0.060057002 -0.11642307 -0.083105841 0.019357909 -13.772614 0 1586700 -13.772614 -13.772614 0.038880878 0.012706087 0.039098075 0.064838472 -13.772614 0 1586800 -13.772614 -13.772614 0.012032539 0.0099972424 0.022197416 0.0039029581 -13.772614 0 1586900 -13.772614 -13.772614 0.0050260302 -0.0029870026 0.010128939 0.0079361539 -13.772614 0 1587000 -13.772614 -13.772614 0.0053163193 -0.0095428774 0.015365864 0.010125971 -13.772614 0 1587100 -13.772614 -13.772614 0.00090783657 -0.0017333909 -0.0018446371 0.0063015377 -13.772614 0 1587200 -13.772614 -13.772614 0.00085045054 0.00064886051 0.00048300996 0.0014194811 -13.772614 0 1587283 -13.772614 -13.772614 -7.3345884e-05 -4.1256459e-05 -2.1259553e-05 -0.00015752164 -13.772614 0 Loop time of 13.9064 on 1 procs for 929 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7719021485 -13.7726140516 -13.7726140516 Force two-norm initial, final = 0.114447 6.05543e-07 Force max component initial, final = 0.112058 5.10624e-07 Final line search alpha, max atom move = 1 5.10624e-07 Iterations, force evaluations = 929 1857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.556 | 13.556 | 13.556 | 0.0 | 97.48 Neigh | 0.055374 | 0.055374 | 0.055374 | 0.0 | 0.40 Comm | 0.078216 | 0.078216 | 0.078216 | 0.0 | 0.56 Output | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.00 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.01 Other | | 0.2156 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137034 ave 137034 max 137034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137034 Ave neighs/atom = 1181.33 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 : 1587283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587283 -13.780277 -13.780277 -12.237113 1.7744104 -1.2880799 -37.197669 -13.780277 0 1587300 -13.781017 -13.781017 5.2534967 5.7495721 6.9218142 3.0891038 -13.781017 0 1587400 -13.781099 -13.781099 0.30078519 0.87288136 0.29478676 -0.26531256 -13.781099 0 1587500 -13.781121 -13.781121 0.021333968 0.081223194 -0.040105845 0.022884556 -13.781121 0 1587600 -13.781121 -13.781121 -0.0011333341 0.035430694 -0.035098044 -0.0037326528 -13.781121 0 1587700 -13.781121 -13.781121 0.0008927702 0.00016476772 -0.00012387424 0.0026374171 -13.781121 0 1587800 -13.781121 -13.781121 0.00087467994 0.00026360405 0.0001095807 0.0022508551 -13.781121 0 1587900 -13.781121 -13.781121 0.00095275455 0.00018188005 0.00049310365 0.0021832799 -13.781121 0 1587989 -13.781121 -13.781121 7.2120995e-08 2.3738383e-06 -1.8547484e-06 -3.0272694e-07 -13.781121 0 Loop time of 10.6287 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7802766376 -13.7811207585 -13.7811207585 Force two-norm initial, final = 0.123059 1.59535e-07 Force max component initial, final = 0.120521 3.44236e-08 Final line search alpha, max atom move = 0.5 1.72118e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.3 | 10.3 | 10.3 | 0.0 | 96.91 Neigh | 0.099868 | 0.099868 | 0.099868 | 0.0 | 0.94 Comm | 0.062606 | 0.062606 | 0.062606 | 0.0 | 0.59 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.00 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.01 Other | | 0.1651 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137032 ave 137032 max 137032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137032 Ave neighs/atom = 1181.31 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 : 1587989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587989 -13.789177 -13.789177 -12.762639 1.0755702 -1.119763 -38.243723 -13.789177 0 1588000 -13.789906 -13.789906 -0.17810762 -0.80514812 -0.89870382 1.1695291 -13.789906 0 1588100 -13.790078 -13.790078 -0.13257772 -0.0045191147 -0.5443845 0.15117045 -13.790078 0 1588200 -13.790081 -13.790081 0.3097873 0.51628103 0.18528953 0.22779132 -13.790081 0 1588300 -13.790082 -13.790082 0.13807674 0.21605278 0.086685301 0.11149213 -13.790082 0 1588400 -13.790083 -13.790083 -0.061327729 -0.044965127 -0.036185636 -0.10283242 -13.790083 0 1588500 -13.790083 -13.790083 -0.0065146629 0.00067888311 -0.02817909 0.0079562186 -13.790083 0 1588600 -13.790083 -13.790083 -0.0038459243 -0.016856857 0.0077021395 -0.0023830553 -13.790083 0 1588700 -13.790083 -13.790083 -0.00047447461 -0.0004054179 -0.00082985077 -0.00018815516 -13.790083 0 1588800 -13.790083 -13.790083 0.00067122544 0.00057418537 0.00037158609 0.0010679049 -13.790083 0 1588900 -13.790083 -13.790083 0.0013224114 0.00092414655 0.0010679469 0.0019751407 -13.790083 0 1588984 -13.790083 -13.790083 -0.00022710763 -0.00027177055 -0.00022939998 -0.00018015236 -13.790083 0 Loop time of 14.9108 on 1 procs for 995 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7891766693 -13.7900828405 -13.7900828405 Force two-norm initial, final = 0.126399 1.38128e-06 Force max component initial, final = 0.123848 8.79546e-07 Final line search alpha, max atom move = 1 8.79546e-07 Iterations, force evaluations = 995 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.536 | 14.536 | 14.536 | 0.0 | 97.48 Neigh | 0.058504 | 0.058504 | 0.058504 | 0.0 | 0.39 Comm | 0.083844 | 0.083844 | 0.083844 | 0.0 | 0.56 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.00 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.01 Other | | 0.2314 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137182 ave 137182 max 137182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137182 Ave neighs/atom = 1182.6 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 : 1588984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588984 -13.797966 -13.797966 -12.352814 0.061142842 -0.65236253 -36.467223 -13.797966 0 1589000 -13.798677 -13.798677 -1.4299221 1.7698888 -3.9033947 -2.1562604 -13.798677 0 1589100 -13.7988 -13.7988 -0.20370571 -0.19380056 -0.24194473 -0.17537185 -13.7988 0 1589200 -13.798801 -13.798801 -0.013611587 -0.11317028 0.036296927 0.036038595 -13.798801 0 1589300 -13.798801 -13.798801 0.0004403417 0.010367291 -0.0003408348 -0.0087054313 -13.798801 0 1589400 -13.798801 -13.798801 0.0063013 0.0022888035 0.0047982677 0.011816829 -13.798801 0 1589500 -13.798801 -13.798801 -0.00065306218 -0.0013267799 -0.00076863834 0.00013623168 -13.798801 0 1589583 -13.798801 -13.798801 -0.00012362849 -0.00030311471 -0.00033780545 0.00027003469 -13.798801 0 Loop time of 8.98385 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 = -13.7979656753 -13.7988010135 -13.7988010135 Force two-norm initial, final = 0.120458 1.89463e-06 Force max component initial, final = 0.118035 1.09293e-06 Final line search alpha, max atom move = 1 1.09293e-06 Iterations, force evaluations = 599 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7212 | 8.7212 | 8.7212 | 0.0 | 97.08 Neigh | 0.072469 | 0.072469 | 0.072469 | 0.0 | 0.81 Comm | 0.051906 | 0.051906 | 0.051906 | 0.0 | 0.58 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.01 Other | | 0.1376 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137262 ave 137262 max 137262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137262 Ave neighs/atom = 1183.29 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 : 1589583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589583 -13.805627 -13.805627 -10.560115 -1.1768848 0.22134136 -30.724802 -13.805627 0 1589600 -13.806133 -13.806133 -1.658352 -1.149935 -1.4140193 -2.4111017 -13.806133 0 1589700 -13.806221 -13.806221 -0.053910059 -0.22705633 -0.063019198 0.12834535 -13.806221 0 1589800 -13.806223 -13.806223 0.05104583 0.069344044 0.028655857 0.055137589 -13.806223 0 1589900 -13.806223 -13.806223 0.0020334347 0.023134375 -0.012264563 -0.0047695082 -13.806223 0 1590000 -13.806223 -13.806223 -0.0003284173 0.0088186691 -0.0086123159 -0.0011916051 -13.806223 0 1590100 -13.806223 -13.806223 0.00021781411 -0.001976404 0.0021421841 0.0004876623 -13.806223 0 1590200 -13.806223 -13.806223 -0.00011024918 0.00059206621 -0.00072194664 -0.00020086711 -13.806223 0 1590206 -13.806223 -13.806223 0.00018993226 4.9651639e-05 0.00024974303 0.00027040211 -13.806223 0 Loop time of 9.37549 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8056269934 -13.8062229355 -13.8062229355 Force two-norm initial, final = 0.101566 1.2389e-06 Force max component initial, final = 0.0994017 8.74882e-07 Final line search alpha, max atom move = 1 8.74882e-07 Iterations, force evaluations = 623 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.078 | 9.078 | 9.078 | 0.0 | 96.83 Neigh | 0.097879 | 0.097879 | 0.097879 | 0.0 | 1.04 Comm | 0.054821 | 0.054821 | 0.054821 | 0.0 | 0.58 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.01 Other | | 0.144 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137254 ave 137254 max 137254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137254 Ave neighs/atom = 1183.22 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 : 1590206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590206 -13.810863 -13.810863 -7.1418689 -2.5570064 1.5309078 -20.399508 -13.810863 0 1590300 -13.811117 -13.811117 -0.11217143 -0.1246119 -0.034115364 -0.17778701 -13.811117 0 1590400 -13.811118 -13.811118 -0.15807481 -0.29187741 0.040554048 -0.22290106 -13.811118 0 1590500 -13.811119 -13.811119 -0.088867989 -0.10297633 -0.21119916 0.047571518 -13.811119 0 1590600 -13.811121 -13.811121 0.022381311 0.0310138 -0.0082786939 0.044408828 -13.811121 0 1590700 -13.811121 -13.811121 0.020127815 0.022164557 0.017329353 0.020889536 -13.811121 0 1590800 -13.811121 -13.811121 0.0029168444 0.010161825 -0.0074047553 0.0059934637 -13.811121 0 1590900 -13.811121 -13.811121 -0.0022566727 0.00039657577 -0.0081572185 0.00099062467 -13.811121 0 1591000 -13.811121 -13.811121 0.00072865762 0.00029761487 -0.00080801764 0.0026963756 -13.811121 0 1591100 -13.811121 -13.811121 3.1969257e-05 3.3210899e-05 6.3414869e-05 -7.1799755e-07 -13.811121 0 1591200 -13.811121 -13.811121 -2.8991996e-06 -1.8962766e-06 -1.1616635e-06 -5.6396588e-06 -13.811121 0 1591300 -13.811121 -13.811121 3.1293329e-08 1.6237657e-07 -1.2347737e-07 5.4980785e-08 -13.811121 0 1591400 -13.811121 -13.811121 -2.0063912e-08 -2.7118949e-08 -1.5725737e-08 -1.734705e-08 -13.811121 0 1591469 -13.811121 -13.811121 -8.2408937e-10 3.4149816e-09 -4.2586238e-09 -1.628626e-09 -13.811121 0 Loop time of 18.8404 on 1 procs for 1263 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8108629701 -13.8111210292 -13.8111210292 Force two-norm initial, final = 0.0680775 1.96836e-11 Force max component initial, final = 0.0659717 1.37686e-11 Final line search alpha, max atom move = 1 1.37686e-11 Iterations, force evaluations = 1263 2521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.402 | 18.402 | 18.402 | 0.0 | 97.67 Neigh | 0.043342 | 0.043342 | 0.043342 | 0.0 | 0.23 Comm | 0.10262 | 0.10262 | 0.10262 | 0.0 | 0.54 Output | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.00 Modify | 0.0012114 | 0.0012114 | 0.0012114 | 0.0 | 0.01 Other | | 0.2907 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137326 ave 137326 max 137326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137326 Ave neighs/atom = 1183.84 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 : 1591469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591469 -13.812563 -13.812563 -2.292969 -3.8885131 3.1219516 -6.1123455 -13.812563 0 1591500 -13.812582 -13.812582 -0.54884981 -0.73623851 -1.2054685 0.29515761 -13.812582 0 1591600 -13.812585 -13.812585 -0.062560241 0.040528776 -0.060619169 -0.16759033 -13.812585 0 1591700 -13.812586 -13.812586 -0.002297892 -0.020465944 0.030118892 -0.016546623 -13.812586 0 1591800 -13.812586 -13.812586 -0.00043111749 -0.0064939607 -0.0042035127 0.0094041209 -13.812586 0 1591900 -13.812586 -13.812586 -0.0056118649 -0.022248964 -0.015777354 0.021190723 -13.812586 0 1592000 -13.812586 -13.812586 -0.0028816865 -0.0026582723 -0.0024828823 -0.003503905 -13.812586 0 1592100 -13.812586 -13.812586 1.9882753e-05 0.00036689363 0.0001407101 -0.00044795547 -13.812586 0 1592200 -13.812586 -13.812586 6.5806417e-05 8.6058015e-05 4.2802105e-05 6.8559132e-05 -13.812586 0 1592300 -13.812586 -13.812586 1.2652995e-05 -5.7389714e-05 8.7614119e-05 7.7345793e-06 -13.812586 0 1592400 -13.812586 -13.812586 -9.3543905e-06 -6.3523137e-06 -1.2893039e-05 -8.8178194e-06 -13.812586 0 1592500 -13.812586 -13.812586 2.299185e-07 -2.9165765e-06 3.4373434e-06 1.6898861e-07 -13.812586 0 1592524 -13.812586 -13.812586 -2.7982922e-07 7.1857896e-08 -6.0517885e-07 -3.0616672e-07 -13.812586 0 Loop time of 15.6842 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8125626252 -13.8125855425 -13.8125855425 Force two-norm initial, final = 0.0258401 3.10139e-09 Force max component initial, final = 0.0197624 1.95637e-09 Final line search alpha, max atom move = 0.5 9.78186e-10 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.348 | 15.348 | 15.348 | 0.0 | 97.86 Neigh | 0.0074391 | 0.0074391 | 0.0074391 | 0.0 | 0.05 Comm | 0.085066 | 0.085066 | 0.085066 | 0.0 | 0.54 Output | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.00 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.01 Other | | 0.2422 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137270 ave 137270 max 137270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137270 Ave neighs/atom = 1183.36 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592524 -13.810507 -13.810507 3.0479435 -4.8124719 4.6454275 9.310875 -13.810507 0 1592600 -13.810555 -13.810555 0.86459434 1.0982565 0.71282846 0.78269802 -13.810555 0 1592700 -13.810558 -13.810558 -0.20889548 -0.16358945 -0.23621124 -0.22688577 -13.810558 0 1592800 -13.810558 -13.810558 0.042762467 0.0306191 0.039889069 0.057779231 -13.810558 0 1592900 -13.810558 -13.810558 -0.0036881412 0.0073835307 -0.0025506466 -0.015897308 -13.810558 0 1593000 -13.810558 -13.810558 -0.0020171493 -0.00049889027 -0.011966352 0.0064137941 -13.810558 0 1593100 -13.810558 -13.810558 -0.0080865219 -0.0098753288 -0.01023765 -0.0041465867 -13.810558 0 1593200 -13.810558 -13.810558 -0.0064422164 -0.0054720453 -0.010643074 -0.0032115303 -13.810558 0 1593300 -13.810558 -13.810558 7.4676129e-05 3.9809476e-05 0.00011949068 6.4728231e-05 -13.810558 0 1593400 -13.810558 -13.810558 -1.3236092e-05 -5.1571614e-05 -8.0336059e-06 1.9896943e-05 -13.810558 0 1593500 -13.810558 -13.810558 1.8688878e-08 1.1117064e-08 4.9167265e-08 -4.2176947e-09 -13.810558 0 1593582 -13.810558 -13.810558 1.4484677e-09 1.4282668e-09 1.2946175e-09 1.6225189e-09 -13.810558 0 Loop time of 15.8075 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8105068958 -13.8105583158 -13.8105583158 Force two-norm initial, final = 0.0376007 1.19892e-11 Force max component initial, final = 0.0301016 5.24535e-12 Final line search alpha, max atom move = 0.5 2.62267e-12 Iterations, force evaluations = 1058 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.464 | 15.464 | 15.464 | 0.0 | 97.83 Neigh | 0.010859 | 0.010859 | 0.010859 | 0.0 | 0.07 Comm | 0.085825 | 0.085825 | 0.085825 | 0.0 | 0.54 Output | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.00 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.01 Other | | 0.245 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137334 ave 137334 max 137334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137334 Ave neighs/atom = 1183.91 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 : 1593582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593582 -13.805589 -13.805589 7.4680169 -5.3348053 5.6736815 22.065175 -13.805589 0 1593600 -13.805819 -13.805819 -1.956667 -0.21094403 -3.6893034 -1.9697536 -13.805819 0 1593700 -13.805855 -13.805855 0.0054271424 -0.1617173 0.13328306 0.044715669 -13.805855 0 1593800 -13.805855 -13.805855 -0.018899069 -0.032576405 0.0074663549 -0.031587157 -13.805855 0 1593900 -13.805855 -13.805855 0.0016851617 -0.00090807497 0.0029479317 0.0030156282 -13.805855 0 1594000 -13.805855 -13.805855 2.1100205e-05 -0.00011960438 3.2005358e-05 0.00015089964 -13.805855 0 1594100 -13.805855 -13.805855 -2.8858025e-05 -2.2173632e-05 -5.3209611e-05 -1.1190832e-05 -13.805855 0 1594200 -13.805855 -13.805855 -8.3596821e-07 -9.3260828e-07 7.6144455e-07 -2.3367409e-06 -13.805855 0 1594300 -13.805855 -13.805855 3.1411006e-07 4.3482932e-07 4.8726711e-07 2.0233763e-08 -13.805855 0 1594400 -13.805855 -13.805855 -2.1583121e-08 -3.5226858e-08 -1.3222636e-09 -2.8200242e-08 -13.805855 0 1594500 -13.805855 -13.805855 -3.5736019e-08 -7.1303571e-08 -1.5086518e-08 -2.0817969e-08 -13.805855 0 1594600 -13.805855 -13.805855 -5.4646285e-09 -4.6291977e-09 -1.8467085e-08 6.7023974e-09 -13.805855 0 1594700 -13.805855 -13.805855 2.5311839e-09 9.8943968e-10 -4.694319e-08 5.3547302e-08 -13.805855 0 1594800 -13.805855 -13.805855 -6.9056709e-10 -3.0951123e-09 -1.3156446e-09 2.3390557e-09 -13.805855 0 1594834 -13.805855 -13.805855 -3.1166965e-10 -5.3723301e-10 -5.8224295e-10 1.84467e-10 -13.805855 0 Loop time of 18.6504 on 1 procs for 1252 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8055891014 -13.8058551461 -13.8058551461 Force two-norm initial, final = 0.0771164 2.82516e-12 Force max component initial, final = 0.0713426 1.88278e-12 Final line search alpha, max atom move = 1 1.88278e-12 Iterations, force evaluations = 1252 2497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.235 | 18.235 | 18.235 | 0.0 | 97.77 Neigh | 0.022063 | 0.022063 | 0.022063 | 0.0 | 0.12 Comm | 0.10214 | 0.10214 | 0.10214 | 0.0 | 0.55 Output | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.00 Modify | 0.0011616 | 0.0011616 | 0.0011616 | 0.0 | 0.01 Other | | 0.2895 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137326 ave 137326 max 137326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137326 Ave neighs/atom = 1183.84 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 : 1594834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594834 -13.799196 -13.799196 10.12064 -5.4165303 6.0055824 29.772867 -13.799196 0 1594900 -13.799648 -13.799648 -0.066697327 0.0036710892 -0.092518095 -0.11124498 -13.799648 0 1595000 -13.799661 -13.799661 0.016074921 -0.018690432 0.047462651 0.019452543 -13.799661 0 1595100 -13.799661 -13.799661 0.011828484 0.0099442557 0.0018757426 0.023665453 -13.799661 0 1595200 -13.799661 -13.799661 -0.0017981083 0.008117527 -0.0076785556 -0.0058332962 -13.799661 0 1595300 -13.799661 -13.799661 4.0868649e-05 0.0042055303 -0.0039521424 -0.0001307819 -13.799661 0 1595400 -13.799661 -13.799661 0.00071417853 0.0036755872 -0.0017787723 0.00024572067 -13.799661 0 1595500 -13.799661 -13.799661 -4.2806596e-05 0.00020925239 0.0014777631 -0.0018154352 -13.799661 0 1595600 -13.799661 -13.799661 -9.5822816e-05 9.7152864e-05 8.0278366e-05 -0.00046489968 -13.799661 0 1595700 -13.799661 -13.799661 4.9985919e-05 0.00013088457 0.00012302721 -0.00010395403 -13.799661 0 1595800 -13.799661 -13.799661 2.138978e-05 1.618328e-05 1.7046109e-05 3.0939953e-05 -13.799661 0 1595900 -13.799661 -13.799661 -5.0365299e-08 -8.0671136e-08 -1.029871e-07 3.2562342e-08 -13.799661 0 1596000 -13.799661 -13.799661 -6.6239929e-08 -5.5259017e-08 -7.3657321e-08 -6.980345e-08 -13.799661 0 1596100 -13.799661 -13.799661 -1.3711246e-08 -1.6196898e-08 -8.8514609e-09 -1.6085379e-08 -13.799661 0 1596112 -13.799661 -13.799661 3.2521565e-08 -1.2731495e-08 2.1668738e-08 8.8627452e-08 -13.799661 0 Loop time of 19.0903 on 1 procs for 1278 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.799196402 -13.799660869 -13.799660869 Force two-norm initial, final = 0.101766 2.98153e-10 Force max component initial, final = 0.0962861 2.86603e-10 Final line search alpha, max atom move = 1 2.86603e-10 Iterations, force evaluations = 1278 2551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.646 | 18.646 | 18.646 | 0.0 | 97.67 Neigh | 0.040371 | 0.040371 | 0.040371 | 0.0 | 0.21 Comm | 0.10482 | 0.10482 | 0.10482 | 0.0 | 0.55 Output | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.00 Modify | 0.0011775 | 0.0011775 | 0.0011775 | 0.0 | 0.01 Other | | 0.2976 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137331 ave 137331 max 137331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137331 Ave neighs/atom = 1183.89 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 : 1596112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596112 -13.804543 -13.804543 -7.623905 -1.5000613 0.44266954 -21.814323 -13.804543 0 1596200 -13.804828 -13.804828 0.10314265 0.10334685 0.032603423 0.17347769 -13.804828 0 1596300 -13.80483 -13.80483 0.10849002 0.051021924 0.16729455 0.10715359 -13.80483 0 1596400 -13.804831 -13.804831 0.068624202 0.091949794 0.063987007 0.049935806 -13.804831 0 1596500 -13.804831 -13.804831 -0.061337686 -0.082973804 -0.047056074 -0.05398318 -13.804831 0 1596600 -13.804831 -13.804831 0.012083977 -0.004755096 0.007123229 0.033883798 -13.804831 0 1596700 -13.804831 -13.804831 0.0027158869 -0.0088906441 0.022073488 -0.0050351832 -13.804831 0 1596800 -13.804831 -13.804831 -0.0040976741 -0.0086674293 -0.0033575966 -0.00026799649 -13.804831 0 1596900 -13.804831 -13.804831 -0.00051298496 -0.0015587373 0.0013456699 -0.0013258874 -13.804831 0 1597000 -13.804831 -13.804831 -2.9769857e-05 -3.24229e-05 -4.8929087e-05 -7.957584e-06 -13.804831 0 1597100 -13.804831 -13.804831 -5.9658371e-08 1.548562e-07 -1.1367079e-07 -2.2016052e-07 -13.804831 0 1597200 -13.804831 -13.804831 -2.7271215e-08 -5.7608469e-09 -1.6816595e-08 -5.9236203e-08 -13.804831 0 1597300 -13.804831 -13.804831 -1.8550553e-09 -1.3144572e-09 -1.0460467e-09 -3.2046619e-09 -13.804831 0 1597319 -13.804831 -13.804831 2.3551606e-10 4.8287797e-10 1.830797e-10 4.0590498e-11 -13.804831 0 Loop time of 18.0392 on 1 procs for 1207 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8045426094 -13.8048313774 -13.8048313774 Force two-norm initial, final = 0.0722338 1.71425e-12 Force max component initial, final = 0.0705704 1.56171e-12 Final line search alpha, max atom move = 1 1.56171e-12 Iterations, force evaluations = 1207 2409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.618 | 17.618 | 17.618 | 0.0 | 97.66 Neigh | 0.040158 | 0.040158 | 0.040158 | 0.0 | 0.22 Comm | 0.099133 | 0.099133 | 0.099133 | 0.0 | 0.55 Output | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.00 Modify | 0.0011237 | 0.0011237 | 0.0011237 | 0.0 | 0.01 Other | | 0.2809 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137331 ave 137331 max 137331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137331 Ave neighs/atom = 1183.89 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 : 1597319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597319 -13.798093 -13.798093 10.255637 -5.8994226 6.6669238 29.999411 -13.798093 0 1597400 -13.798562 -13.798562 0.021518023 1.0145804 0.77611054 -1.7261368 -13.798562 0 1597500 -13.798564 -13.798564 -0.024315299 -0.084240137 -0.0053753009 0.016669541 -13.798564 0 1597600 -13.798564 -13.798564 -0.015325699 -0.018655049 -0.020061347 -0.0072606995 -13.798564 0 1597700 -13.798564 -13.798564 0.00094407254 -0.0018100593 -0.00019061219 0.0048328892 -13.798564 0 1597800 -13.798564 -13.798564 -0.00067730899 0.00026130732 -0.00086356986 -0.0014296644 -13.798564 0 1597900 -13.798564 -13.798564 0.00092023293 0.00054201681 0.0012777942 0.00094088781 -13.798564 0 1598000 -13.798564 -13.798564 -0.00095223089 -0.0013962153 -0.0010609011 -0.0003995763 -13.798564 0 1598031 -13.798564 -13.798564 2.9348428e-06 3.5198201e-06 2.8296246e-06 2.4550836e-06 -13.798564 0 Loop time of 10.7077 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7980930248 -13.7985644787 -13.7985644787 Force two-norm initial, final = 0.103205 2.12294e-07 Force max component initial, final = 0.0970234 5.0357e-08 Final line search alpha, max atom move = 0.5 2.51785e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.433 | 10.433 | 10.433 | 0.0 | 97.43 Neigh | 0.047375 | 0.047375 | 0.047375 | 0.0 | 0.44 Comm | 0.060318 | 0.060318 | 0.060318 | 0.0 | 0.56 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.01 Other | | 0.1662 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137203 ave 137203 max 137203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137203 Ave neighs/atom = 1182.78 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 : 1598031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598031 -13.791916 -13.791916 10.274233 -5.2235025 5.9776056 30.068595 -13.791916 0 1598100 -13.792373 -13.792373 0.099895578 1.0584847 -0.23975066 -0.51904727 -13.792373 0 1598200 -13.79238 -13.79238 0.056942632 -0.03280542 0.33266917 -0.12903585 -13.79238 0 1598300 -13.79238 -13.79238 -0.078091155 -0.08226501 -0.05578387 -0.096224584 -13.79238 0 1598400 -13.79238 -13.79238 -0.030280591 -0.013075425 -0.052033215 -0.025733131 -13.79238 0 1598500 -13.79238 -13.79238 -0.042478489 0.050948383 -0.079198151 -0.0991857 -13.79238 0 1598600 -13.79238 -13.79238 0.00074110911 0.0083683622 -0.0016792096 -0.0044658253 -13.79238 0 1598700 -13.79238 -13.79238 0.0012095233 0.0011361522 0.0013182694 0.0011741483 -13.79238 0 1598737 -13.79238 -13.79238 3.6734957e-06 4.3484749e-06 2.6962487e-06 3.9757635e-06 -13.79238 0 Loop time of 10.5499 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7919159104 -13.7923801575 -13.7923801575 Force two-norm initial, final = 0.102589 5.26276e-07 Force max component initial, final = 0.0972787 1.08137e-07 Final line search alpha, max atom move = 0.5 5.40687e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.284 | 10.284 | 10.284 | 0.0 | 97.48 Neigh | 0.043456 | 0.043456 | 0.043456 | 0.0 | 0.41 Comm | 0.058367 | 0.058367 | 0.058367 | 0.0 | 0.55 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.01 Other | | 0.1629 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137227 ave 137227 max 137227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137227 Ave neighs/atom = 1182.99 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 : 1598737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598737 -13.786426 -13.786426 9.3314445 -4.4735161 5.0534142 27.414435 -13.786426 0 1598800 -13.786798 -13.786798 0.6000976 0.25757895 0.72846463 0.81424921 -13.786798 0 1598900 -13.786804 -13.786804 -0.19054056 -0.088077871 -0.16570013 -0.31784368 -13.786804 0 1599000 -13.786805 -13.786805 -0.10668954 -0.2898359 0.16090793 -0.19114066 -13.786805 0 1599100 -13.786806 -13.786806 -0.023193803 -0.10994955 -0.066393146 0.10676129 -13.786806 0 1599200 -13.786807 -13.786807 -0.027363933 -0.013083209 -0.031060565 -0.037948025 -13.786807 0 1599300 -13.786807 -13.786807 -0.00053945899 -0.00051779021 -0.00056300411 -0.00053758264 -13.786807 0 1599400 -13.786807 -13.786807 -9.7506698e-05 -3.3973429e-05 -0.00011265719 -0.00014588947 -13.786807 0 1599458 -13.786807 -13.786807 2.9687413e-08 4.084939e-06 -3.4265216e-06 -5.6935517e-07 -13.786807 0 Loop time of 10.7809 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7864256545 -13.7868070145 -13.7868070145 Force two-norm initial, final = 0.0931376 2.37837e-08 Force max component initial, final = 0.0887214 1.32253e-08 Final line search alpha, max atom move = 0.5 6.61266e-09 Iterations, force evaluations = 721 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.512 | 10.512 | 10.512 | 0.0 | 97.50 Neigh | 0.042158 | 0.042158 | 0.042158 | 0.0 | 0.39 Comm | 0.05985 | 0.05985 | 0.05985 | 0.0 | 0.56 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.01 Other | | 0.1662 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137139 ave 137139 max 137139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137139 Ave neighs/atom = 1182.23 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 : 1599458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599458 -13.781865 -13.781865 7.7994328 -3.6562594 4.0291404 23.025418 -13.781865 0 1599500 -13.782125 -13.782125 -1.7846165 -3.0985935 -1.4292659 -0.82599009 -13.782125 0 1599600 -13.782135 -13.782135 0.0081547886 0.0089590099 0.0070443017 0.0084610541 -13.782135 0 1599700 -13.782135 -13.782135 0.0060145598 0.0094383955 0.0054394676 0.0031658165 -13.782135 0 1599800 -13.782135 -13.782135 0.00068721049 -3.6232101e-05 0.0019889562 0.00010890736 -13.782135 0 1599819 -13.782135 -13.782135 1.1558192e-05 1.265138e-05 8.9679218e-06 1.3055274e-05 -13.782135 0 Loop time of 5.41263 on 1 procs for 361 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7818646661 -13.7821349529 -13.7821349529 Force two-norm initial, final = 0.0780618 5.32381e-07 Force max component initial, final = 0.0745403 1.27705e-07 Final line search alpha, max atom move = 0.5 6.38523e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2702 | 5.2702 | 5.2702 | 0.0 | 97.37 Neigh | 0.028687 | 0.028687 | 0.028687 | 0.0 | 0.53 Comm | 0.030228 | 0.030228 | 0.030228 | 0.0 | 0.56 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.01 Other | | 0.0831 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137115 ave 137115 max 137115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137115 Ave neighs/atom = 1182.03 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 : 1599819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599819 -13.778345 -13.778345 6.0448754 -2.7932948 3.0403091 17.887612 -13.778345 0 1599900 -13.778504 -13.778504 -0.47693758 -0.79783313 -0.51283187 -0.12014775 -13.778504 0 1600000 -13.778508 -13.778508 0.20514994 -0.0088490028 0.39991524 0.22438357 -13.778508 0 1600100 -13.778509 -13.778509 -0.098853215 -0.28166318 0.13948775 -0.15438422 -13.778509 0 1600200 -13.778509 -13.778509 -0.028757645 -0.041926447 0.019538066 -0.063884553 -13.778509 0 1600300 -13.778509 -13.778509 0.058142203 0.016374849 0.066803945 0.091247814 -13.778509 0 1600400 -13.778509 -13.778509 -0.0054929918 -0.0010924715 -0.0067408748 -0.008645629 -13.778509 0 1600500 -13.778509 -13.778509 0.0010801181 0.0013626366 -0.0044229493 0.006300667 -13.778509 0 1600600 -13.778509 -13.778509 -0.00015694589 0.0007264797 -0.00024041561 -0.00095690175 -13.778509 0 1600700 -13.778509 -13.778509 3.2707453e-06 -7.3241312e-06 -1.2671805e-05 2.9808172e-05 -13.778509 0 1600800 -13.778509 -13.778509 -1.3690997e-07 4.541149e-07 3.3439341e-06 -4.2087789e-06 -13.778509 0 1600900 -13.778509 -13.778509 1.3350586e-08 3.8135743e-08 -8.2622795e-09 1.0178295e-08 -13.778509 0 1601000 -13.778509 -13.778509 -4.5646919e-10 -2.9827299e-08 1.5119943e-08 1.3337948e-08 -13.778509 0 1601100 -13.778509 -13.778509 7.2076419e-08 1.1611973e-07 3.5943873e-08 6.4165659e-08 -13.778509 0 1601200 -13.778509 -13.778509 2.5519137e-08 -2.1171583e-08 2.1573673e-08 7.6155321e-08 -13.778509 0 1601270 -13.778509 -13.778509 -1.0662558e-08 2.9656663e-09 -2.4802048e-08 -1.0151292e-08 -13.778509 0 Loop time of 21.5966 on 1 procs for 1451 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.778345352 -13.7785094475 -13.7785094475 Force two-norm initial, final = 0.0605702 9.35837e-11 Force max component initial, final = 0.0579231 8.03284e-11 Final line search alpha, max atom move = 1 8.03284e-11 Iterations, force evaluations = 1451 2898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.115 | 21.115 | 21.115 | 0.0 | 97.77 Neigh | 0.028987 | 0.028987 | 0.028987 | 0.0 | 0.13 Comm | 0.11705 | 0.11705 | 0.11705 | 0.0 | 0.54 Output | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.00 Modify | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 0.01 Other | | 0.3333 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137099 ave 137099 max 137099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137099 Ave neighs/atom = 1181.89 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 : 1601270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601270 -13.775917 -13.775917 4.1841183 -1.8778122 2.0434914 12.386676 -13.775917 0 1601300 -13.775991 -13.775991 -0.093028435 -0.70175931 0.66335699 -0.24068299 -13.775991 0 1601400 -13.775996 -13.775996 -0.029504493 0.021898124 0.023952083 -0.13436369 -13.775996 0 1601500 -13.775996 -13.775996 -0.01412116 -0.022317741 -0.042520223 0.022474483 -13.775996 0 1601600 -13.775996 -13.775996 -0.045875004 -0.023754115 -0.06908427 -0.044786626 -13.775996 0 1601700 -13.775996 -13.775996 -0.001397806 -0.0040634741 -0.0052205626 0.0050906187 -13.775996 0 1601800 -13.775996 -13.775996 -0.00010907157 -0.0012053828 -0.00084048799 0.0017186561 -13.775996 0 1601900 -13.775996 -13.775996 3.4274669e-06 -1.7804902e-05 -1.6206421e-05 4.4293725e-05 -13.775996 0 1601956 -13.775996 -13.775996 1.2412902e-06 7.8777921e-07 5.1964032e-07 2.4164511e-06 -13.775996 0 Loop time of 10.2787 on 1 procs for 686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7759166938 -13.7759959147 -13.7759959147 Force two-norm initial, final = 0.0418811 1.00846e-08 Force max component initial, final = 0.0401187 7.82647e-09 Final line search alpha, max atom move = 1 7.82647e-09 Iterations, force evaluations = 686 1371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.038 | 10.038 | 10.038 | 0.0 | 97.66 Neigh | 0.021982 | 0.021982 | 0.021982 | 0.0 | 0.21 Comm | 0.05728 | 0.05728 | 0.05728 | 0.0 | 0.56 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.00 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.01 Other | | 0.1602 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137097 ave 137097 max 137097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137097 Ave neighs/atom = 1181.87 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 : 1601956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601956 -13.774595 -13.774595 2.2292552 -1.0699359 1.0837608 6.6739407 -13.774595 0 1602000 -13.774617 -13.774617 0.23602279 0.27014057 0.22512525 0.21280254 -13.774617 0 1602100 -13.774619 -13.774619 -0.026841135 -0.034256707 0.015511479 -0.061778175 -13.774619 0 1602200 -13.774619 -13.774619 0.0043383899 0.0020079094 0.014090733 -0.0030834725 -13.774619 0 1602300 -13.774619 -13.774619 0.014143648 0.0084737976 0.020372821 0.013584325 -13.774619 0 1602400 -13.774619 -13.774619 0.0040616499 0.011264505 0.0088062558 -0.0078858107 -13.774619 0 1602500 -13.774619 -13.774619 0.00048086422 -8.2744163e-05 0.00014082001 0.0013845168 -13.774619 0 1602600 -13.774619 -13.774619 -8.5398515e-05 -7.726703e-05 -5.9944834e-05 -0.00011898368 -13.774619 0 1602663 -13.774619 -13.774619 2.0464639e-05 2.0108512e-05 2.0634924e-05 2.065048e-05 -13.774619 0 Loop time of 10.56 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7745952306 -13.7746188962 -13.7746188962 Force two-norm initial, final = 0.0225931 1.55394e-07 Force max component initial, final = 0.0216192 6.68937e-08 Final line search alpha, max atom move = 0.5 3.34468e-08 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.314 | 10.314 | 10.314 | 0.0 | 97.67 Neigh | 0.022273 | 0.022273 | 0.022273 | 0.0 | 0.21 Comm | 0.058363 | 0.058363 | 0.058363 | 0.0 | 0.55 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.01 Other | | 0.1646 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137061 ave 137061 max 137061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137061 Ave neighs/atom = 1181.56 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602663 -13.774385 -13.774385 0.39906463 -0.14665334 0.18891773 1.1549295 -13.774385 0 1602700 -13.774386 -13.774386 -0.00043950598 -0.0086353817 -0.001638048 0.0089549118 -13.774386 0 1602800 -13.774386 -13.774386 -0.0018942198 0.0063498815 -0.0058148344 -0.0062177065 -13.774386 0 1602900 -13.774386 -13.774386 0.00082187483 -0.0002412507 0.002858267 -0.00015139185 -13.774386 0 1603000 -13.774386 -13.774386 4.1625902e-05 5.4316802e-05 4.8384028e-05 2.2176877e-05 -13.774386 0 1603023 -13.774386 -13.774386 -5.6098051e-09 -1.8291319e-07 9.0556998e-07 -7.3948621e-07 -13.774386 0 Loop time of 5.35398 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7743854167 -13.7743861087 -13.7743861087 Force two-norm initial, final = 0.00389013 8.21091e-09 Force max component initial, final = 0.00374152 2.93373e-09 Final line search alpha, max atom move = 0.5 1.46687e-09 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2415 | 5.2415 | 5.2415 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028889 | 0.028889 | 0.028889 | 0.0 | 0.54 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.01 Other | | 0.08322 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137051 ave 137051 max 137051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137051 Ave neighs/atom = 1181.47 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603023 -13.775288 -13.775288 -1.4333648 0.71368503 -0.68396644 -4.3298129 -13.775288 0 1603100 -13.775298 -13.775298 0.037071342 0.056291372 -0.080466107 0.13538876 -13.775298 0 1603200 -13.775298 -13.775298 -0.036079142 -0.050962931 -0.033696423 -0.02357807 -13.775298 0 1603300 -13.775298 -13.775298 -0.00069012499 0.00088331616 -0.001492329 -0.0014613621 -13.775298 0 1603400 -13.775298 -13.775298 -0.00023293514 -0.00034344393 -0.00037292772 1.7566239e-05 -13.775298 0 1603500 -13.775298 -13.775298 6.7633915e-06 -4.2897617e-05 -2.8934111e-05 9.2121902e-05 -13.775298 0 1603600 -13.775298 -13.775298 1.6424247e-06 4.1234021e-07 7.2085974e-07 3.794074e-06 -13.775298 0 1603695 -13.775298 -13.775298 -1.4212403e-07 -2.6181282e-07 -2.1811356e-07 5.3554289e-08 -13.775298 0 Loop time of 10.0159 on 1 procs for 672 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.775288128 -13.7752982968 -13.7752982968 Force two-norm initial, final = 0.0146535 1.7068e-09 Force max component initial, final = 0.0140271 8.48131e-10 Final line search alpha, max atom move = 1 8.48131e-10 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8 | 9.8 | 9.8 | 0.0 | 97.84 Neigh | 0.0036399 | 0.0036399 | 0.0036399 | 0.0 | 0.04 Comm | 0.054719 | 0.054719 | 0.054719 | 0.0 | 0.55 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.01 Other | | 0.1566 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137043 ave 137043 max 137043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137043 Ave neighs/atom = 1181.41 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603695 -13.7773 -13.7773 -3.1962602 1.5222841 -1.5365993 -9.5744654 -13.7773 0 1603700 -13.777333 -13.777333 2.6338466 3.8485619 6.4443038 -2.3913258 -13.777333 0 1603800 -13.777349 -13.777349 0.0033332698 -0.21147406 0.43246167 -0.2109878 -13.777349 0 1603900 -13.77735 -13.77735 -0.083671602 -0.1428251 0.045944358 -0.15413406 -13.77735 0 1604000 -13.777351 -13.777351 -0.009142696 -0.05261094 0.13054244 -0.10535959 -13.777351 0 1604100 -13.777351 -13.777351 -0.0092370787 -0.021709716 0.0065121279 -0.012513648 -13.777351 0 1604200 -13.777351 -13.777351 -0.0033573862 -0.0060216667 0.00093464193 -0.0049851338 -13.777351 0 1604300 -13.777351 -13.777351 -0.00097060652 -0.0016665904 -0.00044385065 -0.00080137849 -13.777351 0 1604400 -13.777351 -13.777351 -4.5036723e-05 -2.1728743e-05 -5.2180748e-05 -6.1200678e-05 -13.777351 0 1604500 -13.777351 -13.777351 -0.00056828696 -6.1668855e-05 -0.0010496042 -0.00059358786 -13.777351 0 1604600 -13.777351 -13.777351 0.00017709846 -0.00035167402 0.00082281225 6.0157156e-05 -13.777351 0 1604700 -13.777351 -13.777351 0.00083362219 0.00075584697 0.00088965511 0.00085536448 -13.777351 0 1604752 -13.777351 -13.777351 -4.7789849e-07 -7.4690811e-07 -2.1016348e-07 -4.7662388e-07 -13.777351 0 Loop time of 15.7248 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.777299961 -13.7773508616 -13.7773508616 Force two-norm initial, final = 0.0323902 2.21402e-07 Force max component initial, final = 0.0310163 5.20867e-08 Final line search alpha, max atom move = 0.5 2.60433e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.38 | 15.38 | 15.38 | 0.0 | 97.80 Neigh | 0.01488 | 0.01488 | 0.01488 | 0.0 | 0.09 Comm | 0.08514 | 0.08514 | 0.08514 | 0.0 | 0.54 Output | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.00 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.01 Other | | 0.2438 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137093 ave 137093 max 137093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137093 Ave neighs/atom = 1181.84 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 : 1604752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604752 -13.780409 -13.780409 -4.8577718 2.3119202 -2.3834483 -14.501787 -13.780409 0 1604800 -13.780524 -13.780524 -0.85161522 -1.3322331 -0.2428672 -0.9797454 -13.780524 0 1604900 -13.780529 -13.780529 0.055684912 0.13730045 0.080609353 -0.05085507 -13.780529 0 1605000 -13.780529 -13.780529 0.013430155 0.004574876 0.02514023 0.010575359 -13.780529 0 1605100 -13.780529 -13.780529 -0.0010669941 0.0041105784 -0.0051797656 -0.0021317952 -13.780529 0 1605200 -13.780529 -13.780529 -9.7856401e-06 -2.4040875e-05 -5.3235857e-05 4.7919812e-05 -13.780529 0 1605218 -13.780529 -13.780529 -8.6347908e-05 -0.00014666794 -0.00021141223 9.9036445e-05 -13.780529 0 Loop time of 6.92596 on 1 procs for 466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7804094245 -13.7805290954 -13.7805290954 Force two-norm initial, final = 0.0490954 8.99361e-07 Force max component initial, final = 0.0469726 6.84669e-07 Final line search alpha, max atom move = 1 6.84669e-07 Iterations, force evaluations = 466 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7545 | 6.7545 | 6.7545 | 0.0 | 97.52 Neigh | 0.025501 | 0.025501 | 0.025501 | 0.0 | 0.37 Comm | 0.038419 | 0.038419 | 0.038419 | 0.0 | 0.55 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.01 Other | | 0.107 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137061 ave 137061 max 137061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137061 Ave neighs/atom = 1181.56 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 : 1605218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605218 -13.784577 -13.784577 -6.4473502 2.973859 -3.2176221 -19.098288 -13.784577 0 1605300 -13.784786 -13.784786 0.094386229 1.5155652 -0.40566677 -0.82673978 -13.784786 0 1605400 -13.784788 -13.784788 0.082128733 0.015225014 0.20795633 0.023204853 -13.784788 0 1605500 -13.784788 -13.784788 0.051126628 0.032230043 0.10045583 0.02069401 -13.784788 0 1605600 -13.784788 -13.784788 -2.1533202e-05 0.0084262706 0.0017885073 -0.010279378 -13.784788 0 1605700 -13.784788 -13.784788 -0.0078536679 -0.0034662776 -0.012370913 -0.0077238135 -13.784788 0 1605800 -13.784788 -13.784788 0.0023231275 0.0058698704 -0.00069074525 0.0017902574 -13.784788 0 1605900 -13.784788 -13.784788 -1.8381459e-05 0.00034903376 -0.00047555448 7.1376334e-05 -13.784788 0 1606000 -13.784788 -13.784788 0.00030107924 0.00070029165 -0.00039158755 0.00059453363 -13.784788 0 1606100 -13.784788 -13.784788 2.3062912e-06 -1.4081266e-06 3.9436572e-06 4.383343e-06 -13.784788 0 1606200 -13.784788 -13.784788 2.1031396e-07 2.0920443e-07 1.2544415e-07 2.9629329e-07 -13.784788 0 1606300 -13.784788 -13.784788 2.73892e-09 1.1180971e-08 6.6512279e-09 -9.6154387e-09 -13.784788 0 1606350 -13.784788 -13.784788 -5.6838969e-10 -1.57994e-09 -4.8456812e-10 3.5933903e-10 -13.784788 0 Loop time of 16.8673 on 1 procs for 1132 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7845773031 -13.7847880201 -13.7847880201 Force two-norm initial, final = 0.0646542 5.5018e-12 Force max component initial, final = 0.0618496 5.11511e-12 Final line search alpha, max atom move = 1 5.11511e-12 Iterations, force evaluations = 1132 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.472 | 16.472 | 16.472 | 0.0 | 97.65 Neigh | 0.04062 | 0.04062 | 0.04062 | 0.0 | 0.24 Comm | 0.092373 | 0.092373 | 0.092373 | 0.0 | 0.55 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.00 Modify | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 0.01 Other | | 0.2612 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136981 ave 136981 max 136981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136981 Ave neighs/atom = 1180.87 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 : 1606350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606350 -13.78971 -13.78971 -7.8105948 3.6534158 -4.079518 -23.005682 -13.78971 0 1606400 -13.790005 -13.790005 -0.23454253 -0.10506196 0.29472115 -0.89328678 -13.790005 0 1606500 -13.790021 -13.790021 -0.0061123063 0.043014018 0.058945813 -0.12029675 -13.790021 0 1606600 -13.790021 -13.790021 -0.056801025 -0.066867855 -0.12547947 0.021944252 -13.790021 0 1606700 -13.790021 -13.790021 0.011995324 0.056034425 0.001891883 -0.021940336 -13.790021 0 1606800 -13.790022 -13.790022 0.0064838 -0.0010936365 0.015821725 0.0047233119 -13.790022 0 1606900 -13.790022 -13.790022 0.0040692771 0.010727986 0.017332463 -0.015852617 -13.790022 0 1607000 -13.790022 -13.790022 0.00024615471 0.00053077381 0.00015037947 5.7310845e-05 -13.790022 0 1607100 -13.790022 -13.790022 5.7584327e-05 -4.5448359e-06 0.00026001735 -8.2719535e-05 -13.790022 0 1607200 -13.790022 -13.790022 4.9733887e-07 3.18409e-07 -9.3885562e-07 2.1124632e-06 -13.790022 0 1607300 -13.790022 -13.790022 -1.3062735e-09 5.739412e-09 8.4270012e-10 -1.0500933e-08 -13.790022 0 1607400 -13.790022 -13.790022 2.1772031e-09 -9.3735023e-10 7.8798057e-09 -4.108462e-10 -13.790022 0 1607500 -13.790022 -13.790022 2.6839848e-10 -3.8344296e-10 5.1204058e-10 6.7659781e-10 -13.790022 0 1607600 -13.790022 -13.790022 -2.7305281e-11 1.2795419e-10 -4.3492386e-11 -1.6637765e-10 -13.790022 0 1607645 -13.790022 -13.790022 8.328375e-11 -2.1565345e-10 -2.1092704e-10 6.7643174e-10 -13.790022 0 Loop time of 19.2812 on 1 procs for 1295 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7897100368 -13.7900215969 -13.7900215969 Force two-norm initial, final = 0.0780204 2.41128e-12 Force max component initial, final = 0.0744854 2.19015e-12 Final line search alpha, max atom move = 1 2.19015e-12 Iterations, force evaluations = 1295 2587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.838 | 18.838 | 18.838 | 0.0 | 97.70 Neigh | 0.037268 | 0.037268 | 0.037268 | 0.0 | 0.19 Comm | 0.1058 | 0.1058 | 0.1058 | 0.0 | 0.55 Output | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.00 Modify | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.01 Other | | 0.2984 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137109 ave 137109 max 137109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137109 Ave neighs/atom = 1181.97 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 : 1607645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607645 -13.795608 -13.795608 -8.7478461 4.3136356 -4.832779 -25.724395 -13.795608 0 1607700 -13.795991 -13.795991 -0.32213784 -0.33721207 -1.0857926 0.4565911 -13.795991 0 1607800 -13.796007 -13.796007 0.18167256 0.24739584 0.15396169 0.14366015 -13.796007 0 1607900 -13.796007 -13.796007 0.23214539 0.17747478 0.16643634 0.35252504 -13.796007 0 1608000 -13.796007 -13.796007 0.0095243781 0.011863685 0.0044344367 0.012275012 -13.796007 0 1608100 -13.796007 -13.796007 0.020932414 0.044141417 0.02132839 -0.0026725659 -13.796007 0 1608200 -13.796007 -13.796007 0.0010823271 -0.021442781 0.02725169 -0.0025619281 -13.796007 0 1608300 -13.796007 -13.796007 -0.0047171753 0.00607567 -0.0183 -0.0019271956 -13.796007 0 1608400 -13.796007 -13.796007 -0.00043716043 -0.00024087721 -0.00049473779 -0.00057586628 -13.796007 0 1608500 -13.796007 -13.796007 1.4918796e-05 2.3736055e-05 2.8351925e-06 1.8185139e-05 -13.796007 0 1608600 -13.796007 -13.796007 -6.9710022e-07 2.5971172e-07 -2.0334426e-06 -3.1756974e-07 -13.796007 0 1608700 -13.796007 -13.796007 -3.5151021e-09 1.6891055e-08 -2.0524803e-08 -6.9115582e-09 -13.796007 0 1608799 -13.796007 -13.796007 6.9880634e-12 -4.7628853e-11 -1.2472278e-10 1.9331582e-10 -13.796007 0 Loop time of 17.2617 on 1 procs for 1154 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7956081987 -13.7960071586 -13.7960071586 Force two-norm initial, final = 0.0875146 8.2513e-13 Force max component initial, final = 0.0832632 6.25741e-13 Final line search alpha, max atom move = 1 6.25741e-13 Iterations, force evaluations = 1154 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.823 | 16.823 | 16.823 | 0.0 | 97.46 Neigh | 0.070539 | 0.070539 | 0.070539 | 0.0 | 0.41 Comm | 0.097646 | 0.097646 | 0.097646 | 0.0 | 0.57 Output | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.00 Modify | 0.0010674 | 0.0010674 | 0.0010674 | 0.0 | 0.01 Other | | 0.2686 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137125 ave 137125 max 137125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137125 Ave neighs/atom = 1182.11 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608799 -13.801888 -13.801888 -9.1220438 4.8637296 -5.5068221 -26.723039 -13.801888 0 1608800 -13.801907 -13.801907 3.967577 7.955113 3.9245135 0.023104587 -13.801907 0 1608900 -13.802321 -13.802321 0.32848467 0.25347061 0.1604893 0.57149412 -13.802321 0 1609000 -13.802325 -13.802325 -0.035825259 0.064720806 -0.047628938 -0.12456765 -13.802325 0 1609100 -13.802326 -13.802326 -0.075738775 -0.062032988 -0.30416006 0.13897673 -13.802326 0 1609200 -13.802326 -13.802326 0.0092938544 0.014131798 0.0096067938 0.0041429716 -13.802326 0 1609300 -13.802326 -13.802326 -0.0040534626 0.010989072 -0.0082599747 -0.014889485 -13.802326 0 1609400 -13.802326 -13.802326 -4.4725296e-05 4.9568306e-05 -0.00042584595 0.00024210176 -13.802326 0 1609407 -13.802326 -13.802326 9.5649364e-05 7.0060032e-05 9.4965404e-05 0.00012192266 -13.802326 0 Loop time of 9.13055 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 = -13.8018881539 -13.8023262982 -13.8023262982 Force two-norm initial, final = 0.0914112 6.00908e-07 Force max component initial, final = 0.0864674 3.94527e-07 Final line search alpha, max atom move = 1 3.94527e-07 Iterations, force evaluations = 608 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8718 | 8.8718 | 8.8718 | 0.0 | 97.17 Neigh | 0.063257 | 0.063257 | 0.063257 | 0.0 | 0.69 Comm | 0.052622 | 0.052622 | 0.052622 | 0.0 | 0.58 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.00 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.01 Other | | 0.1421 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137173 ave 137173 max 137173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137173 Ave neighs/atom = 1182.53 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 : 1609407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609407 -13.807883 -13.807883 -8.5571383 5.3305829 -5.9978948 -25.004103 -13.807883 0 1609500 -13.808266 -13.808266 -0.1142027 -0.041321617 -0.81094706 0.50966057 -13.808266 0 1609600 -13.80827 -13.80827 -0.034961853 -0.11225518 -0.11569069 0.12306032 -13.80827 0 1609700 -13.80827 -13.80827 -0.0060582957 -0.030520741 -0.027843436 0.040189291 -13.80827 0 1609800 -13.80827 -13.80827 0.043279923 0.0065049992 0.094711699 0.028623072 -13.80827 0 1609900 -13.80827 -13.80827 -0.0081558971 -0.022900319 0.026322915 -0.027890288 -13.80827 0 1610000 -13.80827 -13.80827 -0.012415392 -0.039633424 -0.0023316499 0.0047188968 -13.80827 0 1610100 -13.80827 -13.80827 0.0027307937 -0.00069699243 0.0049856804 0.0039036932 -13.80827 0 1610200 -13.80827 -13.80827 0.00036503814 0.00056100994 0.00016131402 0.00037279046 -13.80827 0 1610300 -13.80827 -13.80827 -5.9795522e-05 -3.1565795e-05 -9.2992626e-05 -5.4828145e-05 -13.80827 0 1610400 -13.80827 -13.80827 3.2755152e-05 3.8177133e-05 3.4731593e-05 2.5356729e-05 -13.80827 0 1610500 -13.80827 -13.80827 -7.7337601e-07 -1.409071e-06 -3.3814114e-07 -5.7291592e-07 -13.80827 0 1610600 -13.80827 -13.80827 -5.0200592e-08 1.236697e-08 -1.3265169e-07 -3.031706e-08 -13.80827 0 1610700 -13.80827 -13.80827 -3.8864196e-09 -1.8270164e-08 7.0897432e-09 -4.7883837e-10 -13.80827 0 1610800 -13.80827 -13.80827 -7.8547058e-10 7.3676368e-09 -1.1773052e-08 2.0490039e-09 -13.80827 0 1610816 -13.80827 -13.80827 2.6235554e-09 2.5205048e-09 2.6785828e-09 2.6715787e-09 -13.80827 0 Loop time of 21.0495 on 1 procs for 1409 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8078832046 -13.808270224 -13.808270224 Force two-norm initial, final = 0.0865665 1.73139e-11 Force max component initial, final = 0.0808786 8.66247e-12 Final line search alpha, max atom move = 0.5 4.33124e-12 Iterations, force evaluations = 1409 2813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.538 | 20.538 | 20.538 | 0.0 | 97.57 Neigh | 0.064177 | 0.064177 | 0.064177 | 0.0 | 0.30 Comm | 0.11754 | 0.11754 | 0.11754 | 0.0 | 0.56 Output | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.00 Modify | 0.0013258 | 0.0013258 | 0.0013258 | 0.0 | 0.01 Other | | 0.3275 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137246 ave 137246 max 137246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137246 Ave neighs/atom = 1183.16 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610816 -13.812576 -13.812576 -6.5065413 5.6562212 -6.0331247 -19.142721 -13.812576 0 1610900 -13.812801 -13.812801 -0.16152729 -0.23221405 0.16247435 -0.41484217 -13.812801 0 1611000 -13.812806 -13.812806 0.028042188 -0.0018076607 0.03588615 0.050048075 -13.812806 0 1611100 -13.812806 -13.812806 -0.041008297 -0.047466553 -0.024400504 -0.051157835 -13.812806 0 1611200 -13.812806 -13.812806 0.0019553618 0.0045626526 0.0057974384 -0.0044940056 -13.812806 0 1611300 -13.812806 -13.812806 0.0013570995 0.00066425516 0.00012600298 0.0032810403 -13.812806 0 1611400 -13.812806 -13.812806 2.2184673e-06 8.6475612e-06 -2.8035338e-05 2.6043178e-05 -13.812806 0 1611500 -13.812806 -13.812806 -7.4010004e-06 -1.7765761e-05 -3.2195206e-06 -1.2177192e-06 -13.812806 0 1611600 -13.812806 -13.812806 2.8409901e-09 7.3184958e-08 -2.8026444e-08 -3.6635544e-08 -13.812806 0 1611700 -13.812806 -13.812806 2.3740746e-08 3.1113207e-08 -3.1850641e-08 7.1959673e-08 -13.812806 0 1611800 -13.812806 -13.812806 -1.0576581e-08 3.8202538e-09 -8.7526632e-09 -2.6797335e-08 -13.812806 0 1611826 -13.812806 -13.812806 -5.0322145e-10 1.3690038e-08 -8.6536889e-09 -6.5460134e-09 -13.812806 0 Loop time of 15.1032 on 1 procs for 1010 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8125762708 -13.8128057445 -13.8128057445 Force two-norm initial, final = 0.0686601 5.68151e-11 Force max component initial, final = 0.0619006 4.42505e-11 Final line search alpha, max atom move = 1 4.42505e-11 Iterations, force evaluations = 1010 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.742 | 14.742 | 14.742 | 0.0 | 97.61 Neigh | 0.041162 | 0.041162 | 0.041162 | 0.0 | 0.27 Comm | 0.084326 | 0.084326 | 0.084326 | 0.0 | 0.56 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.01 Other | | 0.2347 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137342 ave 137342 max 137342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137342 Ave neighs/atom = 1183.98 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 : 1611826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611826 -13.814694 -13.814694 -2.7774697 5.6987605 -5.4848997 -8.5462698 -13.814694 0 1611900 -13.81474 -13.81474 -0.07683494 -0.046956286 -0.10312308 -0.080425454 -13.81474 0 1612000 -13.814741 -13.814741 -0.047114938 -0.11061891 -0.001448284 -0.029277625 -13.814741 0 1612100 -13.814741 -13.814741 0.012797632 0.015244532 0.015199719 0.0079486464 -13.814741 0 1612200 -13.814741 -13.814741 -6.336972e-05 -0.026505796 0.015918565 0.010397122 -13.814741 0 1612300 -13.814741 -13.814741 -0.00053038095 0.00046263156 -0.0012824638 -0.0007713106 -13.814741 0 1612400 -13.814741 -13.814741 0.0013077203 0.00054195293 0.0028449855 0.00053622238 -13.814741 0 1612500 -13.814741 -13.814741 0.00012111904 -9.0703952e-06 0.00016729888 0.00020512865 -13.814741 0 1612532 -13.814741 -13.814741 -1.3962882e-07 -1.0088483e-07 -1.3102602e-07 -1.869756e-07 -13.814741 0 Loop time of 10.5927 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8146943533 -13.8147409283 -13.8147409283 Force two-norm initial, final = 0.0380871 3.87502e-08 Force max component initial, final = 0.0276294 1.07485e-08 Final line search alpha, max atom move = 0.5 5.37426e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.356 | 10.356 | 10.356 | 0.0 | 97.77 Neigh | 0.015051 | 0.015051 | 0.015051 | 0.0 | 0.14 Comm | 0.057339 | 0.057339 | 0.057339 | 0.0 | 0.54 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.01 Other | | 0.1632 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137310 ave 137310 max 137310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137310 Ave neighs/atom = 1183.71 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 : 1612532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612532 -13.813176 -13.813176 2.433513 5.2579178 -4.4267273 6.4693485 -13.813176 0 1612600 -13.813201 -13.813201 0.28604186 0.063878067 0.56778557 0.22646193 -13.813201 0 1612700 -13.813202 -13.813202 -0.0030920184 0.0060557311 -0.14452267 0.12919088 -13.813202 0 1612800 -13.813202 -13.813202 0.00072373587 -0.0101577 0.00457723 0.0077516772 -13.813202 0 1612887 -13.813202 -13.813202 -1.1499809e-06 -4.9222888e-05 5.8217162e-05 -1.2444216e-05 -13.813202 0 Loop time of 5.30406 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8131761153 -13.8132018178 -13.8132018178 Force two-norm initial, final = 0.0308338 9.71767e-07 Force max component initial, final = 0.020913 2.0269e-07 Final line search alpha, max atom move = 0.5 1.01345e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1897 | 5.1897 | 5.1897 | 0.0 | 97.84 Neigh | 0.0035942 | 0.0035942 | 0.0035942 | 0.0 | 0.07 Comm | 0.028457 | 0.028457 | 0.028457 | 0.0 | 0.54 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.01 Other | | 0.08183 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137350 ave 137350 max 137350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137350 Ave neighs/atom = 1184.05 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612887 -13.807874 -13.807874 8.132346 4.2245895 -2.8155923 22.988041 -13.807874 0 1612900 -13.808106 -13.808106 -0.39353953 0.53301131 -0.25165872 -1.4619712 -13.808106 0 1613000 -13.808164 -13.808164 -0.035475546 -0.033569549 -0.069307532 -0.0035495578 -13.808164 0 1613100 -13.808164 -13.808164 0.0013782269 0.0056890307 -0.01082901 0.00927466 -13.808164 0 1613200 -13.808164 -13.808164 -0.0027813619 0.002718337 -0.004933325 -0.0061290976 -13.808164 0 1613300 -13.808164 -13.808164 0.00078226263 0.00082158891 0.00076115584 0.00076404314 -13.808164 0 1613400 -13.808164 -13.808164 -6.7879772e-05 3.9843897e-05 0.00020288289 -0.00044636611 -13.808164 0 1613418 -13.808164 -13.808164 -0.00072191329 -0.001042894 -0.00043443427 -0.00068841158 -13.808164 0 Loop time of 7.96153 on 1 procs for 531 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8078742927 -13.8081639349 -13.8081639349 Force two-norm initial, final = 0.0777036 4.37014e-06 Force max component initial, final = 0.0743173 3.37241e-06 Final line search alpha, max atom move = 1 3.37241e-06 Iterations, force evaluations = 531 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7446 | 7.7446 | 7.7446 | 0.0 | 97.28 Neigh | 0.048594 | 0.048594 | 0.048594 | 0.0 | 0.61 Comm | 0.044888 | 0.044888 | 0.044888 | 0.0 | 0.56 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.00 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.01 Other | | 0.1227 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137310 ave 137310 max 137310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137310 Ave neighs/atom = 1183.71 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 : 1613418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613418 -13.799785 -13.799785 12.791198 2.6973252 -1.2488333 36.925101 -13.799785 0 1613500 -13.800484 -13.800484 0.12984218 0.78417261 -0.16663557 -0.22801049 -13.800484 0 1613600 -13.800489 -13.800489 0.0074365152 -0.027327537 -0.034414126 0.084051209 -13.800489 0 1613700 -13.80049 -13.80049 0.011782698 0.082253163 0.01186178 -0.058766851 -13.80049 0 1613800 -13.80049 -13.80049 -0.012649273 -0.016717075 -0.019314425 -0.0019163201 -13.80049 0 1613900 -13.80049 -13.80049 -0.0045669507 -0.022619288 -0.0088634095 0.017781845 -13.80049 0 1614000 -13.80049 -13.80049 -0.001629771 0.0050347523 -0.0038360191 -0.0060880462 -13.80049 0 1614100 -13.80049 -13.80049 -0.00089983968 -0.00041400714 -0.00067117747 -0.0016143344 -13.80049 0 1614139 -13.80049 -13.80049 -3.9798116e-06 6.7734112e-06 -9.4013643e-06 -9.3114816e-06 -13.80049 0 Loop time of 10.7821 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7997847596 -13.8004896947 -13.8004896947 Force two-norm initial, final = 0.122362 8.47984e-07 Force max component initial, final = 0.119404 1.82825e-07 Final line search alpha, max atom move = 0.5 9.14125e-08 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.515 | 10.515 | 10.515 | 0.0 | 97.52 Neigh | 0.040645 | 0.040645 | 0.040645 | 0.0 | 0.38 Comm | 0.060218 | 0.060218 | 0.060218 | 0.0 | 0.56 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.01 Other | | 0.1658 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137294 ave 137294 max 137294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137294 Ave neighs/atom = 1183.57 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 : 1614139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614139 -13.790392 -13.790392 15.518443 1.0096927 -0.0094994559 45.555134 -13.790392 0 1614200 -13.791394 -13.791394 -0.11297174 0.17084148 -0.32235498 -0.18740171 -13.791394 0 1614300 -13.791418 -13.791418 0.30788668 0.12510249 0.39697239 0.40158517 -13.791418 0 1614400 -13.791418 -13.791418 -0.0060588386 -0.025564855 -0.0026873428 0.010075682 -13.791418 0 1614500 -13.791418 -13.791418 -0.0021132015 0.0016257496 -0.0037215578 -0.0042437962 -13.791418 0 1614600 -13.791418 -13.791418 -0.00053652712 -0.00085677703 0.00021032604 -0.00096313036 -13.791418 0 1614700 -13.791418 -13.791418 -6.365027e-06 -1.9511802e-05 -2.203098e-06 2.6198192e-06 -13.791418 0 1614800 -13.791418 -13.791418 -2.2401578e-07 -3.6361923e-07 -5.502809e-07 2.4185278e-07 -13.791418 0 1614851 -13.791418 -13.791418 -1.7856795e-08 -1.7645508e-08 -1.8680414e-08 -1.7244464e-08 -13.791418 0 Loop time of 10.6913 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7903923777 -13.7914179111 -13.7914179111 Force two-norm initial, final = 0.150513 2.98119e-10 Force max component initial, final = 0.147368 6.12537e-11 Final line search alpha, max atom move = 0.5 3.06268e-11 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.404 | 10.404 | 10.404 | 0.0 | 97.31 Neigh | 0.060048 | 0.060048 | 0.060048 | 0.0 | 0.56 Comm | 0.060843 | 0.060843 | 0.060843 | 0.0 | 0.57 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.01 Other | | 0.1654 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137182 ave 137182 max 137182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137182 Ave neighs/atom = 1182.6 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 : 1614851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614851 -13.780902 -13.780902 16.335261 -0.48968329 0.74950715 48.74596 -13.780902 0 1614900 -13.781994 -13.781994 -1.7139776 -0.12834534 -3.3498163 -1.6637711 -13.781994 0 1615000 -13.782038 -13.782038 0.0077851134 0.01095418 -0.06229053 0.07469169 -13.782038 0 1615100 -13.782038 -13.782038 -0.013741856 -0.001466103 -0.072177178 0.032417711 -13.782038 0 1615200 -13.782038 -13.782038 -0.011420038 -0.0061922949 -0.039423509 0.01135569 -13.782038 0 1615300 -13.782038 -13.782038 0.0053411914 0.0045964237 0.0045178871 0.0069092633 -13.782038 0 1615400 -13.782038 -13.782038 0.00094629836 0.000550879 0.0017870225 0.00050099361 -13.782038 0 1615500 -13.782038 -13.782038 0.00012595937 0.0019278484 -0.00070631777 -0.00084365254 -13.782038 0 1615557 -13.782038 -13.782038 4.7156252e-07 8.2691533e-08 -5.9142177e-06 7.2462137e-06 -13.782038 0 Loop time of 10.601 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7809020792 -13.7820384803 -13.7820384803 Force two-norm initial, final = 0.161022 5.15988e-07 Force max component initial, final = 0.157767 1.23265e-07 Final line search alpha, max atom move = 0.5 6.16325e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.307 | 10.307 | 10.307 | 0.0 | 97.22 Neigh | 0.06864 | 0.06864 | 0.06864 | 0.0 | 0.65 Comm | 0.060557 | 0.060557 | 0.060557 | 0.0 | 0.57 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.00 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.01 Other | | 0.1643 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137086 ave 137086 max 137086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137086 Ave neighs/atom = 1181.78 Neighbor list builds = 37 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 : 1615557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615557 -13.77202 -13.77202 15.683705 -1.6740974 1.100467 47.624744 -13.77202 0 1615600 -13.773044 -13.773044 -0.40258977 -0.74140219 -0.42526308 -0.041104046 -13.773044 0 1615700 -13.773083 -13.773083 0.12969459 0.10242141 -0.26321603 0.54987839 -13.773083 0 1615800 -13.773087 -13.773087 0.10272157 0.16477638 0.0755611 0.067827216 -13.773087 0 1615900 -13.773088 -13.773088 -0.26187072 -0.34521111 -0.33403767 -0.10636338 -13.773088 0 1616000 -13.773089 -13.773089 0.0012285931 0.0056911628 -0.004484357 0.0024789734 -13.773089 0 1616100 -13.773089 -13.773089 9.7476343e-05 -0.0011537833 0.0011156221 0.00033059024 -13.773089 0 1616200 -13.773089 -13.773089 0.00029067649 0.00029942869 0.00039226278 0.000180338 -13.773089 0 1616263 -13.773089 -13.773089 -1.2239105e-08 1.0770757e-07 -7.1776217e-08 -7.2648667e-08 -13.773089 0 Loop time of 10.5976 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7720200901 -13.773088653 -13.773088653 Force two-norm initial, final = 0.157427 4.43091e-08 Force max component initial, final = 0.154219 8.48583e-09 Final line search alpha, max atom move = 0.5 4.24291e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.301 | 10.301 | 10.301 | 0.0 | 97.20 Neigh | 0.070487 | 0.070487 | 0.070487 | 0.0 | 0.67 Comm | 0.061233 | 0.061233 | 0.061233 | 0.0 | 0.58 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.01 Other | | 0.1637 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137028 ave 137028 max 137028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137028 Ave neighs/atom = 1181.28 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616263 -13.764082 -13.764082 14.293848 -2.2756974 1.2054988 43.951742 -13.764082 0 1616300 -13.76493 -13.76493 0.33064977 0.06067958 1.1054921 -0.17422241 -13.76493 0 1616400 -13.764984 -13.764984 0.15611963 0.21455386 -0.083316511 0.33712156 -13.764984 0 1616500 -13.764986 -13.764986 0.13711565 -0.13313774 0.30633353 0.23815115 -13.764986 0 1616600 -13.764986 -13.764986 -0.093295717 -0.14965392 -0.057806704 -0.07242653 -13.764986 0 1616700 -13.764986 -13.764986 -0.024403344 -0.017843176 -0.022050536 -0.033316319 -13.764986 0 1616800 -13.764986 -13.764986 0.0066651501 -0.00022313253 0.00246647 0.017752113 -13.764986 0 1616900 -13.764986 -13.764986 0.0004644981 0.003569678 0.0024300244 -0.0046062081 -13.764986 0 1617000 -13.764986 -13.764986 -0.00081811037 0.0010592356 0.00082990706 -0.0043434737 -13.764986 0 1617100 -13.764986 -13.764986 -0.00074629353 -0.0032379931 0.00086321937 0.00013589319 -13.764986 0 1617200 -13.764986 -13.764986 0.00099391354 -0.00038205615 0.00066093322 0.0027028636 -13.764986 0 1617300 -13.764986 -13.764986 0.00020575702 0.0012277158 -0.00074241842 0.00013197364 -13.764986 0 1617400 -13.764986 -13.764986 -0.00034899279 -0.00027878699 -0.00046692841 -0.00030126296 -13.764986 0 1617500 -13.764986 -13.764986 -4.1098997e-06 -2.162334e-06 -1.8755951e-06 -8.2917701e-06 -13.764986 0 1617600 -13.764986 -13.764986 -1.087411e-07 9.4163213e-08 5.1914323e-07 -9.3952975e-07 -13.764986 0 1617671 -13.764986 -13.764986 -1.3841998e-10 2.0608249e-10 -4.2761347e-10 -1.9372898e-10 -13.764986 0 Loop time of 21.0261 on 1 procs for 1408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7640821899 -13.7649860602 -13.7649860602 Force two-norm initial, final = 0.145399 2.41729e-11 Force max component initial, final = 0.1424 4.18439e-12 Final line search alpha, max atom move = 0.5 2.09219e-12 Iterations, force evaluations = 1408 2812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.524 | 20.524 | 20.524 | 0.0 | 97.61 Neigh | 0.05524 | 0.05524 | 0.05524 | 0.0 | 0.26 Comm | 0.1162 | 0.1162 | 0.1162 | 0.0 | 0.55 Output | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.00 Modify | 0.0013235 | 0.0013235 | 0.0013235 | 0.0 | 0.01 Other | | 0.3282 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136995 ave 136995 max 136995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136995 Ave neighs/atom = 1180.99 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 : 1617671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617671 -13.757222 -13.757222 12.511418 -2.5225946 1.1769629 38.879887 -13.757222 0 1617700 -13.757871 -13.757871 0.015247325 0.12154961 0.93187871 -1.0076863 -13.757871 0 1617800 -13.75792 -13.75792 0.10228425 0.36597777 -0.21595759 0.15683257 -13.75792 0 1617900 -13.757923 -13.757923 0.04978708 -0.1384534 0.13579148 0.15202316 -13.757923 0 1618000 -13.757925 -13.757925 0.11245718 0.3220908 -0.056319335 0.071600079 -13.757925 0 1618100 -13.757928 -13.757928 0.0040686321 0.027784431 -0.011993232 -0.0035853031 -13.757928 0 1618200 -13.757928 -13.757928 0.01641719 0.022673704 0.0087708194 0.017807047 -13.757928 0 1618300 -13.757928 -13.757928 -0.0059030235 -0.0070365217 -0.01500043 0.0043278814 -13.757928 0 1618400 -13.757928 -13.757928 -0.0049434768 -0.0016253674 -0.0057517945 -0.0074532685 -13.757928 0 1618500 -13.757928 -13.757928 0.0034890532 8.666279e-05 0.0041326245 0.0062478721 -13.757928 0 1618600 -13.757928 -13.757928 -0.0025886001 -0.0012575626 -0.0030552299 -0.0034530076 -13.757928 0 1618700 -13.757928 -13.757928 0.0025431172 0.0023040451 0.003291585 0.0020337217 -13.757928 0 1618800 -13.757928 -13.757928 -0.00035265519 -9.2518293e-06 -0.00020077128 -0.00084794244 -13.757928 0 1618900 -13.757928 -13.757928 -2.8182118e-06 5.0235894e-08 -2.0186295e-06 -6.4862417e-06 -13.757928 0 1619000 -13.757928 -13.757928 -1.6332944e-08 1.4002087e-10 -1.3181154e-08 -3.5957697e-08 -13.757928 0 1619087 -13.757928 -13.757928 6.1640679e-11 3.7185679e-11 9.5002712e-11 5.2733647e-11 -13.757928 0 Loop time of 21.1399 on 1 procs for 1416 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7572216755 -13.7579276989 -13.7579276989 Force two-norm initial, final = 0.12872 4.8423e-13 Force max component initial, final = 0.12603 3.08076e-13 Final line search alpha, max atom move = 1 3.08076e-13 Iterations, force evaluations = 1416 2828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.657 | 20.657 | 20.657 | 0.0 | 97.71 Neigh | 0.036529 | 0.036529 | 0.036529 | 0.0 | 0.17 Comm | 0.11585 | 0.11585 | 0.11585 | 0.0 | 0.55 Output | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.00 Modify | 0.0013256 | 0.0013256 | 0.0013256 | 0.0 | 0.01 Other | | 0.3291 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136941 ave 136941 max 136941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136941 Ave neighs/atom = 1180.53 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 : 1619087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619087 -13.751467 -13.751467 10.539675 -2.4974081 1.0584614 33.057971 -13.751467 0 1619100 -13.75188 -13.75188 0.26192448 0.59915294 0.70874369 -0.5221232 -13.75188 0 1619200 -13.751969 -13.751969 -0.1218319 -0.25954735 0.10931851 -0.21526685 -13.751969 0 1619300 -13.751981 -13.751981 -0.24214213 -0.16896241 -0.5251409 -0.0323231 -13.751981 0 1619400 -13.751981 -13.751981 -0.011878082 0.0946517 -0.034273583 -0.096012364 -13.751981 0 1619500 -13.751981 -13.751981 0.033978482 0.027855265 0.043587065 0.030493117 -13.751981 0 1619600 -13.751981 -13.751981 0.0025549444 0.0035617247 -0.0009328744 0.005035983 -13.751981 0 1619700 -13.751981 -13.751981 -0.00032483518 0.00037377536 -0.00095674414 -0.00039153675 -13.751981 0 1619793 -13.751981 -13.751981 -7.592546e-09 2.5028948e-06 6.4337115e-06 -8.959384e-06 -13.751981 0 Loop time of 10.5231 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7514673931 -13.7519813553 -13.7519813553 Force two-norm initial, final = 0.109535 1.08845e-06 Force max component initial, final = 0.107206 2.34802e-07 Final line search alpha, max atom move = 0.5 1.17401e-07 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.261 | 10.261 | 10.261 | 0.0 | 97.51 Neigh | 0.040067 | 0.040067 | 0.040067 | 0.0 | 0.38 Comm | 0.058526 | 0.058526 | 0.058526 | 0.0 | 0.56 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.01 Other | | 0.1628 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136917 ave 136917 max 136917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136917 Ave neighs/atom = 1180.32 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 : 1619793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619793 -13.746801 -13.746801 8.5458997 -2.2840209 0.8990705 27.022649 -13.746801 0 1619800 -13.747033 -13.747033 0.48112938 -0.68791134 -0.49454723 2.6258467 -13.747033 0 1619900 -13.747148 -13.747148 -0.034066635 -0.036813325 -0.034248647 -0.031137932 -13.747148 0 1620000 -13.747148 -13.747148 -0.029624321 -0.018244148 -0.093587035 0.022958221 -13.747148 0 1620100 -13.747148 -13.747148 0.013545101 0.0085259442 0.016750559 0.0153588 -13.747148 0 1620200 -13.747148 -13.747148 -0.0013039822 -0.0042014632 -0.0033667344 0.0036562509 -13.747148 0 1620300 -13.747148 -13.747148 -0.00081735155 -0.001014488 -0.0018295667 0.00039200013 -13.747148 0 1620400 -13.747148 -13.747148 -4.7744796e-05 -4.6321765e-05 -6.4365783e-05 -3.2546839e-05 -13.747148 0 1620499 -13.747148 -13.747148 -7.814836e-10 -2.5485881e-08 2.8946862e-08 -5.8054318e-09 -13.747148 0 Loop time of 10.5298 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7468012156 -13.7471479653 -13.7471479653 Force two-norm initial, final = 0.0896064 5.77158e-09 Force max component initial, final = 0.0876684 1.2011e-09 Final line search alpha, max atom move = 0.5 6.00548e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.268 | 10.268 | 10.268 | 0.0 | 97.51 Neigh | 0.040307 | 0.040307 | 0.040307 | 0.0 | 0.38 Comm | 0.058413 | 0.058413 | 0.058413 | 0.0 | 0.55 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.00 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.01 Other | | 0.1625 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136861 ave 136861 max 136861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136861 Ave neighs/atom = 1179.84 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 : 1620499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620499 -13.743188 -13.743188 6.5741457 -1.9238525 0.67494393 20.971346 -13.743188 0 1620500 -13.743199 -13.743199 -4.0161815 -5.1948129 -4.4039011 -2.4498303 -13.743199 0 1620600 -13.743398 -13.743398 0.017994292 -0.29799747 0.14744353 0.20453682 -13.743398 0 1620700 -13.743399 -13.743399 0.12698736 0.043484569 0.27705152 0.060425983 -13.743399 0 1620800 -13.7434 -13.7434 -0.048750379 -0.061416485 -0.012748852 -0.072085798 -13.7434 0 1620900 -13.7434 -13.7434 0.00071135393 -0.00084179154 0.0019260323 0.001049821 -13.7434 0 1621000 -13.7434 -13.7434 0.00012187461 -0.0031315845 0.0035771665 -7.9958191e-05 -13.7434 0 1621100 -13.7434 -13.7434 -0.0014472358 -0.00069639994 -0.0027474743 -0.00089783299 -13.7434 0 1621200 -13.7434 -13.7434 -0.00033499274 0.00038208298 -4.4930142e-06 -0.0013825682 -13.7434 0 1621300 -13.7434 -13.7434 -0.0013381943 -0.0022919354 -0.0021294502 0.00040680291 -13.7434 0 1621322 -13.7434 -13.7434 -0.00044626148 -0.00080915233 -0.00056923301 3.9600895e-05 -13.7434 0 Loop time of 12.2378 on 1 procs for 823 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7431878673 -13.7433995975 -13.7433995975 Force two-norm initial, final = 0.0695865 3.24526e-06 Force max component initial, final = 0.0680588 2.62671e-06 Final line search alpha, max atom move = 1 2.62671e-06 Iterations, force evaluations = 823 1643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.963 | 11.963 | 11.963 | 0.0 | 97.75 Neigh | 0.018263 | 0.018263 | 0.018263 | 0.0 | 0.15 Comm | 0.066283 | 0.066283 | 0.066283 | 0.0 | 0.54 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.00 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.01 Other | | 0.1893 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136781 ave 136781 max 136781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136781 Ave neighs/atom = 1179.15 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 : 1621322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621322 -13.740589 -13.740589 4.7091067 -1.4463307 0.49428906 15.079362 -13.740589 0 1621400 -13.740697 -13.740697 0.11839285 -0.013422387 -0.21282926 0.5814302 -13.740697 0 1621500 -13.740698 -13.740698 0.047301808 0.054215085 0.12467232 -0.036981978 -13.740698 0 1621600 -13.740699 -13.740699 0.049966183 0.077839115 -0.083621314 0.15568075 -13.740699 0 1621700 -13.740699 -13.740699 0.231377 0.2947084 0.25820285 0.14121975 -13.740699 0 1621800 -13.7407 -13.7407 0.00055028732 0.0015701065 0.00040037803 -0.00031962251 -13.7407 0 1621900 -13.7407 -13.7407 5.5537552e-05 9.3812848e-05 -0.00014320227 0.00021600208 -13.7407 0 1622000 -13.7407 -13.7407 3.5627572e-05 1.4616852e-05 0.00013136597 -3.9100105e-05 -13.7407 0 1622028 -13.7407 -13.7407 -2.3513249e-07 -1.9563919e-07 -2.8961267e-07 -2.201456e-07 -13.7407 0 Loop time of 10.5287 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7405885289 -13.7406995516 -13.7406995516 Force two-norm initial, final = 0.0500575 4.66237e-08 Force max component initial, final = 0.0489501 1.24956e-08 Final line search alpha, max atom move = 0.5 6.24778e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.28 | 10.28 | 10.28 | 0.0 | 97.64 Neigh | 0.026095 | 0.026095 | 0.026095 | 0.0 | 0.25 Comm | 0.058537 | 0.058537 | 0.058537 | 0.0 | 0.56 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.01 Other | | 0.1634 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136789 ave 136789 max 136789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136789 Ave neighs/atom = 1179.22 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 : 1622028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622028 -13.738973 -13.738973 2.8978164 -0.93739965 0.29719782 9.3336509 -13.738973 0 1622100 -13.739016 -13.739016 0.082507285 0.018394972 0.38060129 -0.15147441 -13.739016 0 1622200 -13.739016 -13.739016 0.008602121 -0.0057357432 0.022485404 0.0090567027 -13.739016 0 1622300 -13.739016 -13.739016 -0.0076305043 -0.019640698 0.01476959 -0.018020405 -13.739016 0 1622400 -13.739016 -13.739016 0.000148509 0.0011667758 0.001354385 -0.0020756337 -13.739016 0 1622500 -13.739016 -13.739016 -0.0002223169 -0.00019361592 -0.00029012815 -0.00018320663 -13.739016 0 1622532 -13.739016 -13.739016 0.00030197292 0.00030485011 0.00022751262 0.00037355604 -13.739016 0 Loop time of 7.5185 on 1 procs for 504 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7389726414 -13.7390159607 -13.7390159607 Force two-norm initial, final = 0.0309993 1.74395e-06 Force max component initial, final = 0.0303044 1.21286e-06 Final line search alpha, max atom move = 1 1.21286e-06 Iterations, force evaluations = 504 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3444 | 7.3444 | 7.3444 | 0.0 | 97.68 Neigh | 0.014826 | 0.014826 | 0.014826 | 0.0 | 0.20 Comm | 0.041516 | 0.041516 | 0.041516 | 0.0 | 0.55 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.00 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.01 Other | | 0.1171 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136797 ave 136797 max 136797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136797 Ave neighs/atom = 1179.28 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 : 1622532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622532 -13.738319 -13.738319 1.191315 -0.34497812 0.1160234 3.8028997 -13.738319 0 1622600 -13.738326 -13.738326 -0.028027781 -0.38709641 0.082935472 0.2200776 -13.738326 0 1622700 -13.738326 -13.738326 0.00096030842 0.01519821 0.007653723 -0.019971007 -13.738326 0 1622800 -13.738326 -13.738326 -0.0025646811 -0.0022802577 -0.0011454367 -0.004268349 -13.738326 0 1622887 -13.738326 -13.738326 -4.1305325e-08 -6.1316656e-08 1.5162796e-07 -2.1422728e-07 -13.738326 0 Loop time of 5.28169 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7383190414 -13.7383263185 -13.7383263185 Force two-norm initial, final = 0.0126176 1.85602e-07 Force max component initial, final = 0.0123487 3.91553e-08 Final line search alpha, max atom move = 0.5 1.95776e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1628 | 5.1628 | 5.1628 | 0.0 | 97.75 Neigh | 0.0074039 | 0.0074039 | 0.0074039 | 0.0 | 0.14 Comm | 0.028768 | 0.028768 | 0.028768 | 0.0 | 0.54 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.01 Other | | 0.08232 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136815 ave 136815 max 136815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136815 Ave neighs/atom = 1179.44 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622887 -13.738619 -13.738619 -0.50400518 0.1579189 -0.066941471 -1.602993 -13.738619 0 1622900 -13.738621 -13.738621 -0.011971345 -0.15899774 0.067250776 0.055832932 -13.738621 0 1623000 -13.738621 -13.738621 -0.0043577992 -0.004699813 -0.0018051643 -0.0065684203 -13.738621 0 1623100 -13.738621 -13.738621 -0.0010903782 -0.0014429406 -0.001175566 -0.00065262804 -13.738621 0 1623200 -13.738621 -13.738621 -8.6039706e-06 -9.6008254e-06 -2.3879016e-05 7.6679293e-06 -13.738621 0 1623219 -13.738621 -13.738621 1.4457002e-05 1.1388362e-05 1.8823285e-05 1.315936e-05 -13.738621 0 Loop time of 4.92531 on 1 procs for 332 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7386194733 -13.7386207896 -13.7386207896 Force two-norm initial, final = 0.00532429 9.07839e-08 Force max component initial, final = 0.00520546 6.11244e-08 Final line search alpha, max atom move = 1 6.11244e-08 Iterations, force evaluations = 332 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8213 | 4.8213 | 4.8213 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026685 | 0.026685 | 0.026685 | 0.0 | 0.54 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.01 Other | | 0.07691 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136735 ave 136735 max 136735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136735 Ave neighs/atom = 1178.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623219 -13.739879 -13.739879 -2.1102755 0.69920655 -0.22216194 -6.807871 -13.739879 0 1623300 -13.739902 -13.739902 -0.094690277 -0.10816949 0.15538485 -0.33128619 -13.739902 0 1623400 -13.739903 -13.739903 -0.13941119 -0.11978092 -0.17714407 -0.1213086 -13.739903 0 1623500 -13.739903 -13.739903 0.023584682 0.030472751 -0.010579024 0.050860321 -13.739903 0 1623600 -13.739903 -13.739903 -0.006692649 0.022578027 0.030632177 -0.073288151 -13.739903 0 1623700 -13.739903 -13.739903 -0.0013372272 -8.0859577e-05 -0.0034034458 -0.00052737622 -13.739903 0 1623800 -13.739903 -13.739903 -1.1609693e-05 -0.0006722215 -4.3972301e-05 0.00068136472 -13.739903 0 1623900 -13.739903 -13.739903 1.4309066e-06 6.0270893e-07 1.6589856e-06 2.0310252e-06 -13.739903 0 1623935 -13.739903 -13.739903 -6.1797169e-08 -4.5148596e-08 -1.1285097e-07 -2.7391945e-08 -13.739903 0 Loop time of 10.6631 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7398788178 -13.7399033174 -13.7399033174 Force two-norm initial, final = 0.0226205 5.43727e-09 Force max component initial, final = 0.022107 1.45677e-09 Final line search alpha, max atom move = 0.5 7.28385e-10 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.426 | 10.426 | 10.426 | 0.0 | 97.78 Neigh | 0.011089 | 0.011089 | 0.011089 | 0.0 | 0.10 Comm | 0.058611 | 0.058611 | 0.058611 | 0.0 | 0.55 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.00 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.01 Other | | 0.1661 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136775 ave 136775 max 136775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136775 Ave neighs/atom = 1179.09 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 : 1623935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623935 -13.742116 -13.742116 -3.7458208 1.1837928 -0.42166663 -11.999588 -13.742116 0 1624000 -13.74219 -13.74219 -0.2051239 -0.049584774 0.33644608 -0.90223301 -13.74219 0 1624100 -13.742192 -13.742192 -0.14385278 -0.089320346 -0.091080428 -0.25115757 -13.742192 0 1624200 -13.742192 -13.742192 0.083001897 0.069684085 0.067516874 0.11180473 -13.742192 0 1624300 -13.742192 -13.742192 -0.044517083 -0.081530705 0.01611263 -0.068133174 -13.742192 0 1624400 -13.742193 -13.742193 -0.0021826107 -0.029777041 -0.0073167309 0.03054594 -13.742193 0 1624500 -13.742193 -13.742193 -0.00071206484 0.0071933992 -0.0029384218 -0.006391172 -13.742193 0 1624600 -13.742193 -13.742193 -0.00036495416 -0.0033803665 -0.00077007232 0.0030555764 -13.742193 0 1624700 -13.742193 -13.742193 0.00013453405 0.00014906287 0.00015542142 9.9117855e-05 -13.742193 0 1624800 -13.742193 -13.742193 -5.750674e-06 -1.5689609e-05 -1.5871156e-06 2.4702378e-08 -13.742193 0 1624900 -13.742193 -13.742193 9.4759393e-09 6.3146874e-07 3.4979254e-07 -9.5283346e-07 -13.742193 0 1624995 -13.742193 -13.742193 1.8532372e-11 -1.5369865e-09 -1.0265654e-09 2.619149e-09 -13.742193 0 Loop time of 15.7487 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.742115793 -13.7421925078 -13.7421925078 Force two-norm initial, final = 0.0398479 4.03063e-11 Force max component initial, final = 0.0389623 8.50429e-12 Final line search alpha, max atom move = 0.5 4.25214e-12 Iterations, force evaluations = 1060 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.396 | 15.396 | 15.396 | 0.0 | 97.76 Neigh | 0.021866 | 0.021866 | 0.021866 | 0.0 | 0.14 Comm | 0.085764 | 0.085764 | 0.085764 | 0.0 | 0.54 Output | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.00 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.01 Other | | 0.2442 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136815 ave 136815 max 136815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136815 Ave neighs/atom = 1179.44 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 : 1624995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624995 -13.745359 -13.745359 -5.3037841 1.6050476 -0.54595768 -16.970442 -13.745359 0 1625000 -13.745462 -13.745462 -4.2054052 -2.0384638 -1.2193449 -9.3584068 -13.745462 0 1625100 -13.745509 -13.745509 0.30079948 0.07880983 0.64793785 0.17565078 -13.745509 0 1625200 -13.745513 -13.745513 -0.17315313 -0.037422413 -0.26866472 -0.21337226 -13.745513 0 1625300 -13.745514 -13.745514 -0.21811133 -0.41405305 0.054257426 -0.29453836 -13.745514 0 1625400 -13.745516 -13.745516 0.016146981 0.14129139 -0.052361603 -0.040488847 -13.745516 0 1625500 -13.745516 -13.745516 -6.193014e-05 -8.062573e-05 0.00082038471 -0.00092554939 -13.745516 0 1625600 -13.745516 -13.745516 0.00039565807 0.00011580122 0.00075792653 0.00031324645 -13.745516 0 1625700 -13.745516 -13.745516 -1.4220199e-08 -1.0680428e-07 5.1331985e-07 -4.4917618e-07 -13.745516 0 1625711 -13.745516 -13.745516 2.7695109e-07 1.8516915e-07 6.4527241e-07 4.1171639e-10 -13.745516 0 Loop time of 10.6452 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7453589455 -13.7455162024 -13.7455162024 Force two-norm initial, final = 0.0563322 2.38837e-08 Force max component initial, final = 0.0550936 4.29748e-09 Final line search alpha, max atom move = 0.5 2.14874e-09 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.397 | 10.397 | 10.397 | 0.0 | 97.67 Neigh | 0.024065 | 0.024065 | 0.024065 | 0.0 | 0.23 Comm | 0.058433 | 0.058433 | 0.058433 | 0.0 | 0.55 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.01 Other | | 0.165 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136787 ave 136787 max 136787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136787 Ave neighs/atom = 1179.2 Neighbor list builds = 13 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 : 1625711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625711 -13.749643 -13.749643 -6.9432954 1.8700311 -0.745257 -21.95466 -13.749643 0 1625800 -13.749908 -13.749908 -0.25074966 -0.10281137 -0.21911921 -0.4303184 -13.749908 0 1625900 -13.749909 -13.749909 0.02303204 0.019972558 -0.010084477 0.059208038 -13.749909 0 1626000 -13.749909 -13.749909 0.036491325 0.032963173 -0.037728416 0.11423922 -13.749909 0 1626100 -13.74991 -13.74991 0.020526222 0.011763217 0.040322037 0.0094934106 -13.74991 0 1626200 -13.74991 -13.74991 0.013422245 0.0048063978 0.028111375 0.0073489627 -13.74991 0 1626300 -13.74991 -13.74991 0.0038495269 0.0090212034 -0.0072883595 0.0098157368 -13.74991 0 1626400 -13.74991 -13.74991 0.00028771193 0.00031799814 0.00066415531 -0.00011901765 -13.74991 0 1626500 -13.74991 -13.74991 -0.00053606849 -0.00061032759 -0.00019623652 -0.00080164137 -13.74991 0 1626573 -13.74991 -13.74991 -2.0625334e-06 -3.7740101e-06 -2.9088242e-06 4.9523398e-07 -13.74991 0 Loop time of 12.8493 on 1 procs for 862 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7496431945 -13.7499101927 -13.7499101927 Force two-norm initial, final = 0.072808 2.23713e-08 Force max component initial, final = 0.0712581 1.22452e-08 Final line search alpha, max atom move = 0.5 6.12259e-09 Iterations, force evaluations = 862 1723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.529 | 12.529 | 12.529 | 0.0 | 97.51 Neigh | 0.047061 | 0.047061 | 0.047061 | 0.0 | 0.37 Comm | 0.071666 | 0.071666 | 0.071666 | 0.0 | 0.56 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.01 Other | | 0.2004 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136723 ave 136723 max 136723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136723 Ave neighs/atom = 1178.65 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 : 1626573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626573 -13.755005 -13.755005 -8.4749768 2.0449579 -0.84672551 -26.623163 -13.755005 0 1626600 -13.755369 -13.755369 -0.2962583 -0.39123475 -0.018059624 -0.47948053 -13.755369 0 1626700 -13.755404 -13.755404 -0.22916562 -0.44208332 -0.0691443 -0.17626922 -13.755404 0 1626800 -13.755407 -13.755407 -0.038268149 -0.0013516023 -0.0065757801 -0.10687706 -13.755407 0 1626900 -13.755407 -13.755407 -0.060063779 -0.05919089 -0.063937867 -0.05706258 -13.755407 0 1627000 -13.755407 -13.755407 0.019002358 0.041804981 0.0020968567 0.013105237 -13.755407 0 1627100 -13.755407 -13.755407 0.00038255185 1.1344347e-05 0.00075286478 0.00038344643 -13.755407 0 1627200 -13.755407 -13.755407 1.3766974e-05 -3.7639475e-06 2.7193445e-05 1.7871424e-05 -13.755407 0 1627300 -13.755407 -13.755407 8.2945648e-07 1.1917068e-06 1.3959145e-06 -9.9251918e-08 -13.755407 0 1627389 -13.755407 -13.755407 -5.5730438e-08 -9.0041305e-08 -3.5113246e-08 -4.2036764e-08 -13.755407 0 Loop time of 12.1919 on 1 procs for 816 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7550046594 -13.7554073465 -13.7554073465 Force two-norm initial, final = 0.088229 3.5422e-10 Force max component initial, final = 0.0863844 2.92038e-10 Final line search alpha, max atom move = 1 2.92038e-10 Iterations, force evaluations = 816 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.881 | 11.881 | 11.881 | 0.0 | 97.45 Neigh | 0.051498 | 0.051498 | 0.051498 | 0.0 | 0.42 Comm | 0.069071 | 0.069071 | 0.069071 | 0.0 | 0.57 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.00 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.01 Other | | 0.1896 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136811 ave 136811 max 136811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136811 Ave neighs/atom = 1179.41 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 : 1627389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627389 -13.761461 -13.761461 -9.9967374 2.0555199 -0.966051 -31.079681 -13.761461 0 1627400 -13.761908 -13.761908 -10.17813 -10.157813 -10.042321 -10.334257 -13.761908 0 1627500 -13.762019 -13.762019 0.15153062 0.14496746 0.16379065 0.14583376 -13.762019 0 1627600 -13.762022 -13.762022 -0.088672095 -0.22670234 -0.0034586274 -0.035855317 -13.762022 0 1627700 -13.762022 -13.762022 0.0486445 -0.0017650123 0.0097141851 0.13798433 -13.762022 0 1627761 -13.762022 -13.762022 -6.4005879e-06 9.5089319e-05 -8.5290596e-05 -2.9000487e-05 -13.762022 0 Loop time of 5.60016 on 1 procs for 372 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7614613639 -13.7620217043 -13.7620217043 Force two-norm initial, final = 0.102912 1.23203e-06 Force max component initial, final = 0.100807 3.08274e-07 Final line search alpha, max atom move = 0.5 1.54137e-07 Iterations, force evaluations = 372 743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4206 | 5.4206 | 5.4206 | 0.0 | 96.79 Neigh | 0.059101 | 0.059101 | 0.059101 | 0.0 | 1.06 Comm | 0.033321 | 0.033321 | 0.033321 | 0.0 | 0.59 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.00 Modify | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.01 Other | | 0.0866 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136955 ave 136955 max 136955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136955 Ave neighs/atom = 1180.65 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 : 1627761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627761 -13.768991 -13.768991 -11.354859 1.9096025 -1.0133656 -34.960814 -13.768991 0 1627800 -13.769657 -13.769657 -0.36971882 0.42174724 -0.45180875 -1.0790949 -13.769657 0 1627900 -13.769716 -13.769716 0.44907017 0.18577393 0.21598997 0.94544661 -13.769716 0 1628000 -13.769718 -13.769718 -0.077389516 -0.047363283 -0.093974869 -0.090830395 -13.769718 0 1628100 -13.769718 -13.769718 0.10035935 0.074639975 0.14796014 0.07847793 -13.769718 0 1628200 -13.769718 -13.769718 -0.0065265916 -0.0074253742 0.0010809773 -0.013235378 -13.769718 0 1628300 -13.769718 -13.769718 -0.0044168893 -0.0011926585 -0.0076319354 -0.0044260742 -13.769718 0 1628400 -13.769718 -13.769718 -0.0038195659 0.0027757895 -0.0057329085 -0.0085015787 -13.769718 0 1628492 -13.769718 -13.769718 -0.004400639 -0.0042631677 -0.0040330959 -0.0049056534 -13.769718 0 Loop time of 11.0092 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 = -13.7689911186 -13.7697184103 -13.7697184103 Force two-norm initial, final = 0.11568 2.51401e-05 Force max component initial, final = 0.113347 1.59051e-05 Final line search alpha, max atom move = 1 1.59051e-05 Iterations, force evaluations = 731 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.689 | 10.689 | 10.689 | 0.0 | 97.09 Neigh | 0.084613 | 0.084613 | 0.084613 | 0.0 | 0.77 Comm | 0.063831 | 0.063831 | 0.063831 | 0.0 | 0.58 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.01 Other | | 0.1708 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137026 ave 137026 max 137026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137026 Ave neighs/atom = 1181.26 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 : 1628492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628492 -13.777481 -13.777481 -12.484763 1.5245353 -0.96562251 -38.0132 -13.777481 0 1628500 -13.778087 -13.778087 -6.1058886 -16.593533 -15.273776 13.549643 -13.778087 0 1628600 -13.778358 -13.778358 0.70887348 0.53479893 2.0923108 -0.50048931 -13.778358 0 1628700 -13.778361 -13.778361 -0.050825821 -0.020579734 -0.070262425 -0.061635304 -13.778361 0 1628800 -13.778361 -13.778361 -0.0001920509 -0.0040239829 -0.0040811836 0.0075290138 -13.778361 0 1628900 -13.778361 -13.778361 0.00052000536 0.0021514587 0.0022775525 -0.0028689951 -13.778361 0 1628959 -13.778361 -13.778361 -6.1629849e-05 1.0815311e-05 1.7615907e-05 -0.00021332076 -13.778361 0 Loop time of 7.02186 on 1 procs for 467 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7774808735 -13.7783606114 -13.7783606114 Force two-norm initial, final = 0.125682 8.10079e-07 Force max component initial, final = 0.123184 6.91307e-07 Final line search alpha, max atom move = 1 6.91307e-07 Iterations, force evaluations = 467 931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8015 | 6.8015 | 6.8015 | 0.0 | 96.86 Neigh | 0.069574 | 0.069574 | 0.069574 | 0.0 | 0.99 Comm | 0.041695 | 0.041695 | 0.041695 | 0.0 | 0.59 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.01 Other | | 0.1084 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137024 ave 137024 max 137024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137024 Ave neighs/atom = 1181.24 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 : 1628959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628959 -13.786658 -13.786658 -13.161426 0.83331956 -0.73279218 -39.584805 -13.786658 0 1629000 -13.787569 -13.787569 -1.0667772 -0.19737043 -1.131574 -1.8713871 -13.787569 0 1629100 -13.787628 -13.787628 -0.24453022 -0.51543367 -0.11177355 -0.10638345 -13.787628 0 1629200 -13.787632 -13.787632 0.0093252189 0.12174509 -0.014948524 -0.078820907 -13.787632 0 1629300 -13.787632 -13.787632 0.0082548576 0.0067219526 0.0043710414 0.013671579 -13.787632 0 1629400 -13.787632 -13.787632 -0.0015731817 -0.0024080648 0.0016428472 -0.0039543274 -13.787632 0 1629500 -13.787632 -13.787632 -2.1705653e-06 9.473105e-06 -6.8867322e-06 -9.0980688e-06 -13.787632 0 1629600 -13.787632 -13.787632 6.7706467e-07 -1.5003088e-05 2.2855822e-05 -5.8215398e-06 -13.787632 0 1629675 -13.787632 -13.787632 -2.7757471e-08 -4.4377885e-08 -7.9547973e-08 4.0653444e-08 -13.787632 0 Loop time of 10.7704 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7866575026 -13.7876323345 -13.7876323345 Force two-norm initial, final = 0.130788 1.10624e-09 Force max component initial, final = 0.128211 2.57526e-10 Final line search alpha, max atom move = 0.5 1.28763e-10 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.444 | 10.444 | 10.444 | 0.0 | 96.97 Neigh | 0.095569 | 0.095569 | 0.095569 | 0.0 | 0.89 Comm | 0.06294 | 0.06294 | 0.06294 | 0.0 | 0.58 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.01 Other | | 0.1671 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137190 ave 137190 max 137190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137190 Ave neighs/atom = 1182.67 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 : 1629675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629675 -13.795985 -13.795985 -13.132759 -0.29524197 -0.28457552 -38.818459 -13.795985 0 1629700 -13.796829 -13.796829 -0.54081815 -0.38667105 -1.374692 0.13890864 -13.796829 0 1629800 -13.796934 -13.796934 0.035002732 1.376619 -1.0798294 -0.19178134 -13.796934 0 1629900 -13.796936 -13.796936 0.0001955337 -0.0039052757 0.0022100689 0.0022818079 -13.796936 0 1630000 -13.796936 -13.796936 0.0050550007 0.0077998853 0.0082466883 -0.0008815714 -13.796936 0 1630100 -13.796936 -13.796936 -0.0058386817 -0.030058422 0.019753065 -0.0072106874 -13.796936 0 1630200 -13.796936 -13.796936 0.0052699149 -0.021561073 0.026955072 0.010415745 -13.796936 0 1630300 -13.796936 -13.796936 0.0041712548 0.0022606593 0.0047045675 0.0055485378 -13.796936 0 1630400 -13.796936 -13.796936 0.00013087913 -0.00012006972 0.00027888632 0.00023382078 -13.796936 0 1630403 -13.796936 -13.796936 2.0850874e-05 7.6530901e-05 -9.0463701e-06 -4.9319084e-06 -13.796936 0 Loop time of 10.9053 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.7959846368 -13.7969358119 -13.7969358119 Force two-norm initial, final = 0.128216 4.31725e-07 Force max component initial, final = 0.125662 2.47589e-07 Final line search alpha, max atom move = 0.5 1.23794e-07 Iterations, force evaluations = 728 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.6 | 10.6 | 10.6 | 0.0 | 97.20 Neigh | 0.074163 | 0.074163 | 0.074163 | 0.0 | 0.68 Comm | 0.061983 | 0.061983 | 0.061983 | 0.0 | 0.57 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.01 Other | | 0.1679 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137230 ave 137230 max 137230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137230 Ave neighs/atom = 1183.02 Neighbor list builds = 41 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 : 1630403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630403 -13.804559 -13.804559 -11.837529 -1.626785 0.58097704 -34.46678 -13.804559 0 1630500 -13.805313 -13.805313 -0.073029063 0.13298657 -0.01674986 -0.3353239 -13.805313 0 1630600 -13.805314 -13.805314 0.017713769 0.0080261154 0.0039445658 0.041170627 -13.805314 0 1630700 -13.805314 -13.805314 -0.020597706 -0.020767176 -0.008176421 -0.032849521 -13.805314 0 1630800 -13.805314 -13.805314 -0.00017785934 -0.0047105699 0.0047496359 -0.00057264407 -13.805314 0 1630900 -13.805314 -13.805314 -5.2778383e-05 -0.00018971439 -7.319523e-05 0.00010457447 -13.805314 0 1630977 -13.805314 -13.805314 4.247672e-05 4.1469897e-05 3.1572241e-05 5.4388022e-05 -13.805314 0 Loop time of 8.62778 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8045590407 -13.805314123 -13.805314123 Force two-norm initial, final = 0.113985 2.56498e-07 Force max component initial, final = 0.111519 1.7599e-07 Final line search alpha, max atom move = 1 1.7599e-07 Iterations, force evaluations = 574 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3719 | 8.3719 | 8.3719 | 0.0 | 97.03 Neigh | 0.072334 | 0.072334 | 0.072334 | 0.0 | 0.84 Comm | 0.050072 | 0.050072 | 0.050072 | 0.0 | 0.58 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.01 Other | | 0.1327 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137238 ave 137238 max 137238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137238 Ave neighs/atom = 1183.09 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 : 1630977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630977 -13.811128 -13.811128 -9.000529 -3.2015607 1.8767636 -25.67679 -13.811128 0 1631000 -13.811491 -13.811491 0.40866537 0.41472312 0.37815661 0.43311638 -13.811491 0 1631100 -13.811538 -13.811538 -0.96100261 -1.0167854 -1.6453947 -0.22082769 -13.811538 0 1631200 -13.811541 -13.811541 -0.050792363 -0.072929464 -0.041580845 -0.037866782 -13.811541 0 1631300 -13.811542 -13.811542 0.00046803426 -0.0066432639 0.0039966747 0.0040506919 -13.811542 0 1631400 -13.811542 -13.811542 -0.0014755155 0.004579594 0.00050825041 -0.0095143909 -13.811542 0 1631500 -13.811542 -13.811542 -0.0054942176 -0.0073354494 -0.0056624909 -0.0034847125 -13.811542 0 1631600 -13.811542 -13.811542 0.0013214913 0.0012360054 -0.00080257633 0.003531045 -13.811542 0 1631683 -13.811542 -13.811542 -1.1483205e-07 6.8913253e-07 -1.2955782e-06 2.6194949e-07 -13.811542 0 Loop time of 10.5617 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8111284738 -13.8115417058 -13.8115417058 Force two-norm initial, final = 0.0856608 2.38418e-07 Force max component initial, final = 0.0830421 4.93787e-08 Final line search alpha, max atom move = 0.5 2.46893e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.304 | 10.304 | 10.304 | 0.0 | 97.56 Neigh | 0.036466 | 0.036466 | 0.036466 | 0.0 | 0.35 Comm | 0.058319 | 0.058319 | 0.058319 | 0.0 | 0.55 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.01 Other | | 0.1624 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137230 ave 137230 max 137230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137230 Ave neighs/atom = 1183.02 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 : 1631683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631683 -13.814436 -13.814436 -4.5238877 -4.6836218 3.5331709 -12.421212 -13.814436 0 1631700 -13.814518 -13.814518 -0.64451548 -0.12362685 -1.08423 -0.72568956 -13.814518 0 1631800 -13.814531 -13.814531 0.30489088 0.31783088 0.38677882 0.21006294 -13.814531 0 1631900 -13.814531 -13.814531 -0.024752123 -0.024933977 -0.025342503 -0.023979889 -13.814531 0 1632000 -13.814531 -13.814531 0.037443931 0.031076715 0.020088626 0.061166453 -13.814531 0 1632100 -13.814531 -13.814531 -0.001168129 -0.00058600885 -0.001765539 -0.0011528392 -13.814531 0 1632200 -13.814531 -13.814531 -0.00020078929 0.00011893077 -0.00054804509 -0.00017325356 -13.814531 0 1632300 -13.814531 -13.814531 -3.5164947e-06 3.0793869e-06 -1.0710279e-05 -2.9185924e-06 -13.814531 0 1632387 -13.814531 -13.814531 -6.7981397e-09 2.8877753e-08 -4.4007024e-08 -5.2651484e-09 -13.814531 0 Loop time of 10.505 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8144364387 -13.8145311109 -13.8145311109 Force two-norm initial, final = 0.0452071 3.46675e-10 Force max component initial, final = 0.0401593 1.42247e-10 Final line search alpha, max atom move = 0.5 7.11235e-11 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.267 | 10.267 | 10.267 | 0.0 | 97.73 Neigh | 0.01829 | 0.01829 | 0.01829 | 0.0 | 0.17 Comm | 0.057077 | 0.057077 | 0.057077 | 0.0 | 0.54 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.01 Other | | 0.1619 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137302 ave 137302 max 137302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137302 Ave neighs/atom = 1183.64 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 : 1632387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632387 -13.813911 -13.813911 0.79762019 -5.7361354 5.1856275 2.9433685 -13.813911 0 1632400 -13.813917 -13.813917 0.0041016772 -0.024746263 -0.098225165 0.13527646 -13.813917 0 1632500 -13.813919 -13.813919 0.00071865939 0.0069592585 -0.012078887 0.0072756064 -13.813919 0 1632600 -13.813919 -13.813919 -0.0065836446 -0.010012986 -0.0034972864 -0.0062406613 -13.813919 0 1632698 -13.813919 -13.813919 -2.6932923e-06 4.4363515e-08 -1.0076176e-06 -7.1166228e-06 -13.813919 0 Loop time of 4.64292 on 1 procs for 311 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8139110606 -13.8139185326 -13.8139185326 Force two-norm initial, final = 0.0268225 3.54967e-08 Force max component initial, final = 0.0185429 2.30051e-08 Final line search alpha, max atom move = 0.5 1.15025e-08 Iterations, force evaluations = 311 621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5456 | 4.5456 | 4.5456 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025102 | 0.025102 | 0.025102 | 0.0 | 0.54 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Other | | 0.07176 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137422 ave 137422 max 137422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137422 Ave neighs/atom = 1184.67 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632698 -13.810126 -13.810126 5.6436134 -6.232243 6.4326158 16.730467 -13.810126 0 1632700 -13.810137 -13.810137 -0.18782142 1.0747456 0.50815927 -2.1463691 -13.810137 0 1632800 -13.810284 -13.810284 0.0039361981 0.010795346 -0.044744799 0.045758048 -13.810284 0 1632900 -13.810285 -13.810285 -0.013654926 -0.039218679 0.021677992 -0.023424091 -13.810285 0 1633000 -13.810285 -13.810285 0.03778022 0.063308716 0.023424105 0.026607839 -13.810285 0 1633100 -13.810285 -13.810285 0.0036826515 0.00092905904 0.0093045764 0.00081431894 -13.810285 0 1633200 -13.810285 -13.810285 6.1489043e-05 1.4372589e-05 2.1892012e-05 0.00014820253 -13.810285 0 1633300 -13.810285 -13.810285 8.4662125e-06 1.0103977e-05 -2.7945816e-06 1.8089242e-05 -13.810285 0 1633400 -13.810285 -13.810285 5.1602954e-07 3.5896347e-07 9.3759899e-07 2.5152617e-07 -13.810285 0 1633403 -13.810285 -13.810285 1.0045334e-08 1.910104e-07 -8.5758956e-08 -7.5115445e-08 -13.810285 0 Loop time of 10.5643 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8101256488 -13.8102847854 -13.8102847854 Force two-norm initial, final = 0.0623984 9.14528e-10 Force max component initial, final = 0.054085 6.17706e-10 Final line search alpha, max atom move = 0.5 3.08853e-10 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.308 | 10.308 | 10.308 | 0.0 | 97.58 Neigh | 0.03303 | 0.03303 | 0.03303 | 0.0 | 0.31 Comm | 0.058789 | 0.058789 | 0.058789 | 0.0 | 0.56 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.00 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.01 Other | | 0.1632 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137390 ave 137390 max 137390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137390 Ave neighs/atom = 1184.4 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 : 1633403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633403 -13.804402 -13.804402 8.9166092 -6.2024236 6.9211058 26.031145 -13.804402 0 1633500 -13.804756 -13.804756 0.085655945 0.2841023 -0.055420271 0.028285807 -13.804756 0 1633600 -13.80476 -13.80476 -0.084959304 -0.25886638 -0.14748466 0.15147313 -13.80476 0 1633700 -13.804763 -13.804763 -0.28087828 -0.16632879 -0.36364457 -0.31266148 -13.804763 0 1633800 -13.804766 -13.804766 0.017702028 0.011740377 -0.089407814 0.13077352 -13.804766 0 1633900 -13.804766 -13.804766 -0.00030590509 -0.00072161606 0.00015332506 -0.00034942426 -13.804766 0 1634000 -13.804766 -13.804766 -0.00041632549 -0.00022721218 -0.00035232834 -0.00066943596 -13.804766 0 1634100 -13.804766 -13.804766 -1.0235222e-06 3.6733132e-06 -4.9708244e-06 -1.7730553e-06 -13.804766 0 1634109 -13.804766 -13.804766 1.2778078e-09 8.070887e-08 -3.5827084e-08 -4.1048363e-08 -13.804766 0 Loop time of 10.5618 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8044022961 -13.8047664259 -13.8047664259 Force two-norm initial, final = 0.0910893 7.04562e-09 Force max component initial, final = 0.0841663 1.30937e-09 Final line search alpha, max atom move = 0.5 6.54684e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.31 | 10.31 | 10.31 | 0.0 | 97.61 Neigh | 0.029189 | 0.029189 | 0.029189 | 0.0 | 0.28 Comm | 0.058065 | 0.058065 | 0.058065 | 0.0 | 0.55 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.01 Other | | 0.1638 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137331 ave 137331 max 137331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137331 Ave neighs/atom = 1183.89 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 : 1634109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634109 -13.809699 -13.809699 -7.6908352 -1.4797077 0.12920568 -21.722004 -13.809699 0 1634200 -13.809987 -13.809987 -0.031461715 0.062752938 0.16975525 -0.32689333 -13.809987 0 1634300 -13.809989 -13.809989 -0.0480206 -0.0019628874 -0.12511751 -0.016981406 -13.809989 0 1634400 -13.809989 -13.809989 0.0090443815 0.083001077 -0.035155157 -0.020712776 -13.809989 0 1634500 -13.809989 -13.809989 -0.012293971 -0.0065461202 -0.019299283 -0.011036509 -13.809989 0 1634600 -13.809989 -13.809989 0.00067971556 -0.00034263075 0.0059975089 -0.0036157315 -13.809989 0 1634700 -13.809989 -13.809989 0.00047578474 -0.00016949965 -0.00017778574 0.0017746396 -13.809989 0 1634800 -13.809989 -13.809989 -0.00056161516 -0.00020637161 -0.00084717733 -0.00063129656 -13.809989 0 1634900 -13.809989 -13.809989 0.00017209983 -2.5847316e-05 -7.1688272e-06 0.00054931564 -13.809989 0 1635000 -13.809989 -13.809989 4.8201074e-05 6.5502057e-05 4.9951126e-05 2.9150038e-05 -13.809989 0 1635100 -13.809989 -13.809989 -1.699942e-06 6.0250972e-06 9.8936937e-06 -2.1018617e-05 -13.809989 0 1635166 -13.809989 -13.809989 -1.9970701e-09 -1.5895957e-06 1.709978e-06 -1.2637357e-07 -13.809989 0 Loop time of 15.7892 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8096993357 -13.8099890781 -13.8099890781 Force two-norm initial, final = 0.0719148 1.69522e-08 Force max component initial, final = 0.070253 5.52865e-09 Final line search alpha, max atom move = 0.5 2.76432e-09 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.429 | 15.429 | 15.429 | 0.0 | 97.72 Neigh | 0.033001 | 0.033001 | 0.033001 | 0.0 | 0.21 Comm | 0.086005 | 0.086005 | 0.086005 | 0.0 | 0.54 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.01 Other | | 0.24 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137403 ave 137403 max 137403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137403 Ave neighs/atom = 1184.51 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 : 1635166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635166 -13.80376 -13.80376 9.4448038 -6.6605392 7.6325379 27.362413 -13.80376 0 1635200 -13.804127 -13.804127 -0.21252101 -0.14717148 -0.2316161 -0.25877546 -13.804127 0 1635300 -13.804158 -13.804158 0.071332165 0.01693819 0.15249469 0.044563617 -13.804158 0 1635400 -13.804159 -13.804159 0.12689712 0.17593561 0.10749251 0.097263231 -13.804159 0 1635500 -13.80416 -13.80416 0.059155847 0.039222037 0.046434965 0.091810541 -13.80416 0 1635600 -13.80416 -13.80416 0.0038863945 -0.012772843 0.019652679 0.0047793473 -13.80416 0 1635700 -13.80416 -13.80416 0.026290701 0.016602419 0.046585479 0.015684203 -13.80416 0 1635800 -13.80416 -13.80416 0.016519209 0.02730942 0.0079826381 0.014265568 -13.80416 0 1635900 -13.80416 -13.80416 -0.025224324 -0.043303264 -0.020482236 -0.011887473 -13.80416 0 1636000 -13.80416 -13.80416 9.3201745e-05 -0.0003058351 -0.00035230853 0.00093774887 -13.80416 0 1636100 -13.80416 -13.80416 0.001766485 0.0016332659 0.00085634831 0.0028098407 -13.80416 0 1636200 -13.80416 -13.80416 0.00022680343 0.00022353383 0.00099289462 -0.00053601816 -13.80416 0 1636233 -13.80416 -13.80416 -7.7647823e-06 3.1087833e-05 -4.6881621e-05 -7.5005587e-06 -13.80416 0 Loop time of 16.0104 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8037597484 -13.8041603559 -13.8041603559 Force two-norm initial, final = 0.0961492 2.30186e-07 Force max component initial, final = 0.0884716 1.51612e-07 Final line search alpha, max atom move = 0.5 7.58059e-08 Iterations, force evaluations = 1067 2133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.632 | 15.632 | 15.632 | 0.0 | 97.63 Neigh | 0.047091 | 0.047091 | 0.047091 | 0.0 | 0.29 Comm | 0.087011 | 0.087011 | 0.087011 | 0.0 | 0.54 Output | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.00 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.01 Other | | 0.2433 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137411 ave 137411 max 137411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137411 Ave neighs/atom = 1184.58 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 : 1636233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636233 -13.797758 -13.797758 9.8930846 -5.8112976 6.9679574 28.522594 -13.797758 0 1636300 -13.798165 -13.798165 -0.43076561 -0.13941028 -0.53723689 -0.61564965 -13.798165 0 1636400 -13.798182 -13.798182 -0.26983556 0.24239483 -0.28292868 -0.76897284 -13.798182 0 1636500 -13.798183 -13.798183 -0.024407342 0.017520613 -0.084784584 -0.0059580541 -13.798183 0 1636600 -13.798183 -13.798183 -0.019532082 -0.012624063 -0.013505044 -0.032467141 -13.798183 0 1636700 -13.798183 -13.798183 0.0018826236 -0.00099908916 -0.0030184925 0.0096654523 -13.798183 0 1636800 -13.798183 -13.798183 0.0055040608 0.0080084964 0.011383958 -0.0028802723 -13.798183 0 1636900 -13.798183 -13.798183 -0.0040673167 -0.0030333664 -0.0041776989 -0.0049908846 -13.798183 0 1636945 -13.798183 -13.798183 1.0556757e-05 -8.2440667e-06 3.0554138e-06 3.6858923e-05 -13.798183 0 Loop time of 10.6745 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7977584276 -13.7981827839 -13.7981827839 Force two-norm initial, final = 0.098679 1.74013e-06 Force max component initial, final = 0.0922498 4.48046e-07 Final line search alpha, max atom move = 0.5 2.24023e-07 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.389 | 10.389 | 10.389 | 0.0 | 97.32 Neigh | 0.065111 | 0.065111 | 0.065111 | 0.0 | 0.61 Comm | 0.059625 | 0.059625 | 0.059625 | 0.0 | 0.56 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.01 Other | | 0.1602 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137283 ave 137283 max 137283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137283 Ave neighs/atom = 1183.47 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 : 1636945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636945 -13.792318 -13.792318 9.1859307 -4.9162017 5.9096808 26.564313 -13.792318 0 1637000 -13.792672 -13.792672 -0.03515866 -0.34464775 0.21911089 0.020060888 -13.792672 0 1637100 -13.792681 -13.792681 0.14038808 0.22135486 0.10577395 0.094035412 -13.792681 0 1637200 -13.792681 -13.792681 -0.040623609 -0.043658183 -0.041089255 -0.03712339 -13.792681 0 1637300 -13.792681 -13.792681 0.016383915 0.01908135 0.01665655 0.013413843 -13.792681 0 1637400 -13.792681 -13.792681 -0.0093745177 -0.017298262 0.0012728979 -0.012098189 -13.792681 0 1637500 -13.792681 -13.792681 -0.00035787379 -0.0041889659 0.0025163948 0.00059894964 -13.792681 0 1637600 -13.792681 -13.792681 0.00051851915 0.00020281904 0.00091452142 0.000438217 -13.792681 0 1637657 -13.792681 -13.792681 1.171681e-05 3.693185e-06 2.2215241e-05 9.2420026e-06 -13.792681 0 Loop time of 10.6552 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7923182847 -13.7926811791 -13.7926811791 Force two-norm initial, final = 0.0911875 7.65618e-07 Force max component initial, final = 0.0859431 1.33063e-07 Final line search alpha, max atom move = 0.5 6.65317e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.385 | 10.385 | 10.385 | 0.0 | 97.47 Neigh | 0.050122 | 0.050122 | 0.050122 | 0.0 | 0.47 Comm | 0.058257 | 0.058257 | 0.058257 | 0.0 | 0.55 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.00 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.01 Other | | 0.1607 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137187 ave 137187 max 137187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137187 Ave neighs/atom = 1182.65 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 : 1637657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637657 -13.787751 -13.787751 7.7602629 -3.9783817 4.7059952 22.553175 -13.787751 0 1637700 -13.787999 -13.787999 0.55855973 0.54058128 -0.23837181 1.3734697 -13.787999 0 1637800 -13.788013 -13.788013 -0.16459995 -0.71087789 0.32095386 -0.10387582 -13.788013 0 1637900 -13.788014 -13.788014 -0.013857273 -0.066642858 0.022166547 0.0029044934 -13.788014 0 1638000 -13.788014 -13.788014 -0.0040807462 -0.020006821 -0.0026885285 0.010453111 -13.788014 0 1638100 -13.788014 -13.788014 0.00067640079 0.0027832342 -0.0016391766 0.0008851448 -13.788014 0 1638200 -13.788014 -13.788014 -0.0046312811 -0.0060204224 -0.0028699656 -0.0050034552 -13.788014 0 1638300 -13.788014 -13.788014 -0.00030464582 -0.0031445296 0.0023335646 -0.00010297244 -13.788014 0 1638363 -13.788014 -13.788014 -3.3682156e-06 3.5843481e-06 -5.3484844e-06 -8.3405106e-06 -13.788014 0 Loop time of 10.5476 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.787751313 -13.7880142471 -13.7880142471 Force two-norm initial, final = 0.0771137 6.16576e-07 Force max component initial, final = 0.0729878 1.59716e-07 Final line search alpha, max atom move = 0.5 7.98578e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.292 | 10.292 | 10.292 | 0.0 | 97.57 Neigh | 0.038064 | 0.038064 | 0.038064 | 0.0 | 0.36 Comm | 0.057862 | 0.057862 | 0.057862 | 0.0 | 0.55 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.01 Other | | 0.1591 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137091 ave 137091 max 137091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137091 Ave neighs/atom = 1181.82 Neighbor list builds = 21 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638363 -13.784207 -13.784207 6.0330191 -3.0307924 3.5230471 17.606802 -13.784207 0 1638400 -13.784356 -13.784356 0.14418794 -0.77444231 0.64651502 0.5604911 -13.784356 0 1638500 -13.784366 -13.784366 -0.053362684 0.38560551 -0.018911574 -0.52678198 -13.784366 0 1638600 -13.784368 -13.784368 -0.14214158 -0.13068432 -0.1205099 -0.17523053 -13.784368 0 1638700 -13.784368 -13.784368 -0.01381149 0.001343477 -0.050159121 0.0073811726 -13.784368 0 1638800 -13.784368 -13.784368 -0.0014307504 -0.0034766214 -0.0015672557 0.000751626 -13.784368 0 1638900 -13.784368 -13.784368 -4.7709303e-05 0.00053581524 -0.0022901539 0.0016112108 -13.784368 0 1639000 -13.784368 -13.784368 7.4498108e-05 0.00048948621 -0.00058959662 0.00032360474 -13.784368 0 1639037 -13.784368 -13.784368 -6.9093008e-06 -9.4641703e-05 4.4924704e-05 2.8989096e-05 -13.784368 0 Loop time of 10.0462 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7842068371 -13.7843680945 -13.7843680945 Force two-norm initial, final = 0.0600677 3.80689e-07 Force max component initial, final = 0.0569949 3.06441e-07 Final line search alpha, max atom move = 1 3.06441e-07 Iterations, force evaluations = 674 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8138 | 9.8138 | 9.8138 | 0.0 | 97.69 Neigh | 0.025487 | 0.025487 | 0.025487 | 0.0 | 0.25 Comm | 0.054198 | 0.054198 | 0.054198 | 0.0 | 0.54 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.01 Other | | 0.1518 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137115 ave 137115 max 137115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137115 Ave neighs/atom = 1182.03 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 : 1639037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639037 -13.781754 -13.781754 4.1715316 -2.0381452 2.3774128 12.175327 -13.781754 0 1639100 -13.781831 -13.781831 0.008847282 0.0083827788 0.0036267658 0.014532301 -13.781831 0 1639200 -13.781832 -13.781832 0.022283697 0.17709478 0.014170767 -0.12441446 -13.781832 0 1639300 -13.781832 -13.781832 0.034134966 0.072630323 -0.01294929 0.042723865 -13.781832 0 1639400 -13.781833 -13.781833 -0.013814101 0.071528667 -0.11570576 0.0027347899 -13.781833 0 1639500 -13.781833 -13.781833 0.0025116103 0.0036336997 0.0015895707 0.0023115605 -13.781833 0 1639600 -13.781833 -13.781833 0.00058774077 -0.00066041636 0.0018029875 0.0006206512 -13.781833 0 1639700 -13.781833 -13.781833 -2.2940939e-06 9.9790968e-05 -8.8675688e-05 -1.7997563e-05 -13.781833 0 1639743 -13.781833 -13.781833 1.1207216e-08 -1.0275731e-07 5.4023744e-08 8.2355216e-08 -13.781833 0 Loop time of 10.5441 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7817543584 -13.7818325137 -13.7818325137 Force two-norm initial, final = 0.0414751 1.28377e-08 Force max component initial, final = 0.0394208 2.72547e-09 Final line search alpha, max atom move = 0.5 1.36274e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.301 | 10.301 | 10.301 | 0.0 | 97.70 Neigh | 0.022888 | 0.022888 | 0.022888 | 0.0 | 0.22 Comm | 0.058125 | 0.058125 | 0.058125 | 0.0 | 0.55 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.01 Other | | 0.1608 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137107 ave 137107 max 137107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137107 Ave neighs/atom = 1181.96 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 : 1639743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639743 -13.780423 -13.780423 2.2831549 -1.1231848 1.2671443 6.7055052 -13.780423 0 1639800 -13.780445 -13.780445 0.089124442 0.40843638 0.38901197 -0.53007502 -13.780445 0 1639900 -13.780446 -13.780446 0.12140186 0.28927036 0.041037863 0.033897356 -13.780446 0 1640000 -13.780446 -13.780446 0.036031566 0.04528338 -0.0034653701 0.066276689 -13.780446 0 1640100 -13.780446 -13.780446 0.031124183 0.022626443 0.081875777 -0.01112967 -13.780446 0 1640200 -13.780446 -13.780446 0.014917803 0.022708179 0.0086594924 0.013385737 -13.780446 0 1640300 -13.780446 -13.780446 0.0025466205 -0.0009107504 0.0031210033 0.0054296086 -13.780446 0 1640400 -13.780446 -13.780446 -0.0001421544 -0.00056232055 -8.5043184e-05 0.00022090052 -13.780446 0 1640447 -13.780446 -13.780446 -2.7374239e-06 -2.387952e-05 2.5451379e-05 -9.784131e-06 -13.780446 0 Loop time of 10.515 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7804229332 -13.7804464045 -13.7804464045 Force two-norm initial, final = 0.0228069 2.45967e-07 Force max component initial, final = 0.021714 8.24237e-08 Final line search alpha, max atom move = 0.5 4.12119e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.277 | 10.277 | 10.277 | 0.0 | 97.74 Neigh | 0.018591 | 0.018591 | 0.018591 | 0.0 | 0.18 Comm | 0.05784 | 0.05784 | 0.05784 | 0.0 | 0.55 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.01 Other | | 0.1602 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137147 ave 137147 max 137147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137147 Ave neighs/atom = 1182.3 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 : 1640447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640447 -13.780222 -13.780222 0.39357742 -0.13367433 0.21851829 1.0958883 -13.780222 0 1640500 -13.780223 -13.780223 0.005841272 -0.0095291807 0.011349292 0.015703704 -13.780223 0 1640600 -13.780223 -13.780223 0.0024288473 0.0018315185 0.0024848816 0.0029701419 -13.780223 0 1640700 -13.780223 -13.780223 0.0050671944 0.0080232018 0.0069203001 0.00025808117 -13.780223 0 1640800 -13.780223 -13.780223 5.6845917e-05 0.0010733208 -1.0862218e-05 -0.00089192087 -13.780223 0 1640802 -13.780223 -13.780223 -2.2385349e-07 -1.3695469e-06 -7.0415314e-08 7.6840179e-07 -13.780223 0 Loop time of 5.30566 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7802220401 -13.7802226657 -13.7802226657 Force two-norm initial, final = 0.00371054 3.01298e-07 Force max component initial, final = 0.00354904 6.00037e-08 Final line search alpha, max atom move = 0.5 3.00019e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1958 | 5.1958 | 5.1958 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028464 | 0.028464 | 0.028464 | 0.0 | 0.54 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.01 Other | | 0.08092 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137019 ave 137019 max 137019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137019 Ave neighs/atom = 1181.2 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640802 -13.781153 -13.781153 -1.4820925 0.75367888 -0.80945864 -4.3904977 -13.781153 0 1640900 -13.781163 -13.781163 0.302633 0.22469403 0.38494423 0.29826074 -13.781163 0 1641000 -13.781164 -13.781164 -0.027030866 -0.015170566 -0.068906409 0.0029843764 -13.781164 0 1641100 -13.781164 -13.781164 0.0080709537 -0.0007821818 0.044864187 -0.019869144 -13.781164 0 1641200 -13.781164 -13.781164 0.0045140834 0.0059262676 0.0054301329 0.0021858497 -13.781164 0 1641300 -13.781164 -13.781164 -0.0007747063 -0.00081200163 -0.00087546841 -0.00063664886 -13.781164 0 1641400 -13.781164 -13.781164 1.4990904e-05 1.1258595e-05 1.2971318e-05 2.07428e-05 -13.781164 0 1641500 -13.781164 -13.781164 -5.4867367e-06 -5.0229481e-06 -4.3844705e-06 -7.0527916e-06 -13.781164 0 1641600 -13.781164 -13.781164 -5.5296886e-08 -4.3394722e-08 -6.9795192e-08 -5.2700743e-08 -13.781164 0 1641700 -13.781164 -13.781164 5.4219458e-09 3.5529258e-09 6.6743752e-09 6.0385363e-09 -13.781164 0 1641800 -13.781164 -13.781164 -4.8107571e-12 4.564501e-12 7.3406904e-12 -2.6337463e-11 -13.781164 0 1641885 -13.781164 -13.781164 -6.8237266e-11 -9.9823412e-11 -6.8978959e-11 -3.5909426e-11 -13.781164 0 Loop time of 16.154 on 1 procs for 1083 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.781153046 -13.7811635679 -13.7811635679 Force two-norm initial, final = 0.014934 4.2814e-13 Force max component initial, final = 0.0142188 3.23262e-13 Final line search alpha, max atom move = 1 3.23262e-13 Iterations, force evaluations = 1083 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.815 | 15.815 | 15.815 | 0.0 | 97.90 Neigh | 0.0037639 | 0.0037639 | 0.0037639 | 0.0 | 0.02 Comm | 0.087074 | 0.087074 | 0.087074 | 0.0 | 0.54 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.00 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.01 Other | | 0.2469 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137101 ave 137101 max 137101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137101 Ave neighs/atom = 1181.91 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641885 -13.783208 -13.783208 -3.267289 1.6391219 -1.8316781 -9.6093108 -13.783208 0 1641900 -13.783252 -13.783252 0.52947705 -2.4409942 1.6119235 2.4175019 -13.783252 0 1642000 -13.78326 -13.78326 0.012657788 0.034776427 -0.006026419 0.0092233575 -13.78326 0 1642100 -13.78326 -13.78326 0.030186937 0.051865161 0.0046364547 0.034059196 -13.78326 0 1642200 -13.78326 -13.78326 0.0036825208 0.0033034775 0.0042067868 0.003537298 -13.78326 0 1642300 -13.78326 -13.78326 -2.4437491e-05 -0.0012946589 0.0020830999 -0.00086175349 -13.78326 0 1642400 -13.78326 -13.78326 0.0051306916 0.0036123687 0.0067739171 0.005005789 -13.78326 0 1642500 -13.78326 -13.78326 -8.8487445e-05 0.00023771012 -0.00042968992 -7.3482538e-05 -13.78326 0 1642536 -13.78326 -13.78326 9.0796593e-06 3.1107896e-05 -1.296643e-05 9.0975119e-06 -13.78326 0 Loop time of 9.71363 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 = -13.7832084274 -13.7832600567 -13.7832600567 Force two-norm initial, final = 0.032719 1.4315e-07 Force max component initial, final = 0.0311185 1.00725e-07 Final line search alpha, max atom move = 1 1.00725e-07 Iterations, force evaluations = 651 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4993 | 9.4993 | 9.4993 | 0.0 | 97.79 Neigh | 0.014734 | 0.014734 | 0.014734 | 0.0 | 0.15 Comm | 0.05203 | 0.05203 | 0.05203 | 0.0 | 0.54 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.01 Other | | 0.1467 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137093 ave 137093 max 137093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137093 Ave neighs/atom = 1181.84 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 : 1642536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642536 -13.786367 -13.786367 -4.9139074 2.5169293 -2.8120687 -14.446583 -13.786367 0 1642600 -13.786485 -13.786485 0.18596724 0.16658654 -0.65755789 1.0488731 -13.786485 0 1642700 -13.786487 -13.786487 -0.028875561 -0.02511479 -0.02086592 -0.040645973 -13.786487 0 1642800 -13.786487 -13.786487 -0.001713132 -0.013363611 -0.022708655 0.030932871 -13.786487 0 1642900 -13.786487 -13.786487 -0.0025888467 -0.00084917995 -0.0051363037 -0.0017810565 -13.786487 0 1643000 -13.786487 -13.786487 0.00028303714 0.0012391448 -0.0019627837 0.0015727504 -13.786487 0 1643100 -13.786487 -13.786487 1.9082217e-05 7.8489374e-05 -3.5546068e-05 1.4303344e-05 -13.786487 0 1643200 -13.786487 -13.786487 -2.5862852e-06 -9.0037437e-06 1.3284012e-05 -1.2039124e-05 -13.786487 0 1643242 -13.786487 -13.786487 -2.1962847e-09 -6.8453867e-09 2.1346063e-09 -1.8780736e-09 -13.786487 0 Loop time of 10.5151 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7863667016 -13.7864866849 -13.7864866849 Force two-norm initial, final = 0.0492606 2.105e-09 Force max component initial, final = 0.0467778 4.42074e-10 Final line search alpha, max atom move = 0.5 2.21037e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.264 | 10.264 | 10.264 | 0.0 | 97.61 Neigh | 0.033149 | 0.033149 | 0.033149 | 0.0 | 0.32 Comm | 0.057322 | 0.057322 | 0.057322 | 0.0 | 0.55 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.00 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.01 Other | | 0.1596 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137013 ave 137013 max 137013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137013 Ave neighs/atom = 1181.15 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 : 1643242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643242 -13.79057 -13.79057 -6.5017958 3.2295106 -3.79936 -18.935538 -13.79057 0 1643300 -13.790769 -13.790769 -0.88767686 -1.7899881 -1.0090254 0.13598292 -13.790769 0 1643400 -13.790775 -13.790775 -0.14040706 -0.64658626 -0.17249545 0.39786052 -13.790775 0 1643500 -13.790778 -13.790778 0.29359775 0.35066474 0.28363295 0.24649555 -13.790778 0 1643600 -13.790779 -13.790779 0.11444139 0.14409212 0.16011872 0.039113323 -13.790779 0 1643700 -13.790779 -13.790779 0.018500026 0.039812484 0.034964377 -0.019276783 -13.790779 0 1643800 -13.790779 -13.790779 0.0013612699 0.0020510187 0.0021104671 -7.7676023e-05 -13.790779 0 1643900 -13.790779 -13.790779 6.413934e-05 7.359995e-05 7.9177026e-05 3.9641043e-05 -13.790779 0 1643961 -13.790779 -13.790779 1.2339421e-08 -1.9147893e-07 -1.4471622e-07 3.7321341e-07 -13.790779 0 Loop time of 10.7404 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7905703784 -13.7907790496 -13.7907790496 Force two-norm initial, final = 0.0645867 2.19702e-08 Force max component initial, final = 0.0613017 6.99885e-09 Final line search alpha, max atom move = 0.5 3.49943e-09 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.462 | 10.462 | 10.462 | 0.0 | 97.41 Neigh | 0.051448 | 0.051448 | 0.051448 | 0.0 | 0.48 Comm | 0.060091 | 0.060091 | 0.060091 | 0.0 | 0.56 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.01 Other | | 0.1656 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14290 ave 14290 max 14290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137061 ave 137061 max 137061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137061 Ave neighs/atom = 1181.56 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 : 1643961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643961 -13.795692 -13.795692 -7.7336925 4.0609759 -4.7607453 -22.501308 -13.795692 0 1644000 -13.795969 -13.795969 -0.33340483 0.24373727 0.74792145 -1.9918732 -13.795969 0 1644100 -13.795991 -13.795991 0.016196548 0.036274922 0.23208034 -0.21976562 -13.795991 0 1644200 -13.795992 -13.795992 -0.063206269 -0.25055514 -0.070680679 0.13161702 -13.795992 0 1644300 -13.795993 -13.795993 -0.0062936337 -0.01652154 0.10489208 -0.10725144 -13.795993 0 1644400 -13.795993 -13.795993 0.066759034 0.035002899 0.07920668 0.086067523 -13.795993 0 1644500 -13.795993 -13.795993 -0.010405587 -0.0017696459 -0.014671813 -0.014775303 -13.795993 0 1644600 -13.795993 -13.795993 0.0029859077 0.00039150216 0.0030680506 0.0054981703 -13.795993 0 1644700 -13.795993 -13.795993 -0.0016835023 0.0057293212 -0.0068551798 -0.0039246483 -13.795993 0 1644800 -13.795993 -13.795993 0.00021164364 2.4784285e-05 0.0020436628 -0.0014335161 -13.795993 0 1644900 -13.795993 -13.795993 0.0001057546 -0.00013876722 0.00034883198 0.00010719903 -13.795993 0 1645000 -13.795993 -13.795993 -6.1327631e-05 -0.00017591106 5.6600564e-06 -1.3731892e-05 -13.795993 0 1645019 -13.795993 -13.795993 1.8407643e-06 2.706815e-06 1.1086689e-06 1.7068089e-06 -13.795993 0 Loop time of 15.7768 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.795691529 -13.7959933271 -13.7959933271 Force two-norm initial, final = 0.0770294 2.61676e-07 Force max component initial, final = 0.072828 4.7464e-08 Final line search alpha, max atom move = 0.5 2.3732e-08 Iterations, force evaluations = 1058 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.4 | 15.4 | 15.4 | 0.0 | 97.61 Neigh | 0.051652 | 0.051652 | 0.051652 | 0.0 | 0.33 Comm | 0.085893 | 0.085893 | 0.085893 | 0.0 | 0.54 Output | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.00 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.01 Other | | 0.2378 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137061 ave 137061 max 137061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137061 Ave neighs/atom = 1181.56 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 : 1645019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645019 -13.801474 -13.801474 -8.5663433 4.8126552 -5.6993285 -24.812357 -13.801474 0 1645100 -13.801844 -13.801844 -1.0153819 -1.8367681 -0.49094372 -0.71843379 -13.801844 0 1645200 -13.801848 -13.801848 -0.021227741 -0.00033343553 0.16989603 -0.23324582 -13.801848 0 1645300 -13.801848 -13.801848 0.11218864 0.17538689 0.1651231 -0.0039440634 -13.801848 0 1645400 -13.801848 -13.801848 -0.0018456478 -0.020073102 -0.023439181 0.03797534 -13.801848 0 1645500 -13.801848 -13.801848 0.020917667 0.0092918928 0.014516169 0.038944939 -13.801848 0 1645600 -13.801848 -13.801848 0.0047428604 -0.0066379903 0.0012090906 0.019657481 -13.801848 0 1645700 -13.801848 -13.801848 0.0016427855 0.0018644149 0.0016381189 0.0014258229 -13.801848 0 1645735 -13.801848 -13.801848 -1.3814689e-05 -4.3907006e-05 -3.5158169e-05 3.7621108e-05 -13.801848 0 Loop time of 10.7438 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8014740386 -13.8018484347 -13.8018484347 Force two-norm initial, final = 0.0854339 1.50815e-06 Force max component initial, final = 0.0802851 3.27335e-07 Final line search alpha, max atom move = 0.5 1.63668e-07 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.447 | 10.447 | 10.447 | 0.0 | 97.24 Neigh | 0.07037 | 0.07037 | 0.07037 | 0.0 | 0.65 Comm | 0.061487 | 0.061487 | 0.061487 | 0.0 | 0.57 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.01 Other | | 0.1638 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137253 ave 137253 max 137253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137253 Ave neighs/atom = 1183.22 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 : 1645735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645735 -13.807446 -13.807446 -8.6231358 5.5562687 -6.437259 -24.988417 -13.807446 0 1645800 -13.807823 -13.807823 -0.082143458 -0.17593216 0.085794682 -0.15629289 -13.807823 0 1645900 -13.807833 -13.807833 0.0083082566 -0.015464502 0.10089465 -0.060505379 -13.807833 0 1646000 -13.807833 -13.807833 -0.010062859 -0.0032191198 -0.012044083 -0.014925373 -13.807833 0 1646100 -13.807833 -13.807833 0.0021261567 -0.0079172594 -0.0043899203 0.01868565 -13.807833 0 1646200 -13.807833 -13.807833 -0.00044659651 0.0024537991 0.0020623955 -0.0058559841 -13.807833 0 1646300 -13.807833 -13.807833 2.027443e-06 -2.3863112e-05 -3.2298072e-05 6.2243512e-05 -13.807833 0 1646400 -13.807833 -13.807833 -1.1674566e-06 1.3521642e-06 5.1528604e-06 -1.0007394e-05 -13.807833 0 1646441 -13.807833 -13.807833 -2.3147811e-08 -3.1545883e-08 -1.4211201e-08 -2.3686347e-08 -13.807833 0 Loop time of 10.5893 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8074460644 -13.8078334263 -13.8078334263 Force two-norm initial, final = 0.0870071 7.34511e-09 Force max component initial, final = 0.0808297 1.7125e-09 Final line search alpha, max atom move = 0.5 8.56252e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.31 | 10.31 | 10.31 | 0.0 | 97.36 Neigh | 0.058835 | 0.058835 | 0.058835 | 0.0 | 0.56 Comm | 0.059689 | 0.059689 | 0.059689 | 0.0 | 0.56 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.01 Other | | 0.1602 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137341 ave 137341 max 137341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137341 Ave neighs/atom = 1183.97 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 : 1646441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646441 -13.812821 -13.812821 -7.6269637 6.1584457 -6.9220686 -22.117268 -13.812821 0 1646500 -13.813119 -13.813119 -1.0262882 -0.076914173 -0.36905998 -2.6328904 -13.813119 0 1646600 -13.813126 -13.813126 0.091472369 0.069636391 0.19321175 0.01156897 -13.813126 0 1646700 -13.813127 -13.813127 0.057410931 0.012670334 0.062693565 0.096868895 -13.813127 0 1646800 -13.813127 -13.813127 0.00019412625 -0.012123892 0.0026828759 0.010023395 -13.813127 0 1646900 -13.813127 -13.813127 0.0012195847 -0.0046339377 0.0033313439 0.0049613478 -13.813127 0 1647000 -13.813127 -13.813127 0.0014949009 -0.0013980459 0.0025384404 0.0033443083 -13.813127 0 1647100 -13.813127 -13.813127 0.00097178417 -0.00038157544 0.0015970886 0.0016998393 -13.813127 0 1647200 -13.813127 -13.813127 -0.00020372526 -0.0001237056 -0.000181976 -0.00030549418 -13.813127 0 1647248 -13.813127 -13.813127 -0.0007563277 -0.00088721466 -0.00089621459 -0.00048555385 -13.813127 0 Loop time of 12.0843 on 1 procs for 807 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8128212795 -13.8131267762 -13.8131267762 Force two-norm initial, final = 0.07896 4.38128e-06 Force max component initial, final = 0.0715206 2.89769e-06 Final line search alpha, max atom move = 1 2.89769e-06 Iterations, force evaluations = 807 1611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.79 | 11.79 | 11.79 | 0.0 | 97.57 Neigh | 0.042696 | 0.042696 | 0.042696 | 0.0 | 0.35 Comm | 0.066713 | 0.066713 | 0.066713 | 0.0 | 0.55 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.01 Other | | 0.1838 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137374 ave 137374 max 137374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137374 Ave neighs/atom = 1184.26 Neighbor list builds = 23 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647248 -13.816467 -13.816467 -5.0097422 6.6636976 -6.9145859 -14.778338 -13.816467 0 1647300 -13.81659 -13.81659 -0.2084177 -0.35265711 0.7105273 -0.98312329 -13.81659 0 1647400 -13.816601 -13.816601 0.46928029 0.70812562 0.179674 0.52004125 -13.816601 0 1647500 -13.816604 -13.816604 -0.16691774 -0.065774981 -0.28405826 -0.15091997 -13.816604 0 1647600 -13.816605 -13.816605 0.018742143 -0.25260697 0.12538255 0.18345085 -13.816605 0 1647700 -13.816605 -13.816605 -0.00070282193 0.0016485376 -0.0064167749 0.0026597715 -13.816605 0 1647800 -13.816605 -13.816605 -5.7206842e-05 -0.000326776 0.00030271296 -0.00014755749 -13.816605 0 1647900 -13.816605 -13.816605 -7.8524858e-05 -1.0625107e-05 -0.00017164645 -5.3303021e-05 -13.816605 0 1647954 -13.816605 -13.816605 7.7140723e-09 -1.3631726e-06 -1.3498066e-06 2.7361214e-06 -13.816605 0 Loop time of 10.5539 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8164672193 -13.8166051986 -13.8166051986 Force two-norm initial, final = 0.0578524 1.36866e-08 Force max component initial, final = 0.0477762 8.84596e-09 Final line search alpha, max atom move = 0.5 4.42298e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.321 | 10.321 | 10.321 | 0.0 | 97.79 Neigh | 0.014851 | 0.014851 | 0.014851 | 0.0 | 0.14 Comm | 0.056821 | 0.056821 | 0.056821 | 0.0 | 0.54 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.01 Other | | 0.1608 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137310 ave 137310 max 137310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137310 Ave neighs/atom = 1183.71 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 : 1647954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647954 -13.817104 -13.817104 -0.63866259 6.7962834 -6.2716585 -2.4406127 -13.817104 0 1648000 -13.817111 -13.817111 -0.0092824921 -0.0048596586 -0.010971247 -0.012016571 -13.817111 0 1648100 -13.817111 -13.817111 -0.0036369826 -0.0037482768 -0.0030316032 -0.0041310678 -13.817111 0 1648200 -13.817111 -13.817111 -0.0012914833 0.00017731174 -0.0037461569 -0.00030560476 -13.817111 0 1648300 -13.817111 -13.817111 -0.0020807135 -0.0013128606 -0.001722995 -0.003206285 -13.817111 0 1648400 -13.817111 -13.817111 0.00020124387 0.00089174621 -0.00047484583 0.00018683121 -13.817111 0 1648500 -13.817111 -13.817111 -0.00012889139 -0.00010887758 -0.00016159221 -0.00011620439 -13.817111 0 1648600 -13.817111 -13.817111 -5.474579e-06 8.6054026e-05 -9.895079e-05 -3.526973e-06 -13.817111 0 1648690 -13.817111 -13.817111 -3.5316881e-08 -1.1799159e-07 -1.1484037e-07 1.2688132e-07 -13.817111 0 Loop time of 10.9491 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8171037759 -13.8171107332 -13.8171107332 Force two-norm initial, final = 0.0309609 1.47555e-09 Force max component initial, final = 0.0219677 4.10127e-10 Final line search alpha, max atom move = 0.5 2.05064e-10 Iterations, force evaluations = 736 1469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.722 | 10.722 | 10.722 | 0.0 | 97.92 Neigh | 0.0036199 | 0.0036199 | 0.0036199 | 0.0 | 0.03 Comm | 0.057978 | 0.057978 | 0.057978 | 0.0 | 0.53 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.00 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.01 Other | | 0.165 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137350 ave 137350 max 137350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137350 Ave neighs/atom = 1184.05 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 : 1648690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648690 -13.813892 -13.813892 4.9589208 6.3052988 -4.9645233 13.535987 -13.813892 0 1648700 -13.813974 -13.813974 5.5802877 7.4331321 5.7380079 3.5697231 -13.813974 0 1648800 -13.813998 -13.813998 0.29678617 -0.030325509 0.325031 0.59565302 -13.813998 0 1648900 -13.813998 -13.813998 0.083013451 0.071921165 0.14940884 0.027710348 -13.813998 0 1649000 -13.813998 -13.813998 0.051312687 0.070368562 0.030314721 0.053254778 -13.813998 0 1649100 -13.813998 -13.813998 -0.0052702269 -0.011045596 0.00077969936 -0.0055447845 -13.813998 0 1649200 -13.813998 -13.813998 -0.00059201136 -0.0010455248 -4.1102083e-05 -0.00068940721 -13.813998 0 1649270 -13.813998 -13.813998 -0.0019462122 -0.002468068 -0.001884774 -0.0014857945 -13.813998 0 Loop time of 8.66299 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8138919121 -13.8139977926 -13.8139977926 Force two-norm initial, final = 0.0517042 1.11579e-05 Force max component initial, final = 0.0437517 7.978e-06 Final line search alpha, max atom move = 1 7.978e-06 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4653 | 8.4653 | 8.4653 | 0.0 | 97.72 Neigh | 0.018408 | 0.018408 | 0.018408 | 0.0 | 0.21 Comm | 0.046899 | 0.046899 | 0.046899 | 0.0 | 0.54 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.01 Other | | 0.1316 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137310 ave 137310 max 137310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137310 Ave neighs/atom = 1183.71 Neighbor list builds = 10 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649270 -13.807088 -13.807088 10.547616 5.0790618 -3.2901073 29.853892 -13.807088 0 1649300 -13.807525 -13.807525 -0.25977606 0.40223651 -1.7371564 0.55559167 -13.807525 0 1649400 -13.807561 -13.807561 -0.1767549 0.14444384 -0.56502759 -0.10968094 -13.807561 0 1649500 -13.807564 -13.807564 -0.063354921 -0.31667724 0.052203732 0.074408747 -13.807564 0 1649600 -13.807564 -13.807564 -0.083154657 0.016450818 -0.010422697 -0.25549209 -13.807564 0 1649700 -13.807565 -13.807565 -0.0032969534 0.010634841 -0.0011922265 -0.019333475 -13.807565 0 1649800 -13.807565 -13.807565 0.029938107 0.025204548 0.048248202 0.016361571 -13.807565 0 1649900 -13.807565 -13.807565 0.00016286556 -3.7185177e-05 -0.00024784663 0.00077362849 -13.807565 0 1650000 -13.807565 -13.807565 -0.00032785909 -0.00035117282 -0.00033811319 -0.00029429127 -13.807565 0 1650100 -13.807565 -13.807565 -2.5653516e-05 -1.9031906e-05 -1.59595e-05 -4.1969143e-05 -13.807565 0 1650200 -13.807565 -13.807565 -2.5335749e-05 -2.061701e-05 -1.798779e-05 -3.7402448e-05 -13.807565 0 1650300 -13.807565 -13.807565 -1.7695485e-07 -1.5279337e-07 -1.4213463e-07 -2.3593655e-07 -13.807565 0 1650400 -13.807565 -13.807565 2.5804803e-08 2.1583325e-08 2.8709855e-08 2.7121228e-08 -13.807565 0 1650500 -13.807565 -13.807565 -1.347574e-10 -2.8296341e-10 -1.3055985e-11 -1.082528e-10 -13.807565 0 1650530 -13.807565 -13.807565 -2.8417719e-10 -2.4243574e-10 -1.3245071e-10 -4.7764511e-10 -13.807565 0 Loop time of 18.7677 on 1 procs for 1260 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8070875448 -13.8075648201 -13.8075648201 Force two-norm initial, final = 0.100549 2.05709e-12 Force max component initial, final = 0.0965098 1.54398e-12 Final line search alpha, max atom move = 1 1.54398e-12 Iterations, force evaluations = 1260 2517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.342 | 18.342 | 18.342 | 0.0 | 97.73 Neigh | 0.040028 | 0.040028 | 0.040028 | 0.0 | 0.21 Comm | 0.10121 | 0.10121 | 0.10121 | 0.0 | 0.54 Output | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.00 Modify | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 0.01 Other | | 0.2832 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137318 ave 137318 max 137318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137318 Ave neighs/atom = 1183.78 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 : 1650530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650530 -13.797966 -13.797966 14.656879 3.2933981 -1.6563515 42.333591 -13.797966 0 1650600 -13.798844 -13.798844 -0.86768233 -1.7511885 -0.35748823 -0.49437026 -13.798844 0 1650700 -13.798876 -13.798876 0.03525091 -0.051684757 -0.12693457 0.28437206 -13.798876 0 1650800 -13.798877 -13.798877 -0.11011128 -0.18239417 -0.17351946 0.0255798 -13.798877 0 1650900 -13.798877 -13.798877 0.0020710112 -0.0089783242 0.010153681 0.0050376767 -13.798877 0 1651000 -13.798877 -13.798877 0.01683582 -0.013725383 0.030761518 0.033471325 -13.798877 0 1651100 -13.798877 -13.798877 0.00045172678 0.00050625873 0.00076039691 8.852471e-05 -13.798877 0 1651200 -13.798877 -13.798877 8.1785253e-06 4.7283828e-06 -1.0660653e-05 3.0467846e-05 -13.798877 0 1651246 -13.798877 -13.798877 -8.8741229e-08 -2.0329261e-07 8.3919267e-08 -1.4685034e-07 -13.798877 0 Loop time of 10.6834 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7979660878 -13.7988768454 -13.7988768454 Force two-norm initial, final = 0.140361 2.37162e-08 Force max component initial, final = 0.136897 4.7308e-09 Final line search alpha, max atom move = 0.5 2.3654e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.419 | 10.419 | 10.419 | 0.0 | 97.53 Neigh | 0.043964 | 0.043964 | 0.043964 | 0.0 | 0.41 Comm | 0.058483 | 0.058483 | 0.058483 | 0.0 | 0.55 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.01 Other | | 0.1607 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137318 ave 137318 max 137318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137318 Ave neighs/atom = 1183.78 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 : 1651246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651246 -13.788002 -13.788002 16.752875 1.396329 -0.41501052 49.277307 -13.788002 0 1651300 -13.789135 -13.789135 4.2610492 3.1253729 5.4096628 4.2481118 -13.789135 0 1651400 -13.789183 -13.789183 -0.11012624 0.24061999 -0.27478523 -0.29621347 -13.789183 0 1651500 -13.789183 -13.789183 -0.095049068 -0.13432634 0.12160282 -0.27242368 -13.789183 0 1651600 -13.789183 -13.789183 0.011096788 0.014939135 0.01528347 0.003067758 -13.789183 0 1651700 -13.789183 -13.789183 0.0035945697 0.0033632494 0.0028286909 0.0045917688 -13.789183 0 1651800 -13.789183 -13.789183 -0.00056251087 -0.00087411927 -0.00027137944 -0.00054203391 -13.789183 0 1651900 -13.789183 -13.789183 1.443163e-05 -8.0787266e-06 4.0723785e-05 1.0649831e-05 -13.789183 0 1651952 -13.789183 -13.789183 -7.3274785e-09 3.2911434e-09 -9.012118e-09 -1.6261461e-08 -13.789183 0 Loop time of 10.5789 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7880020488 -13.7891834282 -13.7891834282 Force two-norm initial, final = 0.162836 7.93092e-09 Force max component initial, final = 0.159423 1.73649e-09 Final line search alpha, max atom move = 0.5 8.68244e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.293 | 10.293 | 10.293 | 0.0 | 97.30 Neigh | 0.063685 | 0.063685 | 0.063685 | 0.0 | 0.60 Comm | 0.060288 | 0.060288 | 0.060288 | 0.0 | 0.57 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.01 Other | | 0.1605 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137174 ave 137174 max 137174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137174 Ave neighs/atom = 1182.53 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 : 1651952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651952 -13.778252 -13.778252 16.994512 -0.24715321 0.31183169 50.918858 -13.778252 0 1652000 -13.779411 -13.779411 -2.8501954 -1.8932395 -2.6390412 -4.0183055 -13.779411 0 1652100 -13.779479 -13.779479 0.048450101 -0.083623536 0.12947909 0.099494748 -13.779479 0 1652200 -13.779479 -13.779479 0.04777069 0.0065838109 0.051119128 0.085609131 -13.779479 0 1652300 -13.779479 -13.779479 0.039999295 0.00033351003 0.049564508 0.070099868 -13.779479 0 1652400 -13.779479 -13.779479 -0.0015292699 0.014411287 0.00042967552 -0.019428772 -13.779479 0 1652500 -13.779479 -13.779479 0.0069160718 0.011250065 0.0086098913 0.00088825903 -13.779479 0 1652600 -13.779479 -13.779479 0.00021509069 0.00038469219 0.00015217277 0.0001084071 -13.779479 0 1652658 -13.779479 -13.779479 1.0021232e-06 1.1039551e-06 -1.2885225e-06 3.1909372e-06 -13.779479 0 Loop time of 10.5949 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7782516546 -13.7794794808 -13.7794794808 Force two-norm initial, final = 0.168182 5.14326e-07 Force max component initial, final = 0.16482 9.83701e-08 Final line search alpha, max atom move = 0.5 4.9185e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.299 | 10.299 | 10.299 | 0.0 | 97.20 Neigh | 0.074156 | 0.074156 | 0.074156 | 0.0 | 0.70 Comm | 0.060642 | 0.060642 | 0.060642 | 0.0 | 0.57 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.01 Other | | 0.1606 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137094 ave 137094 max 137094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137094 Ave neighs/atom = 1181.84 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 : 1652658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652658 -13.769281 -13.769281 16.038153 -1.4379398 0.70667892 48.84572 -13.769281 0 1652700 -13.770327 -13.770327 0.23184255 0.27351711 0.22212088 0.19988967 -13.770327 0 1652800 -13.770394 -13.770394 -0.038499836 -0.071746242 -0.017440923 -0.026312343 -13.770394 0 1652900 -13.770394 -13.770394 0.00094015793 0.0033311387 0.044303187 -0.044813852 -13.770394 0 1653000 -13.770395 -13.770395 -0.0064927027 -0.05113385 -0.018713634 0.050369377 -13.770395 0 1653100 -13.770395 -13.770395 0.0085385659 0.0035318924 0.020350167 0.0017336379 -13.770395 0 1653200 -13.770395 -13.770395 0.0011203326 0.00082202558 0.0015995649 0.00093940717 -13.770395 0 1653300 -13.770395 -13.770395 0.0033436746 0.0013357113 0.0041092885 0.0045860242 -13.770395 0 1653364 -13.770395 -13.770395 -5.7538348e-06 -4.8856145e-06 -3.5061709e-06 -8.869719e-06 -13.770395 0 Loop time of 10.58 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7692808313 -13.770394577 -13.770394577 Force two-norm initial, final = 0.161406 7.99223e-07 Force max component initial, final = 0.158196 1.99864e-07 Final line search alpha, max atom move = 0.5 9.9932e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.295 | 10.295 | 10.295 | 0.0 | 97.31 Neigh | 0.062479 | 0.062479 | 0.062479 | 0.0 | 0.59 Comm | 0.059928 | 0.059928 | 0.059928 | 0.0 | 0.57 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.00 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.01 Other | | 0.1615 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137020 ave 137020 max 137020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137020 Ave neighs/atom = 1181.21 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 : 1653364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653364 -13.761343 -13.761343 14.420883 -2.1223687 0.8734811 44.511536 -13.761343 0 1653400 -13.762219 -13.762219 -1.0883789 1.5814255 2.0163932 -6.8629556 -13.762219 0 1653500 -13.76226 -13.76226 -0.37321462 0.200838 -1.2079514 -0.11253042 -13.76226 0 1653600 -13.762262 -13.762262 -0.20853596 0.031295338 -0.15536427 -0.50153895 -13.762262 0 1653700 -13.762263 -13.762263 -0.10135705 -0.37105217 -0.10749254 0.17447357 -13.762263 0 1653800 -13.762265 -13.762265 0.0045096278 -0.0020113736 -0.0023121241 0.017852381 -13.762265 0 1653900 -13.762265 -13.762265 -0.011034975 0.012361028 0.0014566495 -0.046922602 -13.762265 0 1654000 -13.762265 -13.762265 -0.001251168 0.0003216914 -0.0045824805 0.00050728509 -13.762265 0 1654100 -13.762265 -13.762265 -0.00075376527 -0.0011632337 -0.0010047192 -9.3342856e-05 -13.762265 0 1654200 -13.762265 -13.762265 -0.00018758481 -0.00020586032 -6.1736799e-05 -0.00029515731 -13.762265 0 1654300 -13.762265 -13.762265 -4.0762197e-05 -2.6657212e-05 0.00018083818 -0.00027646756 -13.762265 0 1654400 -13.762265 -13.762265 2.162737e-05 2.7292191e-05 5.2970449e-05 -1.5380531e-05 -13.762265 0 1654500 -13.762265 -13.762265 6.4198971e-07 -1.5516952e-06 -2.1144328e-06 5.5920971e-06 -13.762265 0 1654600 -13.762265 -13.762265 -1.1250132e-07 -5.5011207e-07 -3.0891887e-07 5.2152699e-07 -13.762265 0 1654700 -13.762265 -13.762265 -2.4647694e-07 -4.0695846e-07 -2.8240691e-07 -5.0065439e-08 -13.762265 0 1654756 -13.762265 -13.762265 -9.5144424e-08 -1.9175486e-07 -1.7096399e-07 7.7285584e-08 -13.762265 0 Loop time of 20.7506 on 1 procs for 1392 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7613431931 -13.7622646305 -13.7622646305 Force two-norm initial, final = 0.147197 9.15449e-10 Force max component initial, final = 0.144237 6.21735e-10 Final line search alpha, max atom move = 1 6.21735e-10 Iterations, force evaluations = 1392 2780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.268 | 20.268 | 20.268 | 0.0 | 97.67 Neigh | 0.049609 | 0.049609 | 0.049609 | 0.0 | 0.24 Comm | 0.11409 | 0.11409 | 0.11409 | 0.0 | 0.55 Output | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.00 Modify | 0.0012596 | 0.0012596 | 0.0012596 | 0.0 | 0.01 Other | | 0.3171 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136973 ave 136973 max 136973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136973 Ave neighs/atom = 1180.8 Neighbor list builds = 27 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 : 1654756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654756 -13.754524 -13.754524 12.529844 -2.3986367 0.89017596 39.097993 -13.754524 0 1654800 -13.755195 -13.755195 -0.73145831 -1.1444818 -0.35588979 -0.69400332 -13.755195 0 1654900 -13.755234 -13.755234 -0.11065183 -0.15613508 -0.086436369 -0.089384029 -13.755234 0 1655000 -13.755234 -13.755234 0.021285398 0.12738822 0.011764283 -0.075296311 -13.755234 0 1655100 -13.755234 -13.755234 -0.0051477817 -0.0087263152 -0.0091839592 0.0024669293 -13.755234 0 1655200 -13.755234 -13.755234 0.0003672594 -0.001530302 0.002018334 0.00061374625 -13.755234 0 1655300 -13.755234 -13.755234 0.00094586001 0.0010571946 0.0010498907 0.00073049478 -13.755234 0 1655400 -13.755234 -13.755234 1.7783462e-05 7.7396214e-05 -5.3236951e-05 2.9191123e-05 -13.755234 0 1655467 -13.755234 -13.755234 4.9965723e-08 1.5944199e-05 -2.4489528e-05 8.6952262e-06 -13.755234 0 Loop time of 10.6599 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7545240912 -13.7552343828 -13.7552343828 Force two-norm initial, final = 0.12939 1.16452e-07 Force max component initial, final = 0.126759 7.9429e-08 Final line search alpha, max atom move = 0.5 3.97145e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.369 | 10.369 | 10.369 | 0.0 | 97.27 Neigh | 0.067271 | 0.067271 | 0.067271 | 0.0 | 0.63 Comm | 0.060451 | 0.060451 | 0.060451 | 0.0 | 0.57 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.01 Other | | 0.1625 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136933 ave 136933 max 136933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136933 Ave neighs/atom = 1180.46 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 : 1655467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655467 -13.748827 -13.748827 10.519231 -2.3726986 0.83597978 33.094412 -13.748827 0 1655500 -13.749306 -13.749306 -0.38818038 -0.13497757 -0.61093138 -0.4186322 -13.749306 0 1655600 -13.74934 -13.74934 -0.0068687994 0.0096052946 -0.028659575 -0.0015521178 -13.74934 0 1655700 -13.74934 -13.74934 -0.0095768721 -0.011202285 -0.0089162289 -0.008612102 -13.74934 0 1655800 -13.74934 -13.74934 -0.0072220308 -0.0089926446 -0.01189392 -0.00077952751 -13.74934 0 1655900 -13.74934 -13.74934 -0.00092629784 0.00066267139 -0.00083985744 -0.0026017075 -13.74934 0 1656000 -13.74934 -13.74934 0.00031894887 -8.1990586e-05 0.00045057346 0.00058826373 -13.74934 0 1656100 -13.74934 -13.74934 -0.00017914409 -0.00029866491 -0.00010536718 -0.00013340016 -13.74934 0 1656200 -13.74934 -13.74934 2.6430856e-05 1.500133e-05 2.3607399e-05 4.0683839e-05 -13.74934 0 1656300 -13.74934 -13.74934 -3.7630603e-06 -2.9112939e-06 -1.1055234e-06 -7.2723635e-06 -13.74934 0 1656400 -13.74934 -13.74934 2.7189023e-08 2.2365022e-08 3.0369539e-09 5.6165093e-08 -13.74934 0 1656500 -13.74934 -13.74934 -4.9240757e-10 -1.8336066e-10 -2.7429589e-10 -1.0195662e-09 -13.74934 0 1656545 -13.74934 -13.74934 2.376127e-10 3.4065113e-10 3.022594e-13 3.7188472e-10 -13.74934 0 Loop time of 16.168 on 1 procs for 1078 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7488271908 -13.7493401692 -13.7493401692 Force two-norm initial, final = 0.109606 1.82862e-12 Force max component initial, final = 0.107343 1.20622e-12 Final line search alpha, max atom move = 1 1.20622e-12 Iterations, force evaluations = 1078 2153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.788 | 15.788 | 15.788 | 0.0 | 97.65 Neigh | 0.051024 | 0.051024 | 0.051024 | 0.0 | 0.32 Comm | 0.08815 | 0.08815 | 0.08815 | 0.0 | 0.55 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.00 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.01 Other | | 0.2396 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136845 ave 136845 max 136845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136845 Ave neighs/atom = 1179.7 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 : 1656545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656545 -13.744221 -13.744221 8.4959685 -2.1753221 0.68920426 26.974023 -13.744221 0 1656600 -13.744555 -13.744555 -0.12888041 0.24397528 -0.33652355 -0.29409296 -13.744555 0 1656700 -13.744564 -13.744564 -0.19166743 -0.50440898 0.079112707 -0.14970601 -13.744564 0 1656800 -13.744565 -13.744565 -0.049222177 0.02504639 -0.070487748 -0.10222517 -13.744565 0 1656900 -13.744565 -13.744565 0.050236542 0.050457339 0.051862154 0.048390134 -13.744565 0 1657000 -13.744565 -13.744565 -0.0016495251 -0.0010923485 0.0015745928 -0.0054308197 -13.744565 0 1657100 -13.744565 -13.744565 -0.0013651628 -9.8383751e-05 -0.0055896084 0.0015925037 -13.744565 0 1657200 -13.744565 -13.744565 0.0024765675 0.0015988063 0.0036360285 0.0021948676 -13.744565 0 1657300 -13.744565 -13.744565 2.277943e-05 5.4292424e-05 0.00012054312 -0.00010649725 -13.744565 0 1657400 -13.744565 -13.744565 1.380399e-05 6.4304082e-06 1.3753412e-05 2.1228149e-05 -13.744565 0 1657500 -13.744565 -13.744565 -4.4191856e-07 -1.318707e-07 -9.243115e-07 -2.6957347e-07 -13.744565 0 1657600 -13.744565 -13.744565 2.0401673e-10 6.0203335e-09 -1.7948203e-09 -3.613463e-09 -13.744565 0 1657696 -13.744565 -13.744565 4.4377881e-10 1.1924898e-09 -1.4448065e-10 2.8332733e-10 -13.744565 0 Loop time of 17.492 on 1 procs for 1151 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7442208642 -13.7445646869 -13.7445646869 Force two-norm initial, final = 0.0893978 4.25481e-12 Force max component initial, final = 0.0875263 3.87084e-12 Final line search alpha, max atom move = 1 3.87084e-12 Iterations, force evaluations = 1151 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.111 | 17.111 | 17.111 | 0.0 | 97.82 Neigh | 0.033641 | 0.033641 | 0.033641 | 0.0 | 0.19 Comm | 0.094321 | 0.094321 | 0.094321 | 0.0 | 0.54 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 0.01 Other | | 0.2518 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136853 ave 136853 max 136853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136853 Ave neighs/atom = 1179.77 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 : 1657696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657696 -13.74066 -13.74066 6.511477 -1.8489706 0.52098409 20.862417 -13.74066 0 1657700 -13.740686 -13.740686 -9.1136576 -15.402216 -16.310377 4.3716199 -13.740686 0 1657800 -13.740869 -13.740869 0.13189492 0.12722613 0.18439917 0.084059447 -13.740869 0 1657900 -13.740869 -13.740869 0.0003611948 0.02850338 -0.035379838 0.0079600423 -13.740869 0 1658000 -13.740869 -13.740869 -0.0263134 -0.095365374 0.029761938 -0.013336765 -13.740869 0 1658100 -13.740869 -13.740869 0.0083672006 0.014644324 0.0078032662 0.0026540119 -13.740869 0 1658194 -13.740869 -13.740869 6.5069063e-05 -0.00024572987 8.8468522e-05 0.00035246853 -13.740869 0 Loop time of 7.56626 on 1 procs for 498 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7406602239 -13.7408691965 -13.7408691965 Force two-norm initial, final = 0.0691949 1.9214e-06 Force max component initial, final = 0.0677174 1.14408e-06 Final line search alpha, max atom move = 1 1.14408e-06 Iterations, force evaluations = 498 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4006 | 7.4006 | 7.4006 | 0.0 | 97.81 Neigh | 0.014865 | 0.014865 | 0.014865 | 0.0 | 0.20 Comm | 0.040838 | 0.040838 | 0.040838 | 0.0 | 0.54 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.00 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.01 Other | | 0.1094 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136789 ave 136789 max 136789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136789 Ave neighs/atom = 1179.22 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 : 1658194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658194 -13.738104 -13.738104 4.6472741 -1.4041704 0.38370016 14.962293 -13.738104 0 1658200 -13.738174 -13.738174 -3.5286693 -3.4283504 -3.1449655 -4.012692 -13.738174 0 1658300 -13.738212 -13.738212 0.00064533021 0.010478615 0.0012268828 -0.0097695072 -13.738212 0 1658400 -13.738213 -13.738213 0.012795938 0.01103583 0.038044985 -0.010693001 -13.738213 0 1658500 -13.738213 -13.738213 0.00022707675 0.00023454215 0.00091684877 -0.00047016067 -13.738213 0 1658600 -13.738213 -13.738213 -3.7930877e-05 -0.00010295042 -0.00011920362 0.0001083614 -13.738213 0 1658700 -13.738213 -13.738213 -9.6725801e-07 -3.3796283e-06 -1.3813518e-05 1.4291372e-05 -13.738213 0 1658800 -13.738213 -13.738213 -8.2629439e-09 -1.8315149e-08 -2.3763426e-08 1.7289744e-08 -13.738213 0 1658900 -13.738213 -13.738213 -1.8229756e-09 -1.7296271e-09 -2.046256e-09 -1.6930436e-09 -13.738213 0 1658905 -13.738213 -13.738213 1.2442667e-10 -2.1404447e-10 1.8386433e-10 4.0346015e-10 -13.738213 0 Loop time of 10.8169 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7381036124 -13.7382126819 -13.7382126819 Force two-norm initial, final = 0.0496519 3.44458e-12 Force max component initial, final = 0.0485788 1.30994e-12 Final line search alpha, max atom move = 0.5 6.54968e-13 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.577 | 10.577 | 10.577 | 0.0 | 97.78 Neigh | 0.022793 | 0.022793 | 0.022793 | 0.0 | 0.21 Comm | 0.05909 | 0.05909 | 0.05909 | 0.0 | 0.55 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.00 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.01 Other | | 0.1568 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136765 ave 136765 max 136765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136765 Ave neighs/atom = 1179.01 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 : 1658905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658905 -13.736519 -13.736519 2.8719748 -0.86436324 0.23379528 9.2464924 -13.736519 0 1659000 -13.736559 -13.736559 0.022832938 0.1127006 -0.10634586 0.062144081 -13.736559 0 1659100 -13.73656 -13.73656 0.10234549 0.15004797 0.12845356 0.028534932 -13.73656 0 1659200 -13.736561 -13.736561 -0.0096538397 0.041778148 0.041945067 -0.11268473 -13.736561 0 1659300 -13.736562 -13.736562 0.048594341 0.082119637 0.026917495 0.036745889 -13.736562 0 1659400 -13.736562 -13.736562 0.0010332922 0.0013624727 0.00051883566 0.0012185682 -13.736562 0 1659500 -13.736562 -13.736562 3.5650584e-06 2.98884e-06 8.0795855e-06 -3.7325047e-07 -13.736562 0 1659600 -13.736562 -13.736562 1.2749501e-06 -5.5828908e-06 3.2423008e-06 6.1654403e-06 -13.736562 0 1659611 -13.736562 -13.736562 1.1119174e-09 7.8479268e-09 -1.5769049e-09 -2.9352697e-09 -13.736562 0 Loop time of 10.7282 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7365192509 -13.736561611 -13.736561611 Force two-norm initial, final = 0.0306846 2.47225e-09 Force max component initial, final = 0.0300267 5.20429e-10 Final line search alpha, max atom move = 0.5 2.60214e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.499 | 10.499 | 10.499 | 0.0 | 97.86 Neigh | 0.0151 | 0.0151 | 0.0151 | 0.0 | 0.14 Comm | 0.05832 | 0.05832 | 0.05832 | 0.0 | 0.54 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.00 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.01 Other | | 0.1553 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136781 ave 136781 max 136781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136781 Ave neighs/atom = 1179.15 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 : 1659611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659611 -13.735885 -13.735885 1.1552493 -0.3459811 0.08681297 3.7249162 -13.735885 0 1659700 -13.735892 -13.735892 -0.017863448 -0.092894318 -0.024746244 0.064050216 -13.735892 0 1659800 -13.735892 -13.735892 -0.010385696 -0.0066817386 -0.0047417087 -0.019733642 -13.735892 0 1659900 -13.735892 -13.735892 -0.00015394749 -0.00023085172 -0.00027238189 4.1391133e-05 -13.735892 0 1659966 -13.735892 -13.735892 -3.910064e-09 9.540127e-07 -1.0328672e-06 6.7124311e-08 -13.735892 0 Loop time of 5.39368 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7358846816 -13.7358916511 -13.7358916511 Force two-norm initial, final = 0.0123595 3.4539e-08 Force max component initial, final = 0.0120976 6.3605e-09 Final line search alpha, max atom move = 0.5 3.18025e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2784 | 5.2784 | 5.2784 | 0.0 | 97.86 Neigh | 0.0074942 | 0.0074942 | 0.0074942 | 0.0 | 0.14 Comm | 0.02922 | 0.02922 | 0.02922 | 0.0 | 0.54 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.01 Other | | 0.07818 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136759 ave 136759 max 136759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136759 Ave neighs/atom = 1178.96 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659966 -13.736192 -13.736192 -0.51795205 0.15862386 -0.058029666 -1.6544503 -13.736192 0 1660000 -13.736193 -13.736193 -0.031385028 -0.030058016 -0.038718063 -0.025379005 -13.736193 0 1660100 -13.736193 -13.736193 -0.010635396 -0.027229418 -0.028596848 0.023920079 -13.736193 0 1660200 -13.736193 -13.736193 -0.0025028976 -0.0046303264 -0.0031726474 0.00029428103 -13.736193 0 1660300 -13.736193 -13.736193 -0.0021528139 -0.0031680474 -0.0024214877 -0.00086890678 -13.736193 0 1660400 -13.736193 -13.736193 -0.00078824728 -8.7096609e-05 -0.0009590378 -0.0013186074 -13.736193 0 1660500 -13.736193 -13.736193 0.00013092072 -0.00051761383 0.00054389617 0.00036647983 -13.736193 0 1660600 -13.736193 -13.736193 3.0464534e-05 0.00015561172 -7.6605947e-05 1.2387834e-05 -13.736193 0 1660672 -13.736193 -13.736193 -1.1250162e-09 -1.0343107e-08 1.1865083e-08 -4.8970242e-09 -13.736193 0 Loop time of 10.7061 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7361915829 -13.7361929824 -13.7361929824 Force two-norm initial, final = 0.0054928 1.36703e-08 Force max component initial, final = 0.00537351 3.39742e-09 Final line search alpha, max atom move = 0.5 1.69871e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.488 | 10.488 | 10.488 | 0.0 | 97.97 Neigh | 0.0037451 | 0.0037451 | 0.0037451 | 0.0 | 0.03 Comm | 0.057792 | 0.057792 | 0.057792 | 0.0 | 0.54 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.01 Other | | 0.1553 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136735 ave 136735 max 136735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136735 Ave neighs/atom = 1178.75 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660672 -13.737445 -13.737445 -2.1102127 0.69721588 -0.19341376 -6.8344403 -13.737445 0 1660700 -13.737466 -13.737466 0.17486518 -0.44707692 0.20412349 0.76754896 -13.737466 0 1660800 -13.737469 -13.737469 0.034400978 0.15855468 0.014946255 -0.070297997 -13.737469 0 1660900 -13.73747 -13.73747 -0.0080344859 -0.00033277539 -0.14147595 0.11770526 -13.73747 0 1661000 -13.73747 -13.73747 -0.006109095 -0.03571329 0.044467824 -0.027081819 -13.73747 0 1661100 -13.73747 -13.73747 -0.0040260427 -0.0076773808 -0.029346092 0.024945344 -13.73747 0 1661200 -13.73747 -13.73747 -0.0017233563 3.3410969e-05 -0.0039546435 -0.0012488363 -13.73747 0 1661300 -13.73747 -13.73747 -1.9863413e-06 9.2415499e-06 -7.7029022e-06 -7.4976718e-06 -13.73747 0 1661378 -13.73747 -13.73747 4.1816948e-09 2.413554e-09 9.7327495e-09 3.987808e-10 -13.73747 0 Loop time of 10.7191 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7374450402 -13.7374697007 -13.7374697007 Force two-norm initial, final = 0.0227055 9.27419e-09 Force max component initial, final = 0.0221972 1.74624e-09 Final line search alpha, max atom move = 0.5 8.73119e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.492 | 10.492 | 10.492 | 0.0 | 97.88 Neigh | 0.012228 | 0.012228 | 0.012228 | 0.0 | 0.11 Comm | 0.058157 | 0.058157 | 0.058157 | 0.0 | 0.54 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.00 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.01 Other | | 0.1557 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136775 ave 136775 max 136775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136775 Ave neighs/atom = 1179.09 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 : 1661378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661378 -13.739665 -13.739665 -3.7236359 1.1478845 -0.3221823 -11.99661 -13.739665 0 1661400 -13.739734 -13.739734 -0.76634602 -0.56034896 -1.6192222 -0.11946689 -13.739734 0 1661500 -13.739741 -13.739741 -0.037116704 0.060389415 -0.31392102 0.14218149 -13.739741 0 1661600 -13.739741 -13.739741 0.027503565 -0.0060098205 -0.00050816063 0.089028677 -13.739741 0 1661700 -13.739742 -13.739742 -0.037610448 -0.12316683 0.033266547 -0.022931065 -13.739742 0 1661800 -13.739742 -13.739742 -0.00022266219 0.019521945 -0.018386129 -0.0018038026 -13.739742 0 1661900 -13.739742 -13.739742 -0.00056146831 -1.2352931e-05 0.00052840505 -0.002200457 -13.739742 0 1662000 -13.739742 -13.739742 -7.2242347e-05 -1.2110257e-05 0.0001347148 -0.00033933159 -13.739742 0 1662089 -13.739742 -13.739742 7.7665639e-09 1.702176e-06 -2.2078734e-06 5.2899712e-07 -13.739742 0 Loop time of 10.8083 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7396650163 -13.739741654 -13.739741654 Force two-norm initial, final = 0.0398203 1.07567e-08 Force max component initial, final = 0.0389595 7.1691e-09 Final line search alpha, max atom move = 0.5 3.58455e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.57 | 10.57 | 10.57 | 0.0 | 97.79 Neigh | 0.022136 | 0.022136 | 0.022136 | 0.0 | 0.20 Comm | 0.058594 | 0.058594 | 0.058594 | 0.0 | 0.54 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.01 Other | | 0.157 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136791 ave 136791 max 136791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136791 Ave neighs/atom = 1179.23 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 : 1662089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662089 -13.742881 -13.742881 -5.2978725 1.5650782 -0.44625061 -17.012445 -13.742881 0 1662100 -13.743009 -13.743009 0.2877148 0.39762475 -0.17316953 0.63868917 -13.743009 0 1662200 -13.743036 -13.743036 -0.18638426 -0.29243079 -0.069341189 -0.19738081 -13.743036 0 1662300 -13.743038 -13.743038 -0.16526661 -0.26564647 -0.16428567 -0.065867692 -13.743038 0 1662400 -13.743038 -13.743038 -0.0099310302 0.012414796 -0.052944674 0.010736787 -13.743038 0 1662500 -13.743039 -13.743039 0.00083786355 0.0036490104 -0.0050448578 0.003909438 -13.743039 0 1662600 -13.743039 -13.743039 0.0017872954 0.0069476516 -0.0021328042 0.00054703881 -13.743039 0 1662700 -13.743039 -13.743039 -0.00031857007 -0.0036536878 0.0029232867 -0.00022530905 -13.743039 0 1662795 -13.743039 -13.743039 -3.0108441e-08 -1.2065165e-06 4.0820691e-07 7.0798431e-07 -13.743039 0 Loop time of 10.7058 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7428813324 -13.7430385226 -13.7430385226 Force two-norm initial, final = 0.0564473 1.12369e-07 Force max component initial, final = 0.0552396 2.15641e-08 Final line search alpha, max atom move = 0.5 1.0782e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.475 | 10.475 | 10.475 | 0.0 | 97.84 Neigh | 0.016691 | 0.016691 | 0.016691 | 0.0 | 0.16 Comm | 0.058161 | 0.058161 | 0.058161 | 0.0 | 0.54 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.01 Other | | 0.1551 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136711 ave 136711 max 136711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136711 Ave neighs/atom = 1178.54 Neighbor list builds = 9 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662795 -13.747133 -13.747133 -6.9290048 1.7804346 -0.58019215 -21.987257 -13.747133 0 1662800 -13.747305 -13.747305 -6.1605221 -2.7780597 -2.1629519 -13.540555 -13.747305 0 1662900 -13.747397 -13.747397 -0.42534519 -0.91593659 -0.10228436 -0.25781461 -13.747397 0 1663000 -13.747399 -13.747399 0.059322278 0.054621967 0.16453554 -0.041190675 -13.747399 0 1663100 -13.747399 -13.747399 0.037985888 -0.016334643 0.013815751 0.11647656 -13.747399 0 1663200 -13.7474 -13.7474 -0.0050739902 -0.0091147849 0.005382414 -0.0114896 -13.7474 0 1663300 -13.7474 -13.7474 0.0031475387 0.00034292081 0.0025504667 0.0065492286 -13.7474 0 1663400 -13.7474 -13.7474 0.00086402229 0.003891354 0.0051396754 -0.0064389626 -13.7474 0 1663500 -13.7474 -13.7474 -2.6939541e-06 4.8329665e-06 -1.375065e-06 -1.1539764e-05 -13.7474 0 1663600 -13.7474 -13.7474 0.00020863628 -4.1281556e-06 0.00078024936 -0.00015021237 -13.7474 0 1663700 -13.7474 -13.7474 8.5254437e-08 1.3975786e-07 1.1670912e-07 -7.0367411e-10 -13.7474 0 1663800 -13.7474 -13.7474 1.2913609e-09 1.1042543e-09 8.2551069e-10 1.9443178e-09 -13.7474 0 1663854 -13.7474 -13.7474 2.8860474e-11 4.1495419e-11 1.5086671e-11 2.9999333e-11 -13.7474 0 Loop time of 16.0529 on 1 procs for 1059 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7471328074 -13.747399667 -13.747399667 Force two-norm initial, final = 0.0728768 2.27223e-13 Force max component initial, final = 0.0713762 1.3466e-13 Final line search alpha, max atom move = 1 1.3466e-13 Iterations, force evaluations = 1059 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.668 | 15.668 | 15.668 | 0.0 | 97.60 Neigh | 0.06307 | 0.06307 | 0.06307 | 0.0 | 0.39 Comm | 0.088666 | 0.088666 | 0.088666 | 0.0 | 0.55 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.01 Other | | 0.2316 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136707 ave 136707 max 136707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136707 Ave neighs/atom = 1178.51 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 : 1663854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663854 -13.752461 -13.752461 -8.4972314 1.9453156 -0.67636468 -26.760645 -13.752461 0 1663900 -13.752849 -13.752849 0.15815802 -0.14111441 0.23223536 0.38335311 -13.752849 0 1664000 -13.752865 -13.752865 0.024093703 -0.05500569 0.15732664 -0.030039835 -13.752865 0 1664100 -13.752865 -13.752865 -0.042826657 -0.11963762 -0.096388103 0.087545749 -13.752865 0 1664200 -13.752865 -13.752865 0.0011333315 0.016332565 -0.015690233 0.0027576626 -13.752865 0 1664300 -13.752865 -13.752865 -0.0023223732 -0.0049754911 -0.0081157518 0.0061241232 -13.752865 0 1664400 -13.752865 -13.752865 0.0045788563 0.016782575 0.0054067826 -0.008452789 -13.752865 0 1664500 -13.752865 -13.752865 -0.00025086497 -0.00024169278 -0.0004863189 -2.4583228e-05 -13.752865 0 1664560 -13.752865 -13.752865 -1.9591029e-07 -1.5134989e-07 -3.15481e-07 -1.2089997e-07 -13.752865 0 Loop time of 10.7846 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7524611712 -13.7528652665 -13.7528652665 Force two-norm initial, final = 0.0886368 7.17066e-08 Force max component initial, final = 0.0868455 1.78785e-08 Final line search alpha, max atom move = 0.5 8.93923e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.513 | 10.513 | 10.513 | 0.0 | 97.48 Neigh | 0.053106 | 0.053106 | 0.053106 | 0.0 | 0.49 Comm | 0.061254 | 0.061254 | 0.061254 | 0.0 | 0.57 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.01 Other | | 0.1561 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136875 ave 136875 max 136875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136875 Ave neighs/atom = 1179.96 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664560 -13.758899 -13.758899 -9.9952494 1.9435005 -0.72871572 -31.200533 -13.758899 0 1664600 -13.759427 -13.759427 -1.7601226 -3.6159606 -2.4211485 0.75674126 -13.759427 0 1664700 -13.759463 -13.759463 -0.013096801 0.0082013885 -0.047871603 0.00037981008 -13.759463 0 1664800 -13.759464 -13.759464 0.057798611 0.055682007 0.062544799 0.055169029 -13.759464 0 1664900 -13.759464 -13.759464 -0.0013218702 -0.044572777 0.020962434 0.019644733 -13.759464 0 1665000 -13.759464 -13.759464 0.0031493126 0.0052311827 0.0031910029 0.0010257523 -13.759464 0 1665100 -13.759464 -13.759464 0.00055914819 0.00082191781 0.00020031484 0.00065521191 -13.759464 0 1665200 -13.759464 -13.759464 1.3668505e-05 2.3858005e-05 8.0922816e-06 9.0552284e-06 -13.759464 0 1665266 -13.759464 -13.759464 -1.5651438e-07 -1.3677087e-07 -1.6091438e-07 -1.7185788e-07 -13.759464 0 Loop time of 10.8199 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7588992741 -13.7594640815 -13.7594640815 Force two-norm initial, final = 0.103273 2.24879e-09 Force max component initial, final = 0.101216 5.57522e-10 Final line search alpha, max atom move = 0.5 2.78761e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.525 | 10.525 | 10.525 | 0.0 | 97.28 Neigh | 0.074927 | 0.074927 | 0.074927 | 0.0 | 0.69 Comm | 0.062456 | 0.062456 | 0.062456 | 0.0 | 0.58 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.01 Other | | 0.1565 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136947 ave 136947 max 136947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136947 Ave neighs/atom = 1180.58 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 : 1665266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665266 -13.766445 -13.766445 -11.415225 1.7786418 -0.73963576 -35.284681 -13.766445 0 1665300 -13.767126 -13.767126 -1.1102294 -1.787814 -1.1359155 -0.40695863 -13.767126 0 1665400 -13.767182 -13.767182 -0.24853076 0.067828647 -1.5189367 0.70551576 -13.767182 0 1665500 -13.767185 -13.767185 -0.0054177615 -0.12731958 0.038984747 0.072081547 -13.767185 0 1665600 -13.767185 -13.767185 -0.0041208199 0.034733938 -0.020280217 -0.026816181 -13.767185 0 1665649 -13.767185 -13.767185 -6.3548001e-07 1.9245586e-05 4.747048e-05 -6.8622507e-05 -13.767185 0 Loop time of 5.9123 on 1 procs for 383 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7664451202 -13.7671847518 -13.7671847518 Force two-norm initial, final = 0.116707 8.96172e-07 Force max component initial, final = 0.114416 2.56177e-07 Final line search alpha, max atom move = 0.5 1.28088e-07 Iterations, force evaluations = 383 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6993 | 5.6993 | 5.6993 | 0.0 | 96.40 Neigh | 0.090352 | 0.090352 | 0.090352 | 0.0 | 1.53 Comm | 0.037 | 0.037 | 0.037 | 0.0 | 0.63 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.01 Other | | 0.08516 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137022 ave 137022 max 137022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137022 Ave neighs/atom = 1181.22 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 : 1665649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665649 -13.775021 -13.775021 -12.674624 1.3263331 -0.67334994 -38.676854 -13.775021 0 1665700 -13.775886 -13.775886 0.20718353 -0.77935123 3.547659 -2.1467572 -13.775886 0 1665800 -13.77593 -13.77593 0.032923033 0.013640624 0.16465224 -0.079523767 -13.77593 0 1665900 -13.77593 -13.77593 -0.0059384523 -0.025939424 -0.021460115 0.029584182 -13.77593 0 1666000 -13.77593 -13.77593 0.025866551 0.019672216 0.0055234294 0.052404006 -13.77593 0 1666100 -13.775931 -13.775931 0.020289537 0.046233065 0.039891612 -0.025256067 -13.775931 0 1666200 -13.775931 -13.775931 0.008940668 0.0055852349 0.010874747 0.010362022 -13.775931 0 1666300 -13.775931 -13.775931 0.00018618748 -0.00067994346 0.00017718173 0.0010613242 -13.775931 0 1666355 -13.775931 -13.775931 -1.2452947e-07 3.057348e-07 -2.987895e-07 -3.805337e-07 -13.775931 0 Loop time of 10.8269 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7750214578 -13.7759305375 -13.7759305375 Force two-norm initial, final = 0.127828 1.5086e-07 Force max component initial, final = 0.125355 2.87965e-08 Final line search alpha, max atom move = 0.5 1.43982e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.536 | 10.536 | 10.536 | 0.0 | 97.32 Neigh | 0.071008 | 0.071008 | 0.071008 | 0.0 | 0.66 Comm | 0.061936 | 0.061936 | 0.061936 | 0.0 | 0.57 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.01 Other | | 0.1568 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137048 ave 137048 max 137048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137048 Ave neighs/atom = 1181.45 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666355 -13.784418 -13.784418 -13.529207 0.59331632 -0.41560284 -40.765335 -13.784418 0 1666400 -13.785391 -13.785391 2.5276235 1.9840698 6.0037357 -0.4049349 -13.785391 0 1666500 -13.785447 -13.785447 0.069365559 -0.59549221 0.36036848 0.4432204 -13.785447 0 1666600 -13.78545 -13.78545 0.0027444817 -0.083259749 0.27685834 -0.18536515 -13.78545 0 1666700 -13.785451 -13.785451 0.030411178 0.16075498 0.014734087 -0.084255527 -13.785451 0 1666800 -13.785451 -13.785451 0.011718088 0.019670268 0.01493919 0.0005448058 -13.785451 0 1666900 -13.785451 -13.785451 -0.0021825597 -0.0030977832 -0.0047003637 0.0012504676 -13.785451 0 1667000 -13.785451 -13.785451 0.00021954439 0.00063091262 0.00042929043 -0.00040156989 -13.785451 0 1667100 -13.785451 -13.785451 -2.298102e-05 3.984491e-05 -6.4964152e-05 -4.3823818e-05 -13.785451 0 1667200 -13.785451 -13.785451 -2.8971235e-07 6.4722159e-07 -1.0229111e-06 -4.9344756e-07 -13.785451 0 1667300 -13.785451 -13.785451 9.1400166e-10 2.7723747e-09 -3.1960382e-10 2.8923409e-10 -13.785451 0 1667400 -13.785451 -13.785451 -9.0030474e-11 -4.3635701e-11 -2.5559055e-10 2.9134823e-11 -13.785451 0 1667434 -13.785451 -13.785451 6.4965843e-11 3.1484085e-11 1.0249217e-10 6.0921273e-11 -13.785451 0 Loop time of 16.5016 on 1 procs for 1079 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.784417994 -13.7854513335 -13.7854513335 Force two-norm initial, final = 0.134657 4.46578e-13 Force max component initial, final = 0.132054 3.31846e-13 Final line search alpha, max atom move = 1 3.31846e-13 Iterations, force evaluations = 1079 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.094 | 16.094 | 16.094 | 0.0 | 97.53 Neigh | 0.074745 | 0.074745 | 0.074745 | 0.0 | 0.45 Comm | 0.093421 | 0.093421 | 0.093421 | 0.0 | 0.57 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.01 Other | | 0.2385 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137110 ave 137110 max 137110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137110 Ave neighs/atom = 1181.98 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 : 1667434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667434 -13.794187 -13.794187 -13.777398 -0.57829712 0.058692082 -40.812589 -13.794187 0 1667500 -13.795219 -13.795219 -1.6906705 -2.5897351 -2.5408081 0.058531586 -13.795219 0 1667600 -13.795241 -13.795241 -0.064309161 -0.10830678 -0.12564414 0.041023436 -13.795241 0 1667700 -13.795241 -13.795241 0.024315723 0.072190041 0.058518276 -0.057761149 -13.795241 0 1667800 -13.795241 -13.795241 -0.025171105 0.085562027 -0.01019827 -0.15087707 -13.795241 0 1667900 -13.795241 -13.795241 -0.0071363833 -0.0055476169 -0.0085178233 -0.0073437098 -13.795241 0 1668000 -13.795241 -13.795241 -0.0011892995 -0.016687348 0.0084580081 0.0046614413 -13.795241 0 1668100 -13.795241 -13.795241 0.0034586506 0.0053124974 0.0011010223 0.0039624322 -13.795241 0 1668200 -13.795241 -13.795241 -4.3814968e-05 -9.8264062e-05 -8.7539631e-05 5.4358791e-05 -13.795241 0 1668300 -13.795241 -13.795241 4.7517861e-05 7.0258565e-06 0.00011537365 2.015408e-05 -13.795241 0 1668400 -13.795241 -13.795241 -1.8142029e-05 -3.6901672e-05 -4.9756914e-06 -1.2548723e-05 -13.795241 0 1668491 -13.795241 -13.795241 1.8209691e-08 -4.3755425e-08 8.5936385e-08 1.2448112e-08 -13.795241 0 Loop time of 16.1371 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7941871123 -13.795240952 -13.795240952 Force two-norm initial, final = 0.134808 1.688e-08 Force max component initial, final = 0.132134 4.04867e-09 Final line search alpha, max atom move = 0.5 2.02434e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.737 | 15.737 | 15.737 | 0.0 | 97.52 Neigh | 0.0774 | 0.0774 | 0.0774 | 0.0 | 0.48 Comm | 0.089229 | 0.089229 | 0.089229 | 0.0 | 0.55 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.01 Other | | 0.2317 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137302 ave 137302 max 137302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137302 Ave neighs/atom = 1183.64 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 : 1668491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668491 -13.803536 -13.803536 -12.934464 -2.0380609 0.8996282 -37.66496 -13.803536 0 1668500 -13.804144 -13.804144 -2.9409034 -0.95351681 -0.63902285 -7.2301704 -13.804144 0 1668600 -13.804428 -13.804428 -0.12002958 -0.5593075 0.52822284 -0.32900408 -13.804428 0 1668700 -13.804443 -13.804443 0.03908094 0.15302648 -0.081073239 0.045289584 -13.804443 0 1668800 -13.804443 -13.804443 0.12904574 0.10308775 0.22037552 0.063673959 -13.804443 0 1668900 -13.804443 -13.804443 0.015822366 0.014271246 0.010630285 0.022565568 -13.804443 0 1669000 -13.804443 -13.804443 -0.0017274339 -0.0012352501 -0.0020873032 -0.0018597483 -13.804443 0 1669100 -13.804443 -13.804443 0.0009570546 0.0011119257 0.00099459946 0.00076463861 -13.804443 0 1669197 -13.804443 -13.804443 -1.1053365e-07 -4.4886724e-06 3.4256287e-06 7.3144275e-07 -13.804443 0 Loop time of 10.8765 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8035363197 -13.8044432507 -13.8044432507 Force two-norm initial, final = 0.124616 1.64124e-07 Force max component initial, final = 0.121877 2.90604e-08 Final line search alpha, max atom move = 0.5 1.45302e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.531 | 10.531 | 10.531 | 0.0 | 96.82 Neigh | 0.12517 | 0.12517 | 0.12517 | 0.0 | 1.15 Comm | 0.064065 | 0.064065 | 0.064065 | 0.0 | 0.59 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.00 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.01 Other | | 0.1556 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137302 ave 137302 max 137302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137302 Ave neighs/atom = 1183.64 Neighbor list builds = 68 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669197 -13.811289 -13.811289 -10.612381 -3.7633884 2.2091831 -30.282937 -13.811289 0 1669200 -13.811328 -13.811328 4.1748573 0.57387373 -7.6495568 19.600255 -13.811328 0 1669300 -13.811869 -13.811869 -0.42104745 -0.8158305 -0.22716715 -0.2201447 -13.811869 0 1669400 -13.811872 -13.811872 -0.031845097 -0.049268374 0.009047539 -0.055314456 -13.811872 0 1669500 -13.811872 -13.811872 0.0037745131 0.0013453591 0.0052329331 0.0047452471 -13.811872 0 1669600 -13.811872 -13.811872 0.00093495587 0.0043192029 -0.002575226 0.0010608908 -13.811872 0 1669700 -13.811872 -13.811872 -0.00054307308 -0.0016435905 -0.00057995095 0.00059432216 -13.811872 0 1669800 -13.811872 -13.811872 0.00064993341 0.00029173564 0.00099839698 0.0006596676 -13.811872 0 1669900 -13.811872 -13.811872 4.3574713e-06 2.7155296e-05 -1.8468045e-05 4.3851636e-06 -13.811872 0 1670000 -13.811872 -13.811872 3.5929464e-07 1.2854679e-06 1.7458439e-06 -1.9534279e-06 -13.811872 0 1670100 -13.811872 -13.811872 7.6939849e-07 4.7405998e-06 3.0392318e-06 -5.4716361e-06 -13.811872 0 1670200 -13.811872 -13.811872 8.2562797e-07 2.9638172e-06 1.5601259e-06 -2.0470592e-06 -13.811872 0 1670300 -13.811872 -13.811872 8.9323627e-08 8.5744098e-08 1.2233166e-07 5.9895125e-08 -13.811872 0 1670350 -13.811872 -13.811872 -2.496493e-09 -7.1825132e-09 -5.467835e-09 5.1608693e-09 -13.811872 0 Loop time of 17.5334 on 1 procs for 1153 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8112891972 -13.8118717529 -13.8118717529 Force two-norm initial, final = 0.101021 4.11349e-11 Force max component initial, final = 0.0979431 2.32203e-11 Final line search alpha, max atom move = 0.5 1.16101e-11 Iterations, force evaluations = 1153 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.141 | 17.141 | 17.141 | 0.0 | 97.76 Neigh | 0.044539 | 0.044539 | 0.044539 | 0.0 | 0.25 Comm | 0.095051 | 0.095051 | 0.095051 | 0.0 | 0.54 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.00 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.01 Other | | 0.2518 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137334 ave 137334 max 137334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137334 Ave neighs/atom = 1183.91 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 : 1670350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670350 -13.816114 -13.816114 -6.5937289 -5.4086206 3.8871431 -18.259709 -13.816114 0 1670400 -13.816317 -13.816317 0.024720136 0.96020053 -0.043093527 -0.8429466 -13.816317 0 1670500 -13.816322 -13.816322 -0.0034640543 0.011044332 -0.019242166 -0.0021943294 -13.816322 0 1670600 -13.816322 -13.816322 -0.011575945 -0.0302834 -0.027807884 0.023363449 -13.816322 0 1670700 -13.816322 -13.816322 -0.00051554456 -0.00083444437 -0.00086921444 0.00015702515 -13.816322 0 1670800 -13.816322 -13.816322 -0.00039488283 -0.00051873863 -0.00017825199 -0.00048765789 -13.816322 0 1670819 -13.816322 -13.816322 -0.00013818007 -0.00022699794 6.639096e-05 -0.00025393321 -13.816322 0 Loop time of 7.18981 on 1 procs for 469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8161143691 -13.8163223101 -13.8163223101 Force two-norm initial, final = 0.0640517 1.22806e-06 Force max component initial, final = 0.0590347 8.21023e-07 Final line search alpha, max atom move = 1 8.21023e-07 Iterations, force evaluations = 469 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0011 | 7.0011 | 7.0011 | 0.0 | 97.38 Neigh | 0.044609 | 0.044609 | 0.044609 | 0.0 | 0.62 Comm | 0.040219 | 0.040219 | 0.040219 | 0.0 | 0.56 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.01 Other | | 0.1033 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137414 ave 137414 max 137414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137414 Ave neighs/atom = 1184.6 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 : 1670819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670819 -13.817145 -13.817145 -1.3697145 -6.6083819 5.743421 -3.2441826 -13.817145 0 1670900 -13.817153 -13.817153 -0.015942529 -0.030487721 0.0014226891 -0.018762554 -13.817153 0 1671000 -13.817154 -13.817154 -0.0071671207 -0.020409518 0.00051096263 -0.0016028072 -13.817154 0 1671100 -13.817154 -13.817154 -0.020864518 0.0073011668 -0.046243136 -0.023651584 -13.817154 0 1671200 -13.817154 -13.817154 0.0063649948 0.013852769 0.00032936882 0.0049128462 -13.817154 0 1671300 -13.817154 -13.817154 0.00016992848 6.7274879e-05 0.00037632973 6.6180822e-05 -13.817154 0 1671400 -13.817154 -13.817154 4.1837684e-06 -9.7193014e-05 0.00012201269 -1.226837e-05 -13.817154 0 1671500 -13.817154 -13.817154 7.0749898e-09 4.1164244e-06 -9.0666611e-07 -3.1885333e-06 -13.817154 0 1671600 -13.817154 -13.817154 8.4551637e-08 -2.0440288e-07 3.0573457e-07 1.5232322e-07 -13.817154 0 1671643 -13.817154 -13.817154 3.6329019e-08 4.3088343e-08 2.8779661e-08 3.7119052e-08 -13.817154 0 Loop time of 12.5484 on 1 procs for 824 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8171446081 -13.8171535479 -13.8171535479 Force two-norm initial, final = 0.0302629 2.16309e-10 Force max component initial, final = 0.0213606 1.3929e-10 Final line search alpha, max atom move = 1 1.3929e-10 Iterations, force evaluations = 824 1645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.295 | 12.295 | 12.295 | 0.0 | 97.98 Neigh | 0.0037999 | 0.0037999 | 0.0037999 | 0.0 | 0.03 Comm | 0.067082 | 0.067082 | 0.067082 | 0.0 | 0.53 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.00 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.01 Other | | 0.1818 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137382 ave 137382 max 137382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137382 Ave neighs/atom = 1184.33 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 : 1671643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671643 -13.814601 -13.814601 3.7307217 -7.1825453 7.1719479 11.202762 -13.814601 0 1671700 -13.814675 -13.814675 0.072897397 -0.27762017 0.16160463 0.33470773 -13.814675 0 1671800 -13.814677 -13.814677 -0.0037843361 0.0026483992 -0.019091601 0.0050901938 -13.814677 0 1671900 -13.814678 -13.814678 0.007127752 0.01737973 0.011995899 -0.0079923726 -13.814678 0 1672000 -13.814678 -13.814678 0.0032536684 0.002355042 0.0027839979 0.0046219654 -13.814678 0 1672100 -13.814678 -13.814678 -0.0007361972 -0.00058359354 -0.00080061573 -0.00082438233 -13.814678 0 1672200 -13.814678 -13.814678 1.1468985e-05 7.2264844e-06 2.9505052e-06 2.4229965e-05 -13.814678 0 1672300 -13.814678 -13.814678 -2.5777702e-06 -2.2475064e-06 -7.4090799e-07 -4.744896e-06 -13.814678 0 1672349 -13.814678 -13.814678 2.6163475e-10 2.3655287e-08 -2.3205703e-08 3.3532087e-10 -13.814678 0 Loop time of 10.7839 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8146011894 -13.8146775588 -13.8146775588 Force two-norm initial, final = 0.0494659 1.07436e-09 Force max component initial, final = 0.0362097 2.36497e-10 Final line search alpha, max atom move = 0.5 1.18249e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.554 | 10.554 | 10.554 | 0.0 | 97.87 Neigh | 0.014851 | 0.014851 | 0.014851 | 0.0 | 0.14 Comm | 0.058218 | 0.058218 | 0.058218 | 0.0 | 0.54 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.01 Other | | 0.156 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137502 ave 137502 max 137502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137502 Ave neighs/atom = 1185.36 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 : 1672349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672349 -13.809663 -13.809663 7.5483738 -7.1103825 7.8151564 21.940348 -13.809663 0 1672400 -13.809916 -13.809916 -0.21700649 -0.778191 -0.12032706 0.24749859 -13.809916 0 1672500 -13.809927 -13.809927 0.23125795 0.44494061 0.022929691 0.22590354 -13.809927 0 1672600 -13.809928 -13.809928 -0.039391551 0.056923802 -0.25101965 0.075921194 -13.809928 0 1672700 -13.809929 -13.809929 -0.062798177 -0.053961615 -0.068573167 -0.065859748 -13.809929 0 1672800 -13.80993 -13.80993 -0.024111051 -0.048664635 -0.0076473273 -0.016021192 -13.80993 0 1672900 -13.80993 -13.80993 -0.0003110427 0.00011715578 -0.00070237975 -0.00034790413 -13.80993 0 1673000 -13.80993 -13.80993 -0.00044480481 -0.00073870123 1.5899869e-05 -0.00061161307 -13.80993 0 1673055 -13.80993 -13.80993 -2.3765586e-08 -1.1077585e-07 1.0259532e-06 -9.8647414e-07 -13.80993 0 Loop time of 10.7973 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.809662623 -13.8099295288 -13.8099295288 Force two-norm initial, final = 0.080127 9.9085e-08 Force max component initial, final = 0.070924 3.00597e-08 Final line search alpha, max atom move = 0.5 1.50299e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.556 | 10.556 | 10.556 | 0.0 | 97.76 Neigh | 0.026254 | 0.026254 | 0.026254 | 0.0 | 0.24 Comm | 0.058814 | 0.058814 | 0.058814 | 0.0 | 0.54 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.01 Other | | 0.1554 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137403 ave 137403 max 137403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137403 Ave neighs/atom = 1184.51 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 : 1673055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673055 -13.814796 -13.814796 -7.5342512 -1.4461779 -0.047819355 -21.108756 -13.814796 0 1673100 -13.815054 -13.815054 0.40462487 0.69142821 0.94113058 -0.41868418 -13.815054 0 1673200 -13.815072 -13.815072 -0.32979432 -0.49579172 0.3264638 -0.82005504 -13.815072 0 1673300 -13.815072 -13.815072 -0.083914585 0.11307185 -0.28821796 -0.076597643 -13.815072 0 1673400 -13.815073 -13.815073 -0.0377384 -0.15565332 -0.016581298 0.059019417 -13.815073 0 1673500 -13.815073 -13.815073 -0.0061259427 -0.0024493549 -0.0053005796 -0.010627894 -13.815073 0 1673600 -13.815073 -13.815073 -0.00029062315 -0.00016604645 -0.00091352164 0.00020769864 -13.815073 0 1673700 -13.815073 -13.815073 -4.3791679e-05 -6.5575243e-05 -0.00012037161 5.4571812e-05 -13.815073 0 1673761 -13.815073 -13.815073 -3.0058677e-08 4.2235724e-06 3.420496e-06 -7.7342445e-06 -13.815073 0 Loop time of 10.8345 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8147961284 -13.8150728511 -13.8150728511 Force two-norm initial, final = 0.0698899 1.06566e-07 Force max component initial, final = 0.0682517 2.55706e-08 Final line search alpha, max atom move = 0.5 1.27853e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.569 | 10.569 | 10.569 | 0.0 | 97.55 Neigh | 0.048777 | 0.048777 | 0.048777 | 0.0 | 0.45 Comm | 0.060099 | 0.060099 | 0.060099 | 0.0 | 0.55 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.00 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.01 Other | | 0.156 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137603 ave 137603 max 137603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137603 Ave neighs/atom = 1186.23 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 : 1673761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673761 -13.809422 -13.809422 8.5650487 -7.4489605 8.6398312 24.504275 -13.809422 0 1673800 -13.80973 -13.80973 -4.0015517 -3.1571238 -6.7899435 -2.0575879 -13.80973 0 1673900 -13.809749 -13.809749 -0.18066451 -0.18694733 -0.27421072 -0.080835481 -13.809749 0 1674000 -13.80975 -13.80975 -0.064986121 -0.13837337 -0.10971053 0.053125543 -13.80975 0 1674100 -13.80975 -13.80975 -0.046809843 -0.047358936 0.011986011 -0.1050566 -13.80975 0 1674200 -13.809751 -13.809751 -0.0011800636 0.0011539816 -0.00095089368 -0.0037432787 -13.809751 0 1674300 -13.809751 -13.809751 -5.2254829e-06 -8.8155985e-05 -4.2114763e-05 0.0001145943 -13.809751 0 1674400 -13.809751 -13.809751 4.8540419e-06 1.0284227e-05 1.117453e-05 -6.8966309e-06 -13.809751 0 1674472 -13.809751 -13.809751 -9.8893261e-10 -1.3421283e-07 -8.5411474e-09 1.3978718e-07 -13.809751 0 Loop time of 10.9149 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8094216606 -13.8097505066 -13.8097505066 Force two-norm initial, final = 0.0889583 2.6625e-09 Force max component initial, final = 0.0792103 5.30663e-10 Final line search alpha, max atom move = 0.5 2.65332e-10 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.653 | 10.653 | 10.653 | 0.0 | 97.60 Neigh | 0.044564 | 0.044564 | 0.044564 | 0.0 | 0.41 Comm | 0.060337 | 0.060337 | 0.060337 | 0.0 | 0.55 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.00 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.01 Other | | 0.1566 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137515 ave 137515 max 137515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137515 Ave neighs/atom = 1185.47 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 : 1674472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674472 -13.803648 -13.803648 9.3456662 -6.5324298 7.8829429 26.686486 -13.803648 0 1674500 -13.803989 -13.803989 1.7666006 -3.3485977 1.4013742 7.2470254 -13.803989 0 1674600 -13.804024 -13.804024 -0.23883243 0.086090563 0.22223083 -1.0248187 -13.804024 0 1674700 -13.804027 -13.804027 -0.042627046 -0.0018705812 -0.14438282 0.018372267 -13.804027 0 1674800 -13.804028 -13.804028 -0.027068499 -0.017901522 0.053895934 -0.11719991 -13.804028 0 1674900 -13.804028 -13.804028 -0.0043011482 0.0020707648 -0.004199064 -0.010775145 -13.804028 0 1675000 -13.804028 -13.804028 -0.00473212 -0.0035607027 -0.0053880036 -0.0052476535 -13.804028 0 1675100 -13.804028 -13.804028 -0.0019627457 -0.0035449039 -0.002342416 -9.1718512e-07 -13.804028 0 1675178 -13.804028 -13.804028 -3.4991463e-06 5.0539209e-07 -6.5408202e-06 -4.4620106e-06 -13.804028 0 Loop time of 10.8205 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8036477149 -13.8040279495 -13.8040279495 Force two-norm initial, final = 0.0941708 8.33162e-07 Force max component initial, final = 0.0862869 1.21771e-07 Final line search alpha, max atom move = 0.5 6.08855e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.549 | 10.549 | 10.549 | 0.0 | 97.49 Neigh | 0.055491 | 0.055491 | 0.055491 | 0.0 | 0.51 Comm | 0.059865 | 0.059865 | 0.059865 | 0.0 | 0.55 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.01 Other | | 0.1551 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137419 ave 137419 max 137419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137419 Ave neighs/atom = 1184.65 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 : 1675178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675178 -13.798287 -13.798287 8.9419365 -5.4094695 6.7884402 25.446839 -13.798287 0 1675200 -13.798586 -13.798586 -0.70561261 -2.0502046 -0.90805149 0.84141824 -13.798586 0 1675300 -13.798627 -13.798627 0.10158465 0.10691444 0.08874832 0.10909118 -13.798627 0 1675400 -13.798628 -13.798628 0.00076906299 0.00090947643 -2.2885933e-05 0.0014205985 -13.798628 0 1675500 -13.798628 -13.798628 -0.00028525322 -0.00017456147 -0.0001449243 -0.00053627391 -13.798628 0 1675565 -13.798628 -13.798628 0.00026230648 0.00038090427 0.00010367214 0.00030234303 -13.798628 0 Loop time of 5.92528 on 1 procs for 387 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7982866474 -13.7986276449 -13.7986276449 Force two-norm initial, final = 0.0886196 1.65034e-06 Force max component initial, final = 0.0823025 1.23244e-06 Final line search alpha, max atom move = 1 1.23244e-06 Iterations, force evaluations = 387 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7583 | 5.7583 | 5.7583 | 0.0 | 97.18 Neigh | 0.047893 | 0.047893 | 0.047893 | 0.0 | 0.81 Comm | 0.033835 | 0.033835 | 0.033835 | 0.0 | 0.57 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.01 Other | | 0.08473 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137251 ave 137251 max 137251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137251 Ave neighs/atom = 1183.2 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 : 1675565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675565 -13.793728 -13.793728 7.6985001 -4.3641022 5.4631063 21.996496 -13.793728 0 1675600 -13.793963 -13.793963 0.026260947 -0.12465373 -0.32652075 0.52995732 -13.793963 0 1675700 -13.793981 -13.793981 -0.08916819 0.240048 -0.21212149 -0.29543108 -13.793981 0 1675800 -13.793982 -13.793982 0.0041386809 0.018304252 -0.0035337373 -0.0023544721 -13.793982 0 1675900 -13.793982 -13.793982 0.0011005111 -0.0042140805 0.004519222 0.0029963916 -13.793982 0 1676000 -13.793982 -13.793982 9.1747326e-05 -7.6864015e-05 -6.9041554e-05 0.00042114755 -13.793982 0 1676100 -13.793982 -13.793982 0.00012703381 0.00027346296 0.00043466668 -0.00032702823 -13.793982 0 1676200 -13.793982 -13.793982 -5.6460701e-05 -6.3429175e-05 -9.3843501e-05 -1.2109429e-05 -13.793982 0 1676300 -13.793982 -13.793982 5.594148e-05 6.0600464e-05 5.7424915e-05 4.9799061e-05 -13.793982 0 1676400 -13.793982 -13.793982 3.4192072e-07 1.1333045e-06 4.5825164e-06 -4.6900587e-06 -13.793982 0 1676500 -13.793982 -13.793982 -4.943305e-07 -1.4068885e-07 -1.0985557e-06 -2.43747e-07 -13.793982 0 1676600 -13.793982 -13.793982 4.9604527e-07 8.8989115e-07 2.7695724e-07 3.2128743e-07 -13.793982 0 1676620 -13.793982 -13.793982 -7.58046e-09 4.0184441e-08 3.4204554e-08 -9.7130375e-08 -13.793982 0 Loop time of 16.0614 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7937284967 -13.7939822379 -13.7939822379 Force two-norm initial, final = 0.0760931 4.81185e-10 Force max component initial, final = 0.0711634 3.14228e-10 Final line search alpha, max atom move = 0.5 1.57114e-10 Iterations, force evaluations = 1055 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.697 | 15.697 | 15.697 | 0.0 | 97.73 Neigh | 0.044355 | 0.044355 | 0.044355 | 0.0 | 0.28 Comm | 0.08733 | 0.08733 | 0.08733 | 0.0 | 0.54 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.01 Other | | 0.2318 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137147 ave 137147 max 137147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137147 Ave neighs/atom = 1182.3 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 : 1676620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676620 -13.790167 -13.790167 6.0373411 -3.2802734 4.0847587 17.307538 -13.790167 0 1676700 -13.790324 -13.790324 -0.20213587 -0.135444 -0.14757895 -0.32338465 -13.790324 0 1676800 -13.790325 -13.790325 0.061467372 0.022464738 0.02626975 0.13566763 -13.790325 0 1676900 -13.790325 -13.790325 -0.08447642 -0.098892995 -0.08963174 -0.064904526 -13.790325 0 1677000 -13.790325 -13.790325 0.017317356 0.021416854 0.023222267 0.0073129462 -13.790325 0 1677100 -13.790325 -13.790325 0.010396997 0.0086372412 0.0013905778 0.021163172 -13.790325 0 1677200 -13.790325 -13.790325 0.010446501 0.01147796 0.016777732 0.0030838098 -13.790325 0 1677300 -13.790325 -13.790325 0.0013328224 0.00070573409 0.0028174701 0.00047526303 -13.790325 0 1677321 -13.790325 -13.790325 -0.001730136 -0.0032143433 -0.0023059506 0.00032988604 -13.790325 0 Loop time of 10.684 on 1 procs for 701 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.790167256 -13.790325228 -13.790325228 Force two-norm initial, final = 0.0596261 1.58118e-05 Force max component initial, final = 0.0560077 1.04043e-05 Final line search alpha, max atom move = 1 1.04043e-05 Iterations, force evaluations = 701 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.445 | 10.445 | 10.445 | 0.0 | 97.76 Neigh | 0.025867 | 0.025867 | 0.025867 | 0.0 | 0.24 Comm | 0.057874 | 0.057874 | 0.057874 | 0.0 | 0.54 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.00 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.01 Other | | 0.1543 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137123 ave 137123 max 137123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137123 Ave neighs/atom = 1182.09 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 : 1677321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677321 -13.787697 -13.787697 4.1713892 -2.2183666 2.7397359 11.992798 -13.787697 0 1677400 -13.787774 -13.787774 0.67266634 0.31493649 1.2193346 0.48372796 -13.787774 0 1677500 -13.787774 -13.787774 0.0061726628 -0.0012255831 0.0024127976 0.017330774 -13.787774 0 1677600 -13.787774 -13.787774 -0.00057354559 0.00093728406 -0.00478832 0.0021303991 -13.787774 0 1677676 -13.787774 -13.787774 -2.4737048e-06 8.3439107e-06 -4.6613278e-06 -1.1103697e-05 -13.787774 0 Loop time of 5.42571 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7876970551 -13.7877740141 -13.7877740141 Force two-norm initial, final = 0.0412267 1.20424e-06 Force max component initial, final = 0.0388169 2.27057e-07 Final line search alpha, max atom move = 0.5 1.13528e-07 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2936 | 5.2936 | 5.2936 | 0.0 | 97.57 Neigh | 0.02254 | 0.02254 | 0.02254 | 0.0 | 0.42 Comm | 0.030468 | 0.030468 | 0.030468 | 0.0 | 0.56 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.01 Other | | 0.07867 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137147 ave 137147 max 137147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137147 Ave neighs/atom = 1182.3 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 : 1677676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677676 -13.786358 -13.786358 2.260615 -1.200788 1.4720089 6.5106239 -13.786358 0 1677700 -13.786379 -13.786379 0.0039073017 -0.6716053 0.61350545 0.069821756 -13.786379 0 1677800 -13.786381 -13.786381 -0.029092684 -0.031108853 -0.058350622 0.0021814249 -13.786381 0 1677900 -13.786381 -13.786381 -0.00046885644 0.00045956243 0.00083712512 -0.0027032569 -13.786381 0 1678000 -13.786381 -13.786381 -0.0002258868 -0.00022400233 0.00019232144 -0.00064597951 -13.786381 0 1678031 -13.786381 -13.786381 -6.9542432e-07 6.7357383e-07 -3.1786888e-06 4.1884201e-07 -13.786381 0 Loop time of 5.44831 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7863580259 -13.7863809984 -13.7863809984 Force two-norm initial, final = 0.0223679 9.78076e-07 Force max component initial, final = 0.0210759 2.27256e-07 Final line search alpha, max atom move = 0.5 1.13628e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3192 | 5.3192 | 5.3192 | 0.0 | 97.63 Neigh | 0.01879 | 0.01879 | 0.01879 | 0.0 | 0.34 Comm | 0.030496 | 0.030496 | 0.030496 | 0.0 | 0.56 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.00 Modify | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.01 Other | | 0.07935 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137161 ave 137161 max 137161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137161 Ave neighs/atom = 1182.42 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 : 1678031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678031 -13.786167 -13.786167 0.38695541 -0.13525622 0.24822804 1.0478944 -13.786167 0 1678100 -13.786167 -13.786167 0.0041175464 -0.014204636 0.01229162 0.014265655 -13.786167 0 1678200 -13.786167 -13.786167 0.00016006802 -0.0016818728 0.00037729662 0.0017847803 -13.786167 0 1678300 -13.786167 -13.786167 0.0062349666 0.0083956931 0.004287801 0.0060214056 -13.786167 0 1678400 -13.786167 -13.786167 0.00010511721 0.00057905814 0.00090140992 -0.0011651164 -13.786167 0 1678500 -13.786167 -13.786167 -0.00012248249 -0.00024031995 -0.00027472345 0.00014759593 -13.786167 0 1678600 -13.786167 -13.786167 0.00039352078 0.00040866679 0.00033872903 0.00043316652 -13.786167 0 1678700 -13.786167 -13.786167 -6.1226017e-06 -2.4033436e-06 -4.495625e-06 -1.1468836e-05 -13.786167 0 1678737 -13.786167 -13.786167 2.4774038e-10 8.3092241e-08 -8.1835059e-08 -5.1396127e-10 -13.786167 0 Loop time of 10.7371 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7861667837 -13.7861673453 -13.7861673453 Force two-norm initial, final = 0.00357474 5.69869e-09 Force max component initial, final = 0.00339246 1.56231e-09 Final line search alpha, max atom move = 0.5 7.81157e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.522 | 10.522 | 10.522 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057916 | 0.057916 | 0.057916 | 0.0 | 0.54 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.01 Other | | 0.156 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137143 ave 137143 max 137143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137143 Ave neighs/atom = 1182.27 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678737 -13.787125 -13.787125 -1.5196062 0.82222564 -0.97468306 -4.4063613 -13.787125 0 1678800 -13.787136 -13.787136 0.056603022 -0.051510054 0.19365486 0.027664262 -13.787136 0 1678900 -13.787136 -13.787136 -0.0066519078 -0.015792813 0.0035396962 -0.0077026062 -13.787136 0 1679000 -13.787136 -13.787136 -0.0014346036 -0.016000903 0.0012478892 0.010449203 -13.787136 0 1679100 -13.787136 -13.787136 0.0007228003 -0.0013198099 -0.0028317282 0.006319939 -13.787136 0 1679200 -13.787136 -13.787136 0.00028918505 0.0002481887 0.00044539503 0.00017397142 -13.787136 0 1679300 -13.787136 -13.787136 -1.4360122e-07 -5.1833467e-08 -3.8632035e-09 -3.7510698e-07 -13.787136 0 1679400 -13.787136 -13.787136 5.7886318e-10 -6.0497595e-09 -2.5334053e-09 1.0319754e-08 -13.787136 0 1679485 -13.787136 -13.787136 8.6517434e-11 3.5277333e-10 -4.8686172e-12 -8.8352415e-11 -13.787136 0 Loop time of 11.3976 on 1 procs for 748 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7871250215 -13.7871358346 -13.7871358346 Force two-norm initial, final = 0.0151276 1.65241e-12 Force max component initial, final = 0.0142654 1.14201e-12 Final line search alpha, max atom move = 0.5 5.71006e-13 Iterations, force evaluations = 748 1495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.161 | 11.161 | 11.161 | 0.0 | 97.93 Neigh | 0.007684 | 0.007684 | 0.007684 | 0.0 | 0.07 Comm | 0.061855 | 0.061855 | 0.061855 | 0.0 | 0.54 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.00 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.01 Other | | 0.1658 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137105 ave 137105 max 137105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137105 Ave neighs/atom = 1181.94 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679485 -13.789221 -13.789221 -3.3175362 1.7877782 -2.1436338 -9.5967531 -13.789221 0 1679500 -13.789265 -13.789265 0.53648326 3.5138257 -0.72431515 -1.1800607 -13.789265 0 1679600 -13.789273 -13.789273 -0.038214631 -0.13280362 -0.034713831 0.052873558 -13.789273 0 1679700 -13.789273 -13.789273 0.049727651 0.0091076838 0.046376455 0.093698814 -13.789273 0 1679800 -13.789273 -13.789273 0.0077996943 0.0086153351 0.020729858 -0.0059461102 -13.789273 0 1679900 -13.789273 -13.789273 -0.00064732796 0.004112595 0.0012696004 -0.0073241793 -13.789273 0 1680000 -13.789273 -13.789273 -0.003206692 -0.0020397581 -0.0022614593 -0.0053188585 -13.789273 0 1680089 -13.789273 -13.789273 -0.0027011452 -0.0020782524 -0.0024538377 -0.0035713454 -13.789273 0 Loop time of 9.18407 on 1 procs for 604 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7892206293 -13.7892727549 -13.7892727549 Force two-norm initial, final = 0.0329582 1.68422e-05 Force max component initial, final = 0.0310673 1.15616e-05 Final line search alpha, max atom move = 1 1.15616e-05 Iterations, force evaluations = 604 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9825 | 8.9825 | 8.9825 | 0.0 | 97.81 Neigh | 0.018851 | 0.018851 | 0.018851 | 0.0 | 0.21 Comm | 0.049892 | 0.049892 | 0.049892 | 0.0 | 0.54 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.01 Other | | 0.1321 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137125 ave 137125 max 137125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137125 Ave neighs/atom = 1182.11 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 : 1680089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680089 -13.792421 -13.792421 -4.9719082 2.7368161 -3.2932062 -14.359334 -13.792421 0 1680100 -13.792518 -13.792518 -4.2379829 -3.6678904 -1.4360973 -7.6099609 -13.792518 0 1680200 -13.792537 -13.792537 -0.16393092 -1.2959001 0.27869137 0.52541595 -13.792537 0 1680300 -13.79254 -13.79254 0.28493043 0.30736 0.43135342 0.11607789 -13.79254 0 1680400 -13.792541 -13.792541 -0.035472013 -0.0051001412 -0.029888087 -0.071427811 -13.792541 0 1680500 -13.792541 -13.792541 0.0089859378 0.013541676 0.0067690675 0.0066470698 -13.792541 0 1680600 -13.792541 -13.792541 0.0082516505 0.015483296 0.012666267 -0.0033946111 -13.792541 0 1680700 -13.792541 -13.792541 0.00010857145 6.3258666e-05 0.00084126919 -0.00057881352 -13.792541 0 1680795 -13.792541 -13.792541 8.2728191e-07 -1.3510925e-05 1.4142124e-05 1.8506469e-06 -13.792541 0 Loop time of 10.7313 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7924208721 -13.7925406607 -13.7925406607 Force two-norm initial, final = 0.0494156 7.53615e-07 Force max component initial, final = 0.0464796 1.36657e-07 Final line search alpha, max atom move = 0.5 6.83287e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.491 | 10.491 | 10.491 | 0.0 | 97.76 Neigh | 0.026549 | 0.026549 | 0.026549 | 0.0 | 0.25 Comm | 0.058516 | 0.058516 | 0.058516 | 0.0 | 0.55 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.00 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.01 Other | | 0.1543 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137085 ave 137085 max 137085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137085 Ave neighs/atom = 1181.77 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 : 1680795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680795 -13.796646 -13.796646 -6.5112774 3.5577762 -4.4369299 -18.654679 -13.796646 0 1680800 -13.796772 -13.796772 5.9438336 12.800323 12.17435 -7.1431714 -13.796772 0 1680900 -13.796849 -13.796849 0.057114757 0.080564018 0.068388014 0.022392238 -13.796849 0 1681000 -13.796851 -13.796851 -0.0069547163 -0.0070458596 -0.0089749789 -0.0048433104 -13.796851 0 1681100 -13.796851 -13.796851 -0.00016348061 -0.00016144694 -0.00020816762 -0.00012082728 -13.796851 0 1681150 -13.796851 -13.796851 -4.7898499e-07 -6.9564087e-07 -3.702964e-07 -3.710177e-07 -13.796851 0 Loop time of 5.43384 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7966458835 -13.7968509191 -13.7968509191 Force two-norm initial, final = 0.0643021 9.71816e-08 Force max component initial, final = 0.0603722 2.72295e-08 Final line search alpha, max atom move = 0.5 1.36148e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2827 | 5.2827 | 5.2827 | 0.0 | 97.22 Neigh | 0.041952 | 0.041952 | 0.041952 | 0.0 | 0.77 Comm | 0.030946 | 0.030946 | 0.030946 | 0.0 | 0.57 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.00 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.01 Other | | 0.07782 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137125 ave 137125 max 137125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137125 Ave neighs/atom = 1182.11 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 : 1681150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681150 -13.801729 -13.801729 -7.6630505 4.4881299 -5.542963 -21.934318 -13.801729 0 1681200 -13.802008 -13.802008 0.013450545 0.26059706 -0.093239617 -0.1270058 -13.802008 0 1681300 -13.802019 -13.802019 0.033728413 0.11906748 -0.11548401 0.097601761 -13.802019 0 1681400 -13.802019 -13.802019 -0.0081083085 0.038922281 -0.031135291 -0.032111916 -13.802019 0 1681500 -13.802019 -13.802019 0.0019517471 0.0021101782 0.00096192086 0.0027831422 -13.802019 0 1681600 -13.802019 -13.802019 0.0010251812 0.002562924 0.00024254994 0.00027006975 -13.802019 0 1681700 -13.802019 -13.802019 -0.00043128206 -0.0022673586 0.0010636898 -9.0177312e-05 -13.802019 0 1681800 -13.802019 -13.802019 -1.4536648e-05 0.00016320771 -0.00018710687 -1.9710785e-05 -13.802019 0 1681860 -13.802019 -13.802019 1.3312831e-07 8.444021e-07 7.0460612e-07 -1.1496233e-06 -13.802019 0 Loop time of 10.8118 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8017291745 -13.8020188904 -13.8020188904 Force two-norm initial, final = 0.0760335 6.9844e-08 Force max component initial, final = 0.0709695 1.32218e-08 Final line search alpha, max atom move = 0.5 6.6109e-09 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.564 | 10.564 | 10.564 | 0.0 | 97.71 Neigh | 0.031881 | 0.031881 | 0.031881 | 0.0 | 0.29 Comm | 0.059172 | 0.059172 | 0.059172 | 0.0 | 0.55 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.01 Other | | 0.1555 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137205 ave 137205 max 137205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137205 Ave neighs/atom = 1182.8 Neighbor list builds = 17 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681860 -13.80735 -13.80735 -8.2959871 5.400939 -6.5764941 -23.712406 -13.80735 0 1681900 -13.807681 -13.807681 0.12445501 0.070373252 0.10720646 0.19578532 -13.807681 0 1682000 -13.807695 -13.807695 0.15986026 0.08444176 0.10399134 0.29114769 -13.807695 0 1682100 -13.807696 -13.807696 -0.0072048936 -0.023167599 -0.025072943 0.026625862 -13.807696 0 1682200 -13.807696 -13.807696 -0.062232811 -0.079130168 -0.074307644 -0.03326062 -13.807696 0 1682300 -13.807696 -13.807696 0.00099730066 -0.004270309 0.0024194111 0.0048427998 -13.807696 0 1682400 -13.807696 -13.807696 0.00089299488 -0.0022136005 0.003262608 0.0016299771 -13.807696 0 1682500 -13.807696 -13.807696 0.00018435843 -0.00066179219 0.00089445559 0.00032041188 -13.807696 0 1682566 -13.807696 -13.807696 1.4348101e-08 -2.192702e-07 -3.0747209e-07 5.6978659e-07 -13.807696 0 Loop time of 10.805 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.807350436 -13.8076957354 -13.8076957354 Force two-norm initial, final = 0.0830188 1.60243e-07 Force max component initial, final = 0.0767015 3.53625e-08 Final line search alpha, max atom move = 0.5 1.76813e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.542 | 10.542 | 10.542 | 0.0 | 97.56 Neigh | 0.045538 | 0.045538 | 0.045538 | 0.0 | 0.42 Comm | 0.0601 | 0.0601 | 0.0601 | 0.0 | 0.56 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.00 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.01 Other | | 0.1568 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137253 ave 137253 max 137253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137253 Ave neighs/atom = 1183.22 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 : 1682566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682566 -13.812942 -13.812942 -8.029087 6.3260042 -7.4087454 -23.00452 -13.812942 0 1682600 -13.813248 -13.813248 -0.010968815 0.66635246 -0.23362176 -0.46563714 -13.813248 0 1682700 -13.813274 -13.813274 0.0082672884 -0.065494297 -0.016608573 0.10690474 -13.813274 0 1682800 -13.813274 -13.813274 -0.077247346 -0.072333099 -0.14495568 -0.014453255 -13.813274 0 1682900 -13.813274 -13.813274 0.0016597645 0.014391813 -0.0018071108 -0.0076054084 -13.813274 0 1683000 -13.813274 -13.813274 0.0084946775 0.016350654 0.0019142996 0.0072190792 -13.813274 0 1683100 -13.813274 -13.813274 -0.0074387406 0.0041082443 -0.0082022269 -0.018222239 -13.813274 0 1683200 -13.813274 -13.813274 -0.01414904 -0.017431734 -0.016612887 -0.0084024993 -13.813274 0 1683300 -13.813274 -13.813274 0.002280343 0.0036456699 0.0028609588 0.00033440016 -13.813274 0 1683400 -13.813274 -13.813274 -0.0016708952 -0.00068040679 -0.0028322566 -0.0015000222 -13.813274 0 1683500 -13.813274 -13.813274 0.00085674345 0.00065196858 0.0008122345 0.0011060273 -13.813274 0 1683600 -13.813274 -13.813274 -0.00079749325 -0.0012593799 -0.00014375567 -0.00098934422 -13.813274 0 1683700 -13.813274 -13.813274 0.00014840788 0.00036102724 0.00019032307 -0.00010612667 -13.813274 0 1683800 -13.813274 -13.813274 8.0827759e-06 -3.6693489e-06 5.6527392e-06 2.2264937e-05 -13.813274 0 1683900 -13.813274 -13.813274 2.3465303e-05 1.1123782e-05 6.0153352e-05 -8.8122594e-07 -13.813274 0 1683974 -13.813274 -13.813274 -6.7739272e-11 2.1004495e-07 -1.7815501e-07 -3.2093165e-08 -13.813274 0 Loop time of 21.5038 on 1 procs for 1408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8129421218 -13.8132744683 -13.8132744683 Force two-norm initial, final = 0.0822701 5.59746e-09 Force max component initial, final = 0.07439 1.07328e-09 Final line search alpha, max atom move = 0.5 5.36639e-10 Iterations, force evaluations = 1408 2812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.011 | 21.011 | 21.011 | 0.0 | 97.71 Neigh | 0.060622 | 0.060622 | 0.060622 | 0.0 | 0.28 Comm | 0.11847 | 0.11847 | 0.11847 | 0.0 | 0.55 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.00 Modify | 0.0012829 | 0.0012829 | 0.0012829 | 0.0 | 0.01 Other | | 0.3121 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137373 ave 137373 max 137373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137373 Ave neighs/atom = 1184.25 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 : 1683974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683974 -13.817598 -13.817598 -6.5549933 7.1101333 -7.9135843 -18.861529 -13.817598 0 1684000 -13.817803 -13.817803 -0.19553678 -0.90282675 1.0544712 -0.73825477 -13.817803 0 1684100 -13.817823 -13.817823 0.058945731 -0.064662737 0.25617009 -0.014670157 -13.817823 0 1684200 -13.817824 -13.817824 -0.0073595287 -0.24859668 0.20145706 0.025061032 -13.817824 0 1684300 -13.817824 -13.817824 0.00032496086 -0.042433365 0.024199154 0.019209094 -13.817824 0 1684400 -13.817824 -13.817824 -0.0042278454 0.001789629 0.022099002 -0.036572167 -13.817824 0 1684500 -13.817824 -13.817824 -0.0010028048 -0.0008000337 9.5809324e-05 -0.0023041901 -13.817824 0 1684600 -13.817824 -13.817824 -2.6870132e-05 -3.7505777e-05 -4.7041802e-05 3.9371843e-06 -13.817824 0 1684680 -13.817824 -13.817824 -1.1523247e-08 -7.9321259e-07 8.5472098e-07 -9.6078129e-08 -13.817824 0 Loop time of 10.796 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8175984502 -13.8178241437 -13.8178241437 Force two-norm initial, final = 0.0711731 2.77635e-08 Force max component initial, final = 0.0609759 4.78452e-09 Final line search alpha, max atom move = 0.5 2.39226e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.54 | 10.54 | 10.54 | 0.0 | 97.63 Neigh | 0.039113 | 0.039113 | 0.039113 | 0.0 | 0.36 Comm | 0.059802 | 0.059802 | 0.059802 | 0.0 | 0.55 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.01 Other | | 0.1565 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137422 ave 137422 max 137422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137422 Ave neighs/atom = 1184.67 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 : 1684680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684680 -13.820094 -13.820094 -3.3893226 7.7253837 -7.8442133 -10.049138 -13.820094 0 1684700 -13.820153 -13.820153 -0.73078344 -0.10971073 -2.1252283 0.042588721 -13.820153 0 1684800 -13.82016 -13.82016 -0.006585761 0.00953662 0.027649074 -0.056942977 -13.82016 0 1684900 -13.82016 -13.82016 0.0014824026 0.001493309 -0.00014681027 0.0031007091 -13.82016 0 1685000 -13.82016 -13.82016 0.00025834843 -8.7928647e-05 0.00020340604 0.00065956789 -13.82016 0 1685042 -13.82016 -13.82016 6.0428149e-07 7.9693969e-06 9.2388825e-06 -1.5395435e-05 -13.82016 0 Loop time of 5.54287 on 1 procs for 362 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.820093534 -13.8201598183 -13.8201598183 Force two-norm initial, final = 0.0486612 1.43674e-07 Force max component initial, final = 0.03248 4.97619e-08 Final line search alpha, max atom move = 0.5 2.48809e-08 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4208 | 5.4208 | 5.4208 | 0.0 | 97.80 Neigh | 0.011304 | 0.011304 | 0.011304 | 0.0 | 0.20 Comm | 0.030056 | 0.030056 | 0.030056 | 0.0 | 0.54 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.01 Other | | 0.08025 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137414 ave 137414 max 137414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137414 Ave neighs/atom = 1184.6 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 : 1685042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685042 -13.8192 -13.8192 1.5726338 7.9324981 -7.0033174 3.7887208 -13.8192 0 1685100 -13.819212 -13.819212 -0.18759321 0.027186279 -0.152646 -0.43731992 -13.819212 0 1685200 -13.819213 -13.819213 -0.00079654581 0.0072077268 0.0055655199 -0.015162884 -13.819213 0 1685300 -13.819213 -13.819213 0.00071146162 0.003132361 -0.00092754716 -7.0429012e-05 -13.819213 0 1685400 -13.819213 -13.819213 0.0019194215 0.0041813568 0.0056274049 -0.004050497 -13.819213 0 1685500 -13.819213 -13.819213 0.00017889763 0.00022456011 0.00014181892 0.00017031385 -13.819213 0 1685600 -13.819213 -13.819213 5.1894816e-07 6.8883136e-07 3.1899906e-07 5.4901407e-07 -13.819213 0 1685700 -13.819213 -13.819213 1.5273215e-10 -1.7864898e-08 -2.2162183e-09 2.0539313e-08 -13.819213 0 1685794 -13.819213 -13.819213 -3.3661897e-11 -1.3887756e-10 -8.0993568e-12 4.5991228e-11 -13.819213 0 Loop time of 11.4409 on 1 procs for 752 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8192004567 -13.8192126539 -13.8192126539 Force two-norm initial, final = 0.0364161 6.13953e-13 Force max component initial, final = 0.0256359 4.48768e-13 Final line search alpha, max atom move = 1 4.48768e-13 Iterations, force evaluations = 752 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.202 | 11.202 | 11.202 | 0.0 | 97.91 Neigh | 0.011238 | 0.011238 | 0.011238 | 0.0 | 0.10 Comm | 0.061238 | 0.061238 | 0.061238 | 0.0 | 0.54 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.00 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.01 Other | | 0.1652 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137326 ave 137326 max 137326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137326 Ave neighs/atom = 1183.84 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 : 1685794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685794 -13.81437 -13.81437 7.4136398 7.3073386 -5.4966245 20.430205 -13.81437 0 1685800 -13.814527 -13.814527 -3.0636149 0.08663973 -10.676408 1.3989238 -13.814527 0 1685900 -13.814604 -13.814604 0.057821862 0.32655956 0.44861892 -0.6017129 -13.814604 0 1686000 -13.814605 -13.814605 0.0092219013 0.0012268726 0.0040465396 0.022392292 -13.814605 0 1686100 -13.814605 -13.814605 0.006643959 -0.00094283657 0.00093615552 0.019938558 -13.814605 0 1686200 -13.814605 -13.814605 -0.0010805648 -0.030847212 -0.012800287 0.040405805 -13.814605 0 1686300 -13.814605 -13.814605 -0.0022919601 0.034671143 -0.026843209 -0.014703814 -13.814605 0 1686400 -13.814605 -13.814605 -8.9383268e-05 -0.0045751847 0.002390647 0.0019163878 -13.814605 0 1686500 -13.814605 -13.814605 -0.0055563195 -0.0056355696 -0.0057388169 -0.0052945721 -13.814605 0 1686600 -13.814605 -13.814605 0.0034520572 -0.00020637323 -0.00059342059 0.011155965 -13.814605 0 1686700 -13.814605 -13.814605 -0.00042379064 -0.00037776389 -0.00037703669 -0.00051657133 -13.814605 0 1686800 -13.814605 -13.814605 0.00022515932 0.00038501242 0.0004155342 -0.00012506865 -13.814605 0 1686900 -13.814605 -13.814605 -4.4747378e-05 -2.92131e-05 -5.8079885e-05 -4.6949151e-05 -13.814605 0 1687000 -13.814605 -13.814605 -1.1004078e-05 -4.0868736e-06 -1.2879038e-05 -1.6046323e-05 -13.814605 0 1687100 -13.814605 -13.814605 -1.130517e-07 -1.5481081e-07 -5.6088689e-08 -1.282556e-07 -13.814605 0 1687149 -13.814605 -13.814605 8.3434577e-10 7.0260191e-10 1.2872822e-09 5.1315322e-10 -13.814605 0 Loop time of 20.6087 on 1 procs for 1355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.814369823 -13.8146046771 -13.8146046771 Force two-norm initial, final = 0.0736894 7.83061e-12 Force max component initial, final = 0.0660287 4.16182e-12 Final line search alpha, max atom move = 1 4.16182e-12 Iterations, force evaluations = 1355 2704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.162 | 20.162 | 20.162 | 0.0 | 97.83 Neigh | 0.037433 | 0.037433 | 0.037433 | 0.0 | 0.18 Comm | 0.11091 | 0.11091 | 0.11091 | 0.0 | 0.54 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.0013375 | 0.0013375 | 0.0013375 | 0.0 | 0.01 Other | | 0.2967 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137350 ave 137350 max 137350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137350 Ave neighs/atom = 1184.05 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 : 1687149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687149 -13.806241 -13.806241 12.792871 5.862311 -3.6347888 36.151091 -13.806241 0 1687200 -13.806891 -13.806891 0.37615979 0.37715176 0.38448367 0.36684396 -13.806891 0 1687300 -13.806927 -13.806927 0.00067861588 0.017402691 0.095374285 -0.11074113 -13.806927 0 1687400 -13.806927 -13.806927 0.021814424 -0.05176853 0.04147481 0.075736991 -13.806927 0 1687500 -13.806927 -13.806927 0.015655916 0.033049667 0.007032777 0.0068853034 -13.806927 0 1687600 -13.806927 -13.806927 6.0999305e-05 -3.3708374e-05 0.00026403145 -4.7325161e-05 -13.806927 0 1687700 -13.806927 -13.806927 0.00083549699 0.0003043016 -0.00046311745 0.0026653068 -13.806927 0 1687800 -13.806927 -13.806927 0.00022081349 0.00031660255 -7.2860948e-05 0.00041869887 -13.806927 0 1687863 -13.806927 -13.806927 7.4485891e-08 -6.6199263e-06 1.1666521e-06 5.6767318e-06 -13.806927 0 Loop time of 10.886 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8062412156 -13.8069270004 -13.8069270004 Force two-norm initial, final = 0.121491 4.30342e-08 Force max component initial, final = 0.116863 2.14087e-08 Final line search alpha, max atom move = 0.5 1.07043e-08 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.618 | 10.618 | 10.618 | 0.0 | 97.54 Neigh | 0.050438 | 0.050438 | 0.050438 | 0.0 | 0.46 Comm | 0.060045 | 0.060045 | 0.060045 | 0.0 | 0.55 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.01 Other | | 0.1563 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137238 ave 137238 max 137238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137238 Ave neighs/atom = 1183.09 Neighbor list builds = 27 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 : 1687863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687863 -13.796273 -13.796273 16.294633 3.8106042 -2.0026635 47.075958 -13.796273 0 1687900 -13.797295 -13.797295 -0.90013092 -2.4486098 -0.43335688 0.18157393 -13.797295 0 1688000 -13.797377 -13.797377 -0.66966247 -1.1005161 -0.27195937 -0.63651192 -13.797377 0 1688100 -13.797381 -13.797381 0.05748542 0.13765834 0.015123377 0.019674546 -13.797381 0 1688200 -13.797381 -13.797381 0.0017762749 0.011608687 -0.010133061 0.0038531985 -13.797381 0 1688300 -13.797381 -13.797381 0.00097284417 0.00015376521 0.0027756194 -1.0852121e-05 -13.797381 0 1688400 -13.797381 -13.797381 -4.1578172e-05 -2.5494992e-05 -5.9698541e-05 -3.9540983e-05 -13.797381 0 1688445 -13.797381 -13.797381 -0.00017242245 -0.00071364929 -0.00012396981 0.00032035176 -13.797381 0 Loop time of 8.9402 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7962729352 -13.7973808316 -13.7973808316 Force two-norm initial, final = 0.15614 2.56696e-06 Force max component initial, final = 0.152237 2.30921e-06 Final line search alpha, max atom move = 1 2.30921e-06 Iterations, force evaluations = 582 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6739 | 8.6739 | 8.6739 | 0.0 | 97.02 Neigh | 0.086119 | 0.086119 | 0.086119 | 0.0 | 0.96 Comm | 0.051548 | 0.051548 | 0.051548 | 0.0 | 0.58 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.01 Other | | 0.1279 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137278 ave 137278 max 137278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137278 Ave neighs/atom = 1183.43 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 : 1688445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688445 -13.785866 -13.785866 17.815653 1.7635065 -0.75957978 52.443033 -13.785866 0 1688500 -13.787121 -13.787121 -0.78432665 -0.76753681 0.42472115 -2.0101643 -13.787121 0 1688600 -13.787177 -13.787177 0.18012656 -0.52388172 2.5417138 -1.4774524 -13.787177 0 1688700 -13.787184 -13.787184 0.0011879716 -0.007639674 -0.02366738 0.034870969 -13.787184 0 1688800 -13.787184 -13.787184 0.0036305173 0.0069978422 0.0099143109 -0.0060206014 -13.787184 0 1688900 -13.787184 -13.787184 0.0028171237 -0.0069116986 0.01180512 0.0035579493 -13.787184 0 1689000 -13.787184 -13.787184 0.0034259222 0.0028190548 0.0037892554 0.0036694563 -13.787184 0 1689100 -13.787184 -13.787184 0.0014686797 0.0013280871 0.0012563453 0.0018216066 -13.787184 0 1689155 -13.787184 -13.787184 -6.8234741e-07 -2.5041479e-05 4.6371927e-05 -2.337749e-05 -13.787184 0 Loop time of 10.9227 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7858658122 -13.7871838278 -13.7871838278 Force two-norm initial, final = 0.173325 2.12477e-07 Force max component initial, final = 0.169678 1.50112e-07 Final line search alpha, max atom move = 0.5 7.50562e-08 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.598 | 10.598 | 10.598 | 0.0 | 97.02 Neigh | 0.10256 | 0.10256 | 0.10256 | 0.0 | 0.94 Comm | 0.064082 | 0.064082 | 0.064082 | 0.0 | 0.59 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.01 Other | | 0.1575 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137062 ave 137062 max 137062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137062 Ave neighs/atom = 1181.57 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 : 1689155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689155 -13.775925 -13.775925 17.555934 -0.020606092 -0.036137263 52.724544 -13.775925 0 1689200 -13.777173 -13.777173 -0.23073894 -1.772061 0.63006104 0.44978315 -13.777173 0 1689300 -13.777228 -13.777228 0.016136003 0.039617961 0.0023404559 0.0064495914 -13.777228 0 1689400 -13.777228 -13.777228 0.052048429 -0.016092312 0.080512379 0.09172522 -13.777228 0 1689500 -13.777228 -13.777228 0.007447174 -0.0017962238 0.011490931 0.012646815 -13.777228 0 1689600 -13.777228 -13.777228 0.012368958 -0.020911414 0.027432837 0.030585449 -13.777228 0 1689700 -13.777228 -13.777228 0.0052234545 0.017820949 -0.018632545 0.016481959 -13.777228 0 1689800 -13.777228 -13.777228 -0.012298779 -0.020587991 -0.0087278832 -0.0075804625 -13.777228 0 1689900 -13.777228 -13.777228 -0.0005924733 -0.001032195 -0.00057291206 -0.00017231291 -13.777228 0 1689943 -13.777228 -13.777228 -0.00011683427 -0.00018556099 -0.00029936234 0.00013442051 -13.777228 0 Loop time of 12.0708 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.7759245498 -13.7772283993 -13.7772283993 Force two-norm initial, final = 0.174139 2.05288e-06 Force max component initial, final = 0.170683 9.69613e-07 Final line search alpha, max atom move = 0.5 4.84807e-07 Iterations, force evaluations = 788 1573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.734 | 11.734 | 11.734 | 0.0 | 97.21 Neigh | 0.090896 | 0.090896 | 0.090896 | 0.0 | 0.75 Comm | 0.0697 | 0.0697 | 0.0697 | 0.0 | 0.58 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.01 Other | | 0.1751 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137086 ave 137086 max 137086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137086 Ave neighs/atom = 1181.78 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 : 1689943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689943 -13.766898 -13.766898 16.328943 -1.20802 0.38896487 49.805885 -13.766898 0 1690000 -13.768018 -13.768018 -0.19301485 -0.034490583 -0.20320923 -0.34134474 -13.768018 0 1690100 -13.768047 -13.768047 -0.11649042 0.026800064 -0.28281034 -0.09346099 -13.768047 0 1690200 -13.768047 -13.768047 0.0071878288 -0.0014499759 0.016676751 0.0063367117 -13.768047 0 1690300 -13.768047 -13.768047 -0.0035801053 -0.0053810031 -0.0052184399 -0.00014087282 -13.768047 0 1690400 -13.768047 -13.768047 -0.0010244709 -0.001764616 0.00027936238 -0.001588159 -13.768047 0 1690500 -13.768047 -13.768047 0.0047259425 0.0092554744 0.0015083032 0.0034140499 -13.768047 0 1690600 -13.768047 -13.768047 -0.00013763752 -0.00022764496 -0.00028530415 0.00010003655 -13.768047 0 1690662 -13.768047 -13.768047 4.9218494e-05 4.888738e-05 5.1383945e-05 4.7384156e-05 -13.768047 0 Loop time of 10.9504 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7668980312 -13.7680474941 -13.7680474941 Force two-norm initial, final = 0.164543 3.54812e-07 Force max component initial, final = 0.161327 1.6652e-07 Final line search alpha, max atom move = 0.5 8.32601e-08 Iterations, force evaluations = 719 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.692 | 10.692 | 10.692 | 0.0 | 97.64 Neigh | 0.037566 | 0.037566 | 0.037566 | 0.0 | 0.34 Comm | 0.060954 | 0.060954 | 0.060954 | 0.0 | 0.56 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.01 Other | | 0.1586 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137020 ave 137020 max 137020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137020 Ave neighs/atom = 1181.21 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 : 1690662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690662 -13.758973 -13.758973 14.503516 -2.005282 0.5930176 44.922813 -13.758973 0 1690700 -13.759854 -13.759854 -0.28593421 -0.23767779 -0.32214384 -0.297981 -13.759854 0 1690800 -13.759907 -13.759907 -0.00018473258 0.041451847 0.039280087 -0.081286132 -13.759907 0 1690900 -13.759907 -13.759907 0.12799838 0.06403124 0.18003761 0.13992628 -13.759907 0 1691000 -13.759907 -13.759907 0.0077239446 0.018140183 -0.029580647 0.034612298 -13.759907 0 1691100 -13.759907 -13.759907 -0.0024000242 -0.001668268 -0.0030693261 -0.0024624786 -13.759907 0 1691200 -13.759907 -13.759907 0.00040286885 0.00025574588 0.00042525767 0.000527603 -13.759907 0 1691300 -13.759907 -13.759907 -0.0002816901 -0.0002469559 0.00021391728 -0.0008120317 -13.759907 0 1691400 -13.759907 -13.759907 9.4740456e-05 -8.5622006e-05 0.00038882224 -1.8978865e-05 -13.759907 0 1691500 -13.759907 -13.759907 3.8628776e-07 -6.8025795e-07 2.2393028e-06 -4.0018156e-07 -13.759907 0 1691600 -13.759907 -13.759907 5.228525e-08 8.40731e-08 4.5384563e-08 2.7398087e-08 -13.759907 0 1691700 -13.759907 -13.759907 1.0247544e-09 2.4081008e-09 8.4432032e-11 5.8173022e-10 -13.759907 0 1691758 -13.759907 -13.759907 1.4746821e-11 -1.3196456e-11 4.4307795e-11 1.3129123e-11 -13.759907 0 Loop time of 16.7086 on 1 procs for 1096 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7589731065 -13.7599074279 -13.7599074279 Force two-norm initial, final = 0.148525 4.78282e-13 Force max component initial, final = 0.145591 1.56344e-13 Final line search alpha, max atom move = 1 1.56344e-13 Iterations, force evaluations = 1096 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.319 | 16.319 | 16.319 | 0.0 | 97.67 Neigh | 0.052657 | 0.052657 | 0.052657 | 0.0 | 0.32 Comm | 0.092985 | 0.092985 | 0.092985 | 0.0 | 0.56 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.01 Other | | 0.2423 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136973 ave 136973 max 136973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136973 Ave neighs/atom = 1180.8 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 : 1691758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691758 -13.752198 -13.752198 12.530743 -2.2980333 0.65633631 39.233925 -13.752198 0 1691800 -13.752874 -13.752874 0.22653188 0.15894153 0.60431847 -0.083664351 -13.752874 0 1691900 -13.752908 -13.752908 -0.49712354 -0.8048406 -0.54491528 -0.14161475 -13.752908 0 1692000 -13.75291 -13.75291 -0.024369949 -0.064835398 -0.12378894 0.11551449 -13.75291 0 1692100 -13.75291 -13.75291 0.017500998 0.083224682 -0.081016295 0.050294605 -13.75291 0 1692200 -13.75291 -13.75291 -0.00091366839 0.0073961889 -0.0079532939 -0.0021839002 -13.75291 0 1692300 -13.75291 -13.75291 -7.9199677e-05 -0.00014815002 -1.0962205e-05 -7.8486805e-05 -13.75291 0 1692400 -13.75291 -13.75291 1.3201043e-05 7.4392857e-06 1.7985177e-05 1.4178667e-05 -13.75291 0 1692500 -13.75291 -13.75291 -4.3809824e-08 2.6506817e-07 -6.6859031e-08 -3.2963861e-07 -13.75291 0 1692587 -13.75291 -13.75291 9.0840148e-07 5.4317455e-07 1.2898162e-06 8.922137e-07 -13.75291 0 Loop time of 12.7053 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7521976553 -13.7529100426 -13.7529100426 Force two-norm initial, final = 0.129806 5.39127e-09 Force max component initial, final = 0.127219 4.18402e-09 Final line search alpha, max atom move = 1 4.18402e-09 Iterations, force evaluations = 829 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.395 | 12.395 | 12.395 | 0.0 | 97.56 Neigh | 0.052774 | 0.052774 | 0.052774 | 0.0 | 0.42 Comm | 0.071749 | 0.071749 | 0.071749 | 0.0 | 0.56 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.01 Other | | 0.1844 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136885 ave 136885 max 136885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136885 Ave neighs/atom = 1180.04 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 : 1692587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692587 -13.746555 -13.746555 10.476577 -2.2808542 0.5870083 33.123578 -13.746555 0 1692600 -13.746965 -13.746965 0.2964089 0.6496197 0.67899495 -0.43938795 -13.746965 0 1692700 -13.747063 -13.747063 -0.11815601 -0.3871084 0.0559316 -0.023291239 -13.747063 0 1692800 -13.747066 -13.747066 0.046639176 0.046739191 -0.041836474 0.13501481 -13.747066 0 1692900 -13.747066 -13.747066 0.0028141237 0.0028899457 -0.011053306 0.016605731 -13.747066 0 1693000 -13.747066 -13.747066 0.0012066042 0.0010033835 -0.00018695744 0.0028033864 -13.747066 0 1693100 -13.747066 -13.747066 -8.2786382e-05 0.0012586498 5.1878305e-05 -0.0015588873 -13.747066 0 1693200 -13.747066 -13.747066 -0.00032929341 -0.00033243533 -0.00083447263 0.00017902774 -13.747066 0 1693296 -13.747066 -13.747066 2.115368e-07 4.1295878e-06 5.8048519e-06 -9.2998293e-06 -13.747066 0 Loop time of 10.7957 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7465554241 -13.747066141 -13.747066141 Force two-norm initial, final = 0.109661 1.11003e-07 Force max component initial, final = 0.107455 3.01691e-08 Final line search alpha, max atom move = 0.5 1.50845e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.538 | 10.538 | 10.538 | 0.0 | 97.61 Neigh | 0.041527 | 0.041527 | 0.041527 | 0.0 | 0.38 Comm | 0.059505 | 0.059505 | 0.059505 | 0.0 | 0.55 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.00 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.01 Other | | 0.1557 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136797 ave 136797 max 136797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136797 Ave neighs/atom = 1179.28 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 : 1693296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693296 -13.742003 -13.742003 8.4203613 -2.1070809 0.49841123 26.869754 -13.742003 0 1693300 -13.742047 -13.742047 -12.072614 -20.033484 -21.19133 5.006973 -13.742047 0 1693400 -13.742342 -13.742342 0.31474815 0.53372974 0.35931692 0.051197796 -13.742342 0 1693500 -13.742344 -13.742344 -0.11544803 -0.11938812 -0.12737517 -0.099580801 -13.742344 0 1693600 -13.742344 -13.742344 0.0051683484 -0.00089023818 0.0090390945 0.0073561888 -13.742344 0 1693700 -13.742344 -13.742344 0.0052481638 0.0058714968 0.010035324 -0.00016232956 -13.742344 0 1693800 -13.742344 -13.742344 -0.00023107531 -0.00083548708 -0.00024205933 0.00038432047 -13.742344 0 1693900 -13.742344 -13.742344 -1.9268484e-05 0.00058400883 -0.00043804521 -0.00020376908 -13.742344 0 1693951 -13.742344 -13.742344 -1.6324933e-05 -0.00011372411 0.00011362832 -4.8879012e-05 -13.742344 0 Loop time of 9.93846 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7420032073 -13.7423437973 -13.7423437973 Force two-norm initial, final = 0.0890281 5.50965e-07 Force max component initial, final = 0.0872015 3.69207e-07 Final line search alpha, max atom move = 1 3.69207e-07 Iterations, force evaluations = 655 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7065 | 9.7065 | 9.7065 | 0.0 | 97.67 Neigh | 0.03341 | 0.03341 | 0.03341 | 0.0 | 0.34 Comm | 0.054462 | 0.054462 | 0.054462 | 0.0 | 0.55 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.01 Other | | 0.1432 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136869 ave 136869 max 136869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136869 Ave neighs/atom = 1179.91 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 : 1693951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693951 -13.73849 -13.73849 6.4564257 -1.7866224 0.40219462 20.753705 -13.73849 0 1694000 -13.738688 -13.738688 -0.5908479 -0.55626363 -0.63457383 -0.58170622 -13.738688 0 1694100 -13.738695 -13.738695 -0.016764719 -0.24522331 -0.30095705 0.49588621 -13.738695 0 1694200 -13.738696 -13.738696 -0.017404067 -0.15030909 -0.013477263 0.11157415 -13.738696 0 1694300 -13.738696 -13.738696 0.0078106471 -0.077332685 0.066609867 0.03415476 -13.738696 0 1694400 -13.738697 -13.738697 -0.0064708989 -0.008545958 -0.017177175 0.0063104364 -13.738697 0 1694500 -13.738697 -13.738697 -0.0031972878 0.00036518678 0.0018438712 -0.011800922 -13.738697 0 1694600 -13.738697 -13.738697 -4.6693896e-05 -0.00012090778 0.00014797948 -0.00016715339 -13.738697 0 1694700 -13.738697 -13.738697 2.9115126e-05 1.8673652e-05 4.6341358e-05 2.2330367e-05 -13.738697 0 1694800 -13.738697 -13.738697 6.4196658e-05 0.00015445492 6.1751495e-05 -2.3616446e-05 -13.738697 0 1694900 -13.738697 -13.738697 -9.2886777e-09 8.9990604e-07 -5.2270076e-07 -4.0507131e-07 -13.738697 0 1695000 -13.738697 -13.738697 -2.2951533e-08 -2.3656891e-08 -2.6705071e-08 -1.8492636e-08 -13.738697 0 1695100 -13.738697 -13.738697 7.9248975e-09 -2.2523891e-09 3.3514573e-09 2.2675624e-08 -13.738697 0 1695200 -13.738697 -13.738697 1.0235934e-08 1.6681464e-08 1.1989705e-08 2.0366321e-09 -13.738697 0 1695300 -13.738697 -13.738697 -3.2113695e-10 -1.8196377e-10 1.6188224e-11 -7.9763532e-10 -13.738697 0 1695301 -13.738697 -13.738697 -2.5633008e-10 -5.1998778e-10 -5.6822481e-10 3.1922235e-10 -13.738697 0 Loop time of 20.4702 on 1 procs for 1350 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7384903337 -13.7386966507 -13.7386966507 Force two-norm initial, final = 0.0688134 3.02397e-12 Force max component initial, final = 0.067375 1.84512e-12 Final line search alpha, max atom move = 1 1.84512e-12 Iterations, force evaluations = 1350 2695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.025 | 20.025 | 20.025 | 0.0 | 97.82 Neigh | 0.037267 | 0.037267 | 0.037267 | 0.0 | 0.18 Comm | 0.11038 | 0.11038 | 0.11038 | 0.0 | 0.54 Output | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.00 Modify | 0.0012815 | 0.0012815 | 0.0012815 | 0.0 | 0.01 Other | | 0.296 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136781 ave 136781 max 136781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136781 Ave neighs/atom = 1179.15 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 : 1695301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695301 -13.735972 -13.735972 4.5926089 -1.360912 0.28676151 14.851977 -13.735972 0 1695400 -13.736079 -13.736079 -0.051961498 -0.15646332 0.10990597 -0.10932714 -13.736079 0 1695500 -13.736079 -13.736079 -0.029553557 -0.028894611 0.061561435 -0.1213275 -13.736079 0 1695600 -13.736079 -13.736079 -0.014101931 -0.04893845 0.011149003 -0.0045163459 -13.736079 0 1695700 -13.73608 -13.73608 -0.047814643 -0.030845512 -0.031113046 -0.08148537 -13.73608 0 1695800 -13.73608 -13.73608 -0.0041738707 -0.0034892802 -0.01382443 0.0047920981 -13.73608 0 1695900 -13.73608 -13.73608 -0.021136778 -0.030847915 0.0026325016 -0.035194922 -13.73608 0 1696000 -13.73608 -13.73608 -0.0011173362 0.00041177675 -0.00044653963 -0.0033172457 -13.73608 0 1696100 -13.73608 -13.73608 -0.00049413001 0.0015283824 -0.0023549296 -0.00065584282 -13.73608 0 1696200 -13.73608 -13.73608 -0.00067798875 -0.00097989005 -0.00066805231 -0.00038602388 -13.73608 0 1696300 -13.73608 -13.73608 -0.00011207579 -0.00050740344 0.00023940897 -6.8232908e-05 -13.73608 0 1696358 -13.73608 -13.73608 3.4231771e-07 -5.0257825e-07 2.1272377e-06 -5.9770631e-07 -13.73608 0 Loop time of 16.0884 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7359723609 -13.7360796557 -13.7360796557 Force two-norm initial, final = 0.049271 8.28071e-07 Force max component initial, final = 0.0482281 1.66188e-07 Final line search alpha, max atom move = 0.5 8.30942e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.744 | 15.744 | 15.744 | 0.0 | 97.86 Neigh | 0.022683 | 0.022683 | 0.022683 | 0.0 | 0.14 Comm | 0.087486 | 0.087486 | 0.087486 | 0.0 | 0.54 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.01 Other | | 0.2334 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136725 ave 136725 max 136725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136725 Ave neighs/atom = 1178.66 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 : 1696358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696358 -13.734417 -13.734417 2.8247371 -0.84989559 0.17931112 9.1447959 -13.734417 0 1696400 -13.734456 -13.734456 -0.053752593 -0.19553116 -0.058692575 0.092965957 -13.734456 0 1696500 -13.734457 -13.734457 0.008080027 0.01059622 -0.036222453 0.049866314 -13.734457 0 1696600 -13.734458 -13.734458 0.0076513191 0.03401037 0.017571663 -0.028628076 -13.734458 0 1696700 -13.734458 -13.734458 0.016941192 -0.030870888 0.042140835 0.039553629 -13.734458 0 1696800 -13.734458 -13.734458 0.0062281242 0.0015561696 0.0070992941 0.010028909 -13.734458 0 1696900 -13.734458 -13.734458 0.00021321953 -0.0015679279 -0.00033570246 0.0025432889 -13.734458 0 1697000 -13.734458 -13.734458 -0.00068424157 -0.00032548218 -0.0013935954 -0.00033364709 -13.734458 0 1697079 -13.734458 -13.734458 -4.6757738e-08 -1.708565e-06 3.7080651e-06 -2.1397733e-06 -13.734458 0 Loop time of 10.9489 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7344167232 -13.7344581224 -13.7344581224 Force two-norm initial, final = 0.0303436 1.02133e-07 Force max component initial, final = 0.0297011 2.49263e-08 Final line search alpha, max atom move = 0.5 1.24632e-08 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.715 | 10.715 | 10.715 | 0.0 | 97.86 Neigh | 0.015268 | 0.015268 | 0.015268 | 0.0 | 0.14 Comm | 0.059507 | 0.059507 | 0.059507 | 0.0 | 0.54 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.00 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.01 Other | | 0.1588 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136717 ave 136717 max 136717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136717 Ave neighs/atom = 1178.59 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 : 1697079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697079 -13.7338 -13.7338 1.1206829 -0.33025609 0.044263597 3.6480411 -13.7338 0 1697100 -13.733806 -13.733806 -0.013183337 0.10747997 -0.08986969 -0.057160289 -13.733806 0 1697200 -13.733807 -13.733807 0.019785637 0.019883902 0.02375647 0.015716538 -13.733807 0 1697300 -13.733807 -13.733807 -0.0068326893 -0.010197446 -0.0058357058 -0.0044649165 -13.733807 0 1697304 -13.733807 -13.733807 -0.00055369172 -0.0014111853 -0.00086594442 0.00061605455 -13.733807 0 Loop time of 3.43063 on 1 procs for 225 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7338001036 -13.7338067781 -13.7338067781 Force two-norm initial, final = 0.0121001 8.37449e-06 Force max component initial, final = 0.0118498 4.58412e-06 Final line search alpha, max atom move = 1 4.58412e-06 Iterations, force evaluations = 225 449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3543 | 3.3543 | 3.3543 | 0.0 | 97.78 Neigh | 0.0074823 | 0.0074823 | 0.0074823 | 0.0 | 0.22 Comm | 0.018742 | 0.018742 | 0.018742 | 0.0 | 0.55 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Other | | 0.04977 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136687 ave 136687 max 136687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136687 Ave neighs/atom = 1178.34 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697304 -13.734114 -13.734114 -0.53303182 0.15456662 -0.047098968 -1.7065631 -13.734114 0 1697400 -13.734115 -13.734115 -0.001113445 0.0018279223 -0.0037370827 -0.0014311745 -13.734115 0 1697500 -13.734115 -13.734115 -0.00053785206 -0.00036060726 -0.0009965138 -0.00025643512 -13.734115 0 1697600 -13.734115 -13.734115 -0.00083020706 0.00010365846 -0.0014611455 -0.0011331342 -13.734115 0 1697604 -13.734115 -13.734115 -0.00035194368 0.000473155 -0.00012317493 -0.0014058111 -13.734115 0 Loop time of 4.55519 on 1 procs for 300 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7341139053 -13.7341154006 -13.7341154006 Force two-norm initial, final = 0.0056622 4.88957e-06 Force max component initial, final = 0.00554361 4.56664e-06 Final line search alpha, max atom move = 1 4.56664e-06 Iterations, force evaluations = 300 599 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4602 | 4.4602 | 4.4602 | 0.0 | 97.91 Neigh | 0.0037398 | 0.0037398 | 0.0037398 | 0.0 | 0.08 Comm | 0.024668 | 0.024668 | 0.024668 | 0.0 | 0.54 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Other | | 0.06626 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136719 ave 136719 max 136719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136719 Ave neighs/atom = 1178.61 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697604 -13.735364 -13.735364 -2.1374249 0.66336896 -0.15960547 -6.9160381 -13.735364 0 1697700 -13.735388 -13.735388 -0.24492613 -0.31323417 -0.28598254 -0.13556168 -13.735388 0 1697800 -13.735388 -13.735388 -0.13533064 -0.17584586 -0.10872414 -0.12142191 -13.735388 0 1697900 -13.735389 -13.735389 -0.045924698 -0.071581113 -0.03402311 -0.032169871 -13.735389 0 1698000 -13.735389 -13.735389 0.02015208 0.0067330639 0.021316124 0.032407053 -13.735389 0 1698100 -13.735389 -13.735389 0.0006768636 0.00095196673 0.000516684 0.00056194007 -13.735389 0 1698200 -13.735389 -13.735389 0.00025884958 7.0131141e-05 0.00045172199 0.00025469561 -13.735389 0 1698300 -13.735389 -13.735389 1.0429967e-05 5.4422476e-05 -2.5978235e-05 2.8456608e-06 -13.735389 0 1698310 -13.735389 -13.735389 -3.9386604e-08 -9.3192416e-07 1.0981958e-06 -2.8443144e-07 -13.735389 0 Loop time of 10.7535 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7353636933 -13.7353886197 -13.7353886197 Force two-norm initial, final = 0.0229559 5.04604e-08 Force max component initial, final = 0.0224656 1.29598e-08 Final line search alpha, max atom move = 0.5 6.47991e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.527 | 10.527 | 10.527 | 0.0 | 97.90 Neigh | 0.011127 | 0.011127 | 0.011127 | 0.0 | 0.10 Comm | 0.058249 | 0.058249 | 0.058249 | 0.0 | 0.54 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.01 Other | | 0.156 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136807 ave 136807 max 136807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136807 Ave neighs/atom = 1179.37 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 : 1698310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698310 -13.73757 -13.73757 -3.6948998 1.135655 -0.24803295 -11.972321 -13.73757 0 1698400 -13.737646 -13.737646 0.063185894 -0.16036714 0.14847528 0.20144955 -13.737646 0 1698500 -13.737647 -13.737647 -0.042998689 -0.11546555 -0.081169845 0.067639327 -13.737647 0 1698600 -13.737647 -13.737647 0.0012449711 0.087518968 -0.066724742 -0.017059313 -13.737647 0 1698700 -13.737647 -13.737647 0.01059798 0.024669676 0.0057307458 0.001393519 -13.737647 0 1698800 -13.737647 -13.737647 -0.0039969888 -0.0028968684 -0.0034735388 -0.0056205592 -13.737647 0 1698900 -13.737647 -13.737647 5.2258235e-05 3.0496936e-05 3.935395e-05 8.6923819e-05 -13.737647 0 1699000 -13.737647 -13.737647 -1.3096998e-05 -9.7880405e-06 -5.0988403e-06 -2.4404114e-05 -13.737647 0 1699016 -13.737647 -13.737647 -1.3464911e-09 -3.9673876e-07 3.7772992e-07 1.4969359e-08 -13.737647 0 Loop time of 10.7189 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7375702007 -13.737646836 -13.737646836 Force two-norm initial, final = 0.0397369 6.49615e-09 Force max component initial, final = 0.0388864 1.28839e-09 Final line search alpha, max atom move = 0.5 6.44195e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.479 | 10.479 | 10.479 | 0.0 | 97.76 Neigh | 0.025944 | 0.025944 | 0.025944 | 0.0 | 0.24 Comm | 0.058232 | 0.058232 | 0.058232 | 0.0 | 0.54 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.01 Other | | 0.1548 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136775 ave 136775 max 136775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136775 Ave neighs/atom = 1179.09 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 : 1699016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699016 -13.740765 -13.740765 -5.2829303 1.5311616 -0.33795937 -17.041993 -13.740765 0 1699100 -13.74092 -13.74092 -0.013918389 -0.016447565 -0.0098190468 -0.015488555 -13.74092 0 1699200 -13.740922 -13.740922 0.014767267 -0.023716403 0.062074493 0.0059437113 -13.740922 0 1699300 -13.740922 -13.740922 -0.0027996969 0.0053421016 -0.016242527 0.0025013343 -13.740922 0 1699400 -13.740922 -13.740922 -0.00049668909 -0.0011693261 -0.00029364421 -2.7096898e-05 -13.740922 0 1699500 -13.740922 -13.740922 -9.9380297e-05 2.4740487e-05 -5.1436049e-05 -0.00027144533 -13.740922 0 1699506 -13.740922 -13.740922 -0.00025499259 -5.8854066e-05 -0.00022762641 -0.0004784973 -13.740922 0 Loop time of 7.43731 on 1 procs for 490 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.740764548 -13.7409217419 -13.7409217419 Force two-norm initial, final = 0.0565265 1.73229e-06 Force max component initial, final = 0.0553438 1.55391e-06 Final line search alpha, max atom move = 1 1.55391e-06 Iterations, force evaluations = 490 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2706 | 7.2706 | 7.2706 | 0.0 | 97.76 Neigh | 0.018439 | 0.018439 | 0.018439 | 0.0 | 0.25 Comm | 0.040528 | 0.040528 | 0.040528 | 0.0 | 0.54 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.01 Other | | 0.1072 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136703 ave 136703 max 136703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136703 Ave neighs/atom = 1178.47 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 : 1699506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699506 -13.744989 -13.744989 -6.8775407 1.7403527 -0.43005007 -21.942925 -13.744989 0 1699600 -13.745241 -13.745241 0.33273421 0.45025482 0.68272722 -0.1347794 -13.745241 0 1699700 -13.745255 -13.745255 0.12108048 0.0077476592 0.026461367 0.32903242 -13.745255 0 1699800 -13.745255 -13.745255 -0.027832484 -0.036862196 -0.037076079 -0.0095591766 -13.745255 0 1699900 -13.745255 -13.745255 -0.0016529978 -0.0057750936 0.0073601146 -0.0065440145 -13.745255 0 1700000 -13.745255 -13.745255 -0.0024430308 -0.0011536548 -0.00061131596 -0.0055641216 -13.745255 0 1700100 -13.745255 -13.745255 -5.7611704e-06 -6.033373e-09 -3.482191e-05 1.7544432e-05 -13.745255 0 1700200 -13.745255 -13.745255 -8.8573563e-06 -1.5193752e-05 1.5074478e-05 -2.6452795e-05 -13.745255 0 1700212 -13.745255 -13.745255 -1.9857677e-09 7.8997042e-08 -1.218716e-07 3.6917255e-08 -13.745255 0 Loop time of 10.7454 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7449885156 -13.7452550344 -13.7452550344 Force two-norm initial, final = 0.0727185 1.88429e-08 Force max component initial, final = 0.0712429 3.60438e-09 Final line search alpha, max atom move = 0.5 1.80219e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.482 | 10.482 | 10.482 | 0.0 | 97.55 Neigh | 0.048213 | 0.048213 | 0.048213 | 0.0 | 0.45 Comm | 0.0597 | 0.0597 | 0.0597 | 0.0 | 0.56 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.01 Other | | 0.1548 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136731 ave 136731 max 136731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136731 Ave neighs/atom = 1178.72 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 : 1700212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700212 -13.750288 -13.750288 -8.469474 1.8744744 -0.52368454 -26.759212 -13.750288 0 1700300 -13.750688 -13.750688 0.58442506 -0.25307914 0.71942181 1.2869325 -13.750688 0 1700400 -13.750692 -13.750692 -0.057390086 -0.12327268 -0.073720963 0.024823383 -13.750692 0 1700500 -13.750693 -13.750693 -0.054081728 -0.17551899 0.086558954 -0.073285145 -13.750693 0 1700600 -13.750693 -13.750693 -0.012087016 -0.02486708 -0.0050703214 -0.0063236461 -13.750693 0 1700700 -13.750693 -13.750693 -0.0057620674 0.00016870145 -0.0032423257 -0.014212578 -13.750693 0 1700800 -13.750693 -13.750693 -0.00092208028 -0.00032015103 -0.0010972693 -0.0013488205 -13.750693 0 1700900 -13.750693 -13.750693 -0.00033471821 -0.00010532456 -5.5788205e-05 -0.00084304186 -13.750693 0 1701000 -13.750693 -13.750693 -0.001607345 -0.0017933254 -0.0017314382 -0.0012972716 -13.750693 0 1701100 -13.750693 -13.750693 -0.0002208393 -0.00010352699 -0.00014956738 -0.00040942351 -13.750693 0 1701200 -13.750693 -13.750693 7.3909723e-06 5.4630898e-05 -3.7212219e-05 4.7542379e-06 -13.750693 0 1701275 -13.750693 -13.750693 -9.658216e-06 -1.0306591e-05 -8.9053838e-06 -9.7626727e-06 -13.750693 0 Loop time of 16.2228 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7502883481 -13.7506931261 -13.7506931261 Force two-norm initial, final = 0.0886131 8.59434e-08 Force max component initial, final = 0.0868537 3.34388e-08 Final line search alpha, max atom move = 0.5 1.67194e-08 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.832 | 15.832 | 15.832 | 0.0 | 97.59 Neigh | 0.06368 | 0.06368 | 0.06368 | 0.0 | 0.39 Comm | 0.090979 | 0.090979 | 0.090979 | 0.0 | 0.56 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.01 Other | | 0.2353 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136851 ave 136851 max 136851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136851 Ave neighs/atom = 1179.75 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701275 -13.756708 -13.756708 -9.9929243 1.8641327 -0.5356775 -31.307228 -13.756708 0 1701300 -13.757221 -13.757221 -0.9794735 -0.87354305 -0.9401018 -1.1247757 -13.757221 0 1701400 -13.757276 -13.757276 0.0049334936 -0.033721758 0.098788737 -0.050266499 -13.757276 0 1701500 -13.757276 -13.757276 -0.033154418 -0.040911818 -0.023551956 -0.034999481 -13.757276 0 1701600 -13.757276 -13.757276 -0.0025134533 -0.014987287 -0.0014775228 0.0089244503 -13.757276 0 1701700 -13.757276 -13.757276 0.0010420887 0.00230415 -0.004377177 0.0051992932 -13.757276 0 1701800 -13.757276 -13.757276 -0.0015634959 -0.00061886312 -0.0023194267 -0.0017521978 -13.757276 0 1701881 -13.757276 -13.757276 0.00012304394 0.00045456273 8.080686e-06 -9.3511584e-05 -13.757276 0 Loop time of 9.29042 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7567078834 -13.7572760332 -13.7572760332 Force two-norm initial, final = 0.103602 1.51272e-06 Force max component initial, final = 0.101577 1.47412e-06 Final line search alpha, max atom move = 1 1.47412e-06 Iterations, force evaluations = 606 1211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.03 | 9.03 | 9.03 | 0.0 | 97.20 Neigh | 0.071175 | 0.071175 | 0.071175 | 0.0 | 0.77 Comm | 0.054027 | 0.054027 | 0.054027 | 0.0 | 0.58 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.01 Other | | 0.1345 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136923 ave 136923 max 136923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136923 Ave neighs/atom = 1180.37 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701881 -13.764262 -13.764262 -11.472132 1.6610121 -0.51791993 -35.559489 -13.764262 0 1701900 -13.764898 -13.764898 -0.51314821 -0.72752453 0.47407052 -1.2859906 -13.764898 0 1702000 -13.765011 -13.765011 -0.21696164 -0.0013907679 -0.46435896 -0.18513518 -13.765011 0 1702100 -13.765011 -13.765011 0.077225846 -0.0058488011 -0.028169592 0.26569593 -13.765011 0 1702200 -13.765012 -13.765012 0.0072805188 -0.056194863 0.041511135 0.036525284 -13.765012 0 1702300 -13.765012 -13.765012 -0.0028400732 -0.011851485 0.025748613 -0.022417348 -13.765012 0 1702400 -13.765012 -13.765012 -0.0020181365 -0.0026071001 -0.0031053175 -0.00034199189 -13.765012 0 1702500 -13.765012 -13.765012 0.0068911022 -0.0022691467 0.0037198715 0.019222582 -13.765012 0 1702600 -13.765012 -13.765012 0.00045962006 -0.00086899675 -0.00063421058 0.0028820675 -13.765012 0 1702700 -13.765012 -13.765012 -8.9668733e-06 2.2864453e-05 2.3000787e-05 -7.276586e-05 -13.765012 0 1702800 -13.765012 -13.765012 9.0634872e-06 3.4303167e-06 -3.7284624e-06 2.7488607e-05 -13.765012 0 1702900 -13.765012 -13.765012 -2.511371e-07 6.5475681e-08 4.6747567e-07 -1.2863627e-06 -13.765012 0 1703000 -13.765012 -13.765012 -2.1860015e-08 -7.9615956e-08 -4.7274479e-08 6.131039e-08 -13.765012 0 1703100 -13.765012 -13.765012 -5.43802e-08 -1.6102692e-07 -1.3304195e-07 1.3092828e-07 -13.765012 0 1703200 -13.765012 -13.765012 -9.0159581e-10 -1.5576775e-09 -3.7137735e-09 2.5666636e-09 -13.765012 0 1703290 -13.765012 -13.765012 -2.526015e-10 -2.7851846e-10 -1.7127572e-10 -3.0801033e-10 -13.765012 0 Loop time of 21.483 on 1 procs for 1409 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7642615689 -13.7650116002 -13.7650116002 Force two-norm initial, final = 0.117584 3.18441e-12 Force max component initial, final = 0.115324 9.9893e-13 Final line search alpha, max atom move = 0.5 4.99465e-13 Iterations, force evaluations = 1409 2815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.982 | 20.982 | 20.982 | 0.0 | 97.67 Neigh | 0.067473 | 0.067473 | 0.067473 | 0.0 | 0.31 Comm | 0.11989 | 0.11989 | 0.11989 | 0.0 | 0.56 Output | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.00 Modify | 0.0012965 | 0.0012965 | 0.0012965 | 0.0 | 0.01 Other | | 0.3118 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136963 ave 136963 max 136963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136963 Ave neighs/atom = 1180.72 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 : 1703290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703290 -13.772904 -13.772904 -12.818652 1.1926318 -0.42523053 -39.223356 -13.772904 0 1703300 -13.773589 -13.773589 -19.777739 -10.96887 -9.9839747 -38.380371 -13.773589 0 1703400 -13.773828 -13.773828 -0.27073268 -2.1154225 2.2371899 -0.93396546 -13.773828 0 1703500 -13.773836 -13.773836 0.28558898 0.089038396 0.0091391314 0.75858942 -13.773836 0 1703600 -13.773837 -13.773837 0.016303993 0.11039943 -0.097031678 0.03554423 -13.773837 0 1703700 -13.773837 -13.773837 0.012639227 -0.00010267985 0.0075809954 0.030439365 -13.773837 0 1703800 -13.773837 -13.773837 0.033274261 0.0059368488 0.033216994 0.06066894 -13.773837 0 1703900 -13.773837 -13.773837 0.0012355749 0.0013058178 0.0022684815 0.00013242531 -13.773837 0 1704000 -13.773837 -13.773837 -1.7455876e-05 1.8715355e-05 -1.5163013e-05 -5.5919969e-05 -13.773837 0 1704100 -13.773837 -13.773837 -5.7134784e-08 -0.00018066069 0.00025564041 -7.5151118e-05 -13.773837 0 1704200 -13.773837 -13.773837 -6.6210668e-05 -0.0001226479 3.9055292e-05 -0.00011503939 -13.773837 0 1704300 -13.773837 -13.773837 -2.6716116e-05 -5.2793704e-05 -5.3891929e-06 -2.1965451e-05 -13.773837 0 1704347 -13.773837 -13.773837 -1.2371556e-09 -1.03156e-08 -3.4737771e-08 4.1341904e-08 -13.773837 0 Loop time of 16.184 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7729039818 -13.7738367994 -13.7738367994 Force two-norm initial, final = 0.129606 5.06036e-09 Force max component initial, final = 0.127143 9.61522e-10 Final line search alpha, max atom move = 0.5 4.80761e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.743 | 15.743 | 15.743 | 0.0 | 97.28 Neigh | 0.11198 | 0.11198 | 0.11198 | 0.0 | 0.69 Comm | 0.093293 | 0.093293 | 0.093293 | 0.0 | 0.58 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.00 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.01 Other | | 0.2342 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137064 ave 137064 max 137064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137064 Ave neighs/atom = 1181.59 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 : 1704347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704347 -13.782474 -13.782474 -13.826627 0.40125351 -0.15594063 -41.725194 -13.782474 0 1704400 -13.783507 -13.783507 0.50434257 0.086391766 -0.82474262 2.2513786 -13.783507 0 1704500 -13.783555 -13.783555 0.21054623 0.22964577 0.41442366 -0.012430755 -13.783555 0 1704600 -13.783556 -13.783556 -0.0043994545 -0.0073301829 -0.024710634 0.018842453 -13.783556 0 1704700 -13.783556 -13.783556 0.0010877442 0.027114447 -0.020494225 -0.0033569896 -13.783556 0 1704800 -13.783556 -13.783556 0.00033282172 0.0010106906 0.0010140873 -0.0010263128 -13.783556 0 1704900 -13.783556 -13.783556 2.1388857e-05 1.2162292e-05 7.1330893e-06 4.4871189e-05 -13.783556 0 1705000 -13.783556 -13.783556 1.6666543e-05 1.5189371e-05 1.4029136e-05 2.0781123e-05 -13.783556 0 1705053 -13.783556 -13.783556 -2.6818135e-08 -3.8971553e-09 -6.3813335e-08 -1.2743915e-08 -13.783556 0 Loop time of 10.8221 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7824737662 -13.7835560283 -13.7835560283 Force two-norm initial, final = 0.137813 1.63975e-08 Force max component initial, final = 0.13518 3.47562e-09 Final line search alpha, max atom move = 0.5 1.73781e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.501 | 10.501 | 10.501 | 0.0 | 97.03 Neigh | 0.10066 | 0.10066 | 0.10066 | 0.0 | 0.93 Comm | 0.06372 | 0.06372 | 0.06372 | 0.0 | 0.59 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.01 Other | | 0.1562 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137102 ave 137102 max 137102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137102 Ave neighs/atom = 1181.91 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 : 1705053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705053 -13.792601 -13.792601 -14.309567 -0.81645247 0.35020471 -42.462454 -13.792601 0 1705100 -13.793667 -13.793667 0.85029554 3.9467272 -2.0040669 0.60822633 -13.793667 0 1705200 -13.793743 -13.793743 -0.0032043882 -0.0094710861 -0.0077813733 0.0076392946 -13.793743 0 1705300 -13.793744 -13.793744 -0.01901734 -0.036598254 -0.010699238 -0.0097545283 -13.793744 0 1705400 -13.793744 -13.793744 -0.027967999 -0.045338003 -0.0051428205 -0.033423174 -13.793744 0 1705500 -13.793744 -13.793744 0.0092228085 0.012347552 -0.049795286 0.065116159 -13.793744 0 1705600 -13.793744 -13.793744 -0.056822296 -0.06518952 -0.053880024 -0.051397344 -13.793744 0 1705700 -13.793744 -13.793744 -0.0091888284 -0.0090232948 -0.010884524 -0.0076586659 -13.793744 0 1705800 -13.793744 -13.793744 0.00039197722 0.00031096019 0.00041574537 0.00044922609 -13.793744 0 1705900 -13.793744 -13.793744 0.00069437946 0.0007946202 0.00044125846 0.0008472597 -13.793744 0 1706000 -13.793744 -13.793744 6.9643652e-05 0.00012014056 3.6417983e-05 5.2372414e-05 -13.793744 0 1706100 -13.793744 -13.793744 1.3393621e-06 -1.8881643e-06 5.8488118e-06 5.7438638e-08 -13.793744 0 1706121 -13.793744 -13.793744 -2.9790188e-08 -2.3797526e-09 -2.8401974e-08 -5.8588839e-08 -13.793744 0 Loop time of 16.3475 on 1 procs for 1068 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7926010253 -13.7937438212 -13.7937438212 Force two-norm initial, final = 0.140271 2.16295e-09 Force max component initial, final = 0.13749 4.61287e-10 Final line search alpha, max atom move = 0.5 2.30643e-10 Iterations, force evaluations = 1068 2133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.896 | 15.896 | 15.896 | 0.0 | 97.24 Neigh | 0.12251 | 0.12251 | 0.12251 | 0.0 | 0.75 Comm | 0.092744 | 0.092744 | 0.092744 | 0.0 | 0.57 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.01 Other | | 0.2348 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137262 ave 137262 max 137262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137262 Ave neighs/atom = 1183.29 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 : 1706121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706121 -13.802596 -13.802596 -13.859705 -2.4083801 1.1875761 -40.358311 -13.802596 0 1706200 -13.803628 -13.803628 0.17435524 0.49889191 -1.1038661 1.12804 -13.803628 0 1706300 -13.803642 -13.803642 0.015645577 0.030604865 0.02199082 -0.0056589545 -13.803642 0 1706400 -13.803642 -13.803642 -0.021441537 -0.033562959 -0.019986322 -0.010775331 -13.803642 0 1706500 -13.803642 -13.803642 0.0023851184 -0.0040475333 0.0073724857 0.0038304027 -13.803642 0 1706600 -13.803642 -13.803642 -0.01017652 -0.014410634 -0.010969633 -0.0051492918 -13.803642 0 1706700 -13.803642 -13.803642 0.00026341723 -0.00012114427 -0.0011145989 0.0020259949 -13.803642 0 1706800 -13.803642 -13.803642 0.00070077185 0.003671135 -0.00082951753 -0.00073930189 -13.803642 0 1706900 -13.803642 -13.803642 -0.00018348027 -0.00017626292 -0.00024957537 -0.00012460252 -13.803642 0 1707000 -13.803642 -13.803642 1.7643845e-06 1.5675186e-06 2.0669822e-06 1.6586526e-06 -13.803642 0 1707100 -13.803642 -13.803642 -1.3310584e-08 5.7394674e-10 -1.6972888e-11 -4.0488725e-08 -13.803642 0 1707178 -13.803642 -13.803642 3.2713264e-12 -5.1598504e-11 2.1215472e-11 4.0197011e-11 -13.803642 0 Loop time of 16.1875 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8025960256 -13.8036417096 -13.8036417096 Force two-norm initial, final = 0.133582 3.31356e-12 Force max component initial, final = 0.130603 9.87757e-13 Final line search alpha, max atom move = 0.5 4.93878e-13 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.752 | 15.752 | 15.752 | 0.0 | 97.31 Neigh | 0.11026 | 0.11026 | 0.11026 | 0.0 | 0.68 Comm | 0.091147 | 0.091147 | 0.091147 | 0.0 | 0.56 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.01 Other | | 0.2323 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137326 ave 137326 max 137326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137326 Ave neighs/atom = 1183.84 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 : 1707178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707178 -13.811373 -13.811373 -12.029424 -4.2994389 2.4858736 -34.274706 -13.811373 0 1707200 -13.812026 -13.812026 3.4597679 1.6290794 -4.533839 13.284063 -13.812026 0 1707300 -13.812126 -13.812126 -0.0070832974 -0.12186688 -0.33500877 0.43562575 -13.812126 0 1707400 -13.812127 -13.812127 -0.034883864 0.092247304 -0.11427314 -0.082625756 -13.812127 0 1707500 -13.812127 -13.812127 0.0018767958 -0.0037119251 0.014405147 -0.0050628347 -13.812127 0 1707600 -13.812127 -13.812127 0.003704455 0.0024094887 0.0053986916 0.0033051846 -13.812127 0 1707700 -13.812127 -13.812127 -0.0052296023 -0.0068080017 -0.0011879526 -0.0076928525 -13.812127 0 1707800 -13.812127 -13.812127 0.0005131367 -0.00026382668 3.6372746e-05 0.0017668641 -13.812127 0 1707894 -13.812127 -13.812127 4.3152805e-05 -7.8556849e-06 8.8134716e-05 4.9179383e-05 -13.812127 0 Loop time of 10.9445 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.811372945 -13.8121270207 -13.8121270207 Force two-norm initial, final = 0.114346 4.1043e-07 Force max component initial, final = 0.110858 2.8493e-07 Final line search alpha, max atom move = 0.5 1.42465e-07 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.655 | 10.655 | 10.655 | 0.0 | 97.36 Neigh | 0.07 | 0.07 | 0.07 | 0.0 | 0.64 Comm | 0.061445 | 0.061445 | 0.061445 | 0.0 | 0.56 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.01 Other | | 0.1567 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137334 ave 137334 max 137334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137334 Ave neighs/atom = 1183.91 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 : 1707894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707894 -13.817583 -13.817583 -8.4268141 -6.0680265 4.2649845 -23.4774 -13.817583 0 1707900 -13.817814 -13.817814 -5.1689955 -5.1439676 -4.8179743 -5.5450446 -13.817814 0 1708000 -13.817931 -13.817931 -0.12484052 -0.22471553 0.085979384 -0.23578542 -13.817931 0 1708100 -13.817933 -13.817933 -0.0081009984 0.048798451 0.077091323 -0.15019277 -13.817933 0 1708200 -13.817933 -13.817933 0.0055238332 0.043802964 -0.0018776512 -0.025353813 -13.817933 0 1708300 -13.817933 -13.817933 0.0010115343 0.0019804437 0.00011683271 0.00093732646 -13.817933 0 1708400 -13.817933 -13.817933 0.00045247416 -0.0014984705 -0.00036202161 0.0032179146 -13.817933 0 1708500 -13.817933 -13.817933 0.0029346418 0.0032485433 0.0014255351 0.0041298469 -13.817933 0 1708600 -13.817933 -13.817933 0.002644165 0.0026932421 0.0025645385 0.0026747143 -13.817933 0 1708700 -13.817933 -13.817933 -0.00045303898 0.0001817899 -0.0010580764 -0.00048283042 -13.817933 0 1708800 -13.817933 -13.817933 4.7303067e-05 8.0744417e-06 7.5267268e-05 5.8567492e-05 -13.817933 0 1708900 -13.817933 -13.817933 -3.0706504e-07 -5.188457e-07 6.4751211e-08 -4.6710064e-07 -13.817933 0 1708951 -13.817933 -13.817933 2.8079724e-11 1.1845933e-09 6.5386422e-09 -7.6389963e-09 -13.817933 0 Loop time of 16.1377 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8175831114 -13.8179331425 -13.8179331425 Force two-norm initial, final = 0.081186 4.71212e-10 Force max component initial, final = 0.0759026 1.07447e-10 Final line search alpha, max atom move = 0.5 5.37236e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.768 | 15.768 | 15.768 | 0.0 | 97.71 Neigh | 0.04812 | 0.04812 | 0.04812 | 0.0 | 0.30 Comm | 0.087729 | 0.087729 | 0.087729 | 0.0 | 0.54 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.00 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.01 Other | | 0.2323 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137406 ave 137406 max 137406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137406 Ave neighs/atom = 1184.53 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 : 1708951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708951 -13.820132 -13.820132 -3.4448709 -7.4585475 6.2452235 -9.1212887 -13.820132 0 1709000 -13.820179 -13.820179 -0.30874838 0.16146974 0.11275454 -1.2004694 -13.820179 0 1709100 -13.820185 -13.820185 0.1341676 -0.12557838 0.58711107 -0.0590299 -13.820185 0 1709200 -13.820186 -13.820186 0.023368624 -0.1121365 0.14258357 0.039658802 -13.820186 0 1709300 -13.820186 -13.820186 0.0095547933 -0.013675042 0.066139682 -0.02380026 -13.820186 0 1709400 -13.820186 -13.820186 -0.0020605315 -0.0087178756 0.0053342987 -0.0027980176 -13.820186 0 1709500 -13.820186 -13.820186 0.00017634085 -0.00023618749 -0.00016789036 0.00093310041 -13.820186 0 1709600 -13.820186 -13.820186 -3.6964684e-05 -8.2733333e-05 -0.00010132086 7.3160139e-05 -13.820186 0 1709662 -13.820186 -13.820186 5.3595824e-09 -1.9496802e-07 -1.6003732e-06 1.81142e-06 -13.820186 0 Loop time of 10.8601 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8201323833 -13.8201862868 -13.8201862868 Force two-norm initial, final = 0.0435537 1.16683e-08 Force max component initial, final = 0.0294808 5.85481e-09 Final line search alpha, max atom move = 0.5 2.92741e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.628 | 10.628 | 10.628 | 0.0 | 97.87 Neigh | 0.014894 | 0.014894 | 0.014894 | 0.0 | 0.14 Comm | 0.058793 | 0.058793 | 0.058793 | 0.0 | 0.54 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.01 Other | | 0.1571 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137494 ave 137494 max 137494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137494 Ave neighs/atom = 1185.29 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 : 1709662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709662 -13.818895 -13.818895 1.8429759 -8.1359703 7.8812467 5.7836512 -13.818895 0 1709700 -13.818919 -13.818919 0.076053969 0.038465357 0.10195993 0.087736623 -13.818919 0 1709800 -13.81892 -13.81892 0.0082073553 0.019676186 -0.014839196 0.019785076 -13.81892 0 1709900 -13.81892 -13.81892 0.00017261001 0.00081343544 -0.00097549428 0.00067988887 -13.81892 0 1710000 -13.81892 -13.81892 7.3325796e-05 0.00013650951 -0.00057128527 0.00065475315 -13.81892 0 1710100 -13.81892 -13.81892 7.3284225e-05 7.848327e-05 5.5840576e-05 8.552883e-05 -13.81892 0 1710200 -13.81892 -13.81892 -0.00015061585 -0.00010959965 -9.2287254e-05 -0.00024996065 -13.81892 0 1710300 -13.81892 -13.81892 3.5584372e-06 5.967457e-07 1.796731e-06 8.2818349e-06 -13.81892 0 1710368 -13.81892 -13.81892 1.7815097e-10 2.5740029e-10 -1.5785028e-10 4.3490291e-10 -13.81892 0 Loop time of 10.8081 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8188952973 -13.8189198325 -13.8189198325 Force two-norm initial, final = 0.0412946 2.66866e-10 Force max component initial, final = 0.0262933 5.66425e-11 Final line search alpha, max atom move = 0.5 2.83213e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.581 | 10.581 | 10.581 | 0.0 | 97.90 Neigh | 0.011737 | 0.011737 | 0.011737 | 0.0 | 0.11 Comm | 0.058156 | 0.058156 | 0.058156 | 0.0 | 0.54 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.01 Other | | 0.1562 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137566 ave 137566 max 137566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137566 Ave neighs/atom = 1185.91 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710368 -13.81484 -13.81484 6.1160736 -8.0462114 8.7251813 17.669251 -13.81484 0 1710400 -13.815006 -13.815006 -0.087523273 0.010246771 0.26186781 -0.5346844 -13.815006 0 1710500 -13.815019 -13.815019 0.071207302 0.69393105 -0.50537997 0.025070832 -13.815019 0 1710600 -13.815019 -13.815019 -0.00086293989 -0.034266551 0.026568177 0.0051095543 -13.815019 0 1710700 -13.81502 -13.81502 -0.0019724776 0.035949885 -0.036441833 -0.0054254845 -13.81502 0 1710800 -13.81502 -13.81502 0.0067265827 0.01914753 0.0027375394 -0.0017053211 -13.81502 0 1710900 -13.81502 -13.81502 -0.0020660208 -0.0139581 -0.0010151727 0.0087752101 -13.81502 0 1711000 -13.81502 -13.81502 0.00071013946 -0.0023405253 0.0052108383 -0.00073989462 -13.81502 0 1711074 -13.81502 -13.81502 -3.8146506e-06 3.2503397e-05 1.2410822e-05 -5.6358171e-05 -13.81502 0 Loop time of 10.805 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8148399653 -13.8150195584 -13.8150195584 Force two-norm initial, final = 0.0698517 1.11644e-06 Force max component initial, final = 0.0571056 1.938e-07 Final line search alpha, max atom move = 0.5 9.69e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.552 | 10.552 | 10.552 | 0.0 | 97.66 Neigh | 0.037412 | 0.037412 | 0.037412 | 0.0 | 0.35 Comm | 0.05939 | 0.05939 | 0.05939 | 0.0 | 0.55 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.01 Other | | 0.1556 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137649 ave 137649 max 137649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137649 Ave neighs/atom = 1186.63 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 : 1711074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711074 -13.819671 -13.819671 -7.1615103 -1.3421024 -0.27345433 -19.868974 -13.819671 0 1711100 -13.819893 -13.819893 -0.21888024 -0.01494463 -0.46963465 -0.17206145 -13.819893 0 1711200 -13.819919 -13.819919 0.14015477 0.34921619 0.05054994 0.020698174 -13.819919 0 1711300 -13.819919 -13.819919 -0.022208516 -0.0083019369 -0.050183318 -0.0081402933 -13.819919 0 1711400 -13.819919 -13.819919 0.050870876 0.12301973 0.012918017 0.016674882 -13.819919 0 1711500 -13.819919 -13.819919 0.012505095 0.0011152262 0.012144344 0.024255714 -13.819919 0 1711600 -13.819919 -13.819919 8.5897651e-05 -1.2639829e-05 0.0015242093 -0.0012538765 -13.819919 0 1711700 -13.819919 -13.819919 -0.00014264847 -0.00027728311 -9.3659912e-05 -5.7002379e-05 -13.819919 0 1711785 -13.819919 -13.819919 -4.9458007e-08 1.1969129e-06 -1.4813857e-06 1.3609874e-07 -13.819919 0 Loop time of 10.8665 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8196710826 -13.8199188654 -13.8199188654 Force two-norm initial, final = 0.0657939 1.56893e-08 Force max component initial, final = 0.0642268 4.78723e-09 Final line search alpha, max atom move = 0.5 2.39362e-09 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.612 | 10.612 | 10.612 | 0.0 | 97.66 Neigh | 0.037268 | 0.037268 | 0.037268 | 0.0 | 0.34 Comm | 0.059596 | 0.059596 | 0.059596 | 0.0 | 0.55 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.01 Other | | 0.1563 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137769 ave 137769 max 137769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137769 Ave neighs/atom = 1187.66 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 : 1711785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711785 -13.814894 -13.814894 7.585675 -8.3037988 9.6527456 21.408078 -13.814894 0 1711800 -13.815104 -13.815104 1.2772188 2.4035983 0.50430165 0.92375635 -13.815104 0 1711900 -13.815148 -13.815148 0.15949837 0.33862926 0.27432474 -0.13445889 -13.815148 0 1712000 -13.815154 -13.815154 -0.013388162 -0.018035176 -0.018190063 -0.0039392467 -13.815154 0 1712100 -13.815154 -13.815154 0.072150924 0.061492367 0.062528863 0.092431542 -13.815154 0 1712200 -13.815154 -13.815154 -4.1128099e-05 -4.5049452e-05 -0.00012297614 4.4641292e-05 -13.815154 0 1712300 -13.815154 -13.815154 -2.1653553e-06 -4.2468464e-06 -2.1582102e-06 -9.1009254e-08 -13.815154 0 1712400 -13.815154 -13.815154 -9.0619849e-07 -1.0657845e-06 -1.064956e-06 -5.8785497e-07 -13.815154 0 1712500 -13.815154 -13.815154 -5.3328402e-09 -9.2729171e-09 -2.373988e-08 1.7014277e-08 -13.815154 0 1712600 -13.815154 -13.815154 1.066042e-08 1.4891263e-08 9.9528034e-09 7.1371923e-09 -13.815154 0 1712644 -13.815154 -13.815154 1.8741887e-10 2.532631e-11 8.5040852e-11 4.5188945e-10 -13.815154 0 Loop time of 13.1197 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 = -13.814894413 -13.8151542358 -13.8151542358 Force two-norm initial, final = 0.0818378 1.61139e-12 Force max component initial, final = 0.0691856 1.4603e-12 Final line search alpha, max atom move = 1 1.4603e-12 Iterations, force evaluations = 859 1713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.829 | 12.829 | 12.829 | 0.0 | 97.78 Neigh | 0.029721 | 0.029721 | 0.029721 | 0.0 | 0.23 Comm | 0.07112 | 0.07112 | 0.07112 | 0.0 | 0.54 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.01 Other | | 0.1887 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137697 ave 137697 max 137697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137697 Ave neighs/atom = 1187.04 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 : 1712644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712644 -13.809394 -13.809394 8.8161435 -7.2252336 8.9102516 24.763413 -13.809394 0 1712700 -13.809716 -13.809716 -0.35385204 -0.69895772 -0.46165312 0.099054728 -13.809716 0 1712800 -13.809722 -13.809722 -0.20290903 -0.14097286 -0.26243349 -0.20532075 -13.809722 0 1712900 -13.809723 -13.809723 -0.13096293 -0.16088732 -0.025652856 -0.2063486 -13.809723 0 1713000 -13.809727 -13.809727 0.36054263 0.53538137 0.49907479 0.047171715 -13.809727 0 1713100 -13.809728 -13.809728 0.050799917 -0.057392912 -0.026896096 0.23668876 -13.809728 0 1713200 -13.809728 -13.809728 0.0049409454 -0.0028380904 -0.00025755489 0.017918481 -13.809728 0 1713300 -13.809728 -13.809728 -0.0011479158 0.0067515912 -0.011552937 0.0013575986 -13.809728 0 1713400 -13.809728 -13.809728 0.00014086765 0.0012671967 -0.00044793204 -0.00039666169 -13.809728 0 1713500 -13.809728 -13.809728 -8.6407086e-05 0.00063546303 -0.00038521825 -0.00050946603 -13.809728 0 1713600 -13.809728 -13.809728 -2.6945861e-06 -2.0631854e-06 -2.106131e-06 -3.9144418e-06 -13.809728 0 1713700 -13.809728 -13.809728 1.0301812e-09 4.5898972e-10 1.4415993e-09 1.1899544e-09 -13.809728 0 1713711 -13.809728 -13.809728 -3.6810947e-10 -3.4606679e-09 -3.67537e-09 6.0317094e-09 -13.809728 0 Loop time of 16.2942 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8093935809 -13.8097284912 -13.8097284912 Force two-norm initial, final = 0.0898248 8.05893e-11 Force max component initial, final = 0.0800475 1.94963e-11 Final line search alpha, max atom move = 0.5 9.74814e-12 Iterations, force evaluations = 1067 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.93 | 15.93 | 15.93 | 0.0 | 97.77 Neigh | 0.04056 | 0.04056 | 0.04056 | 0.0 | 0.25 Comm | 0.08838 | 0.08838 | 0.08838 | 0.0 | 0.54 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.00 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.01 Other | | 0.2338 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137505 ave 137505 max 137505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137505 Ave neighs/atom = 1185.39 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 : 1713711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713711 -13.804142 -13.804142 8.6673886 -5.9776691 7.6969997 24.282835 -13.804142 0 1713800 -13.804455 -13.804455 -0.049354415 -0.17765456 0.12427326 -0.094681951 -13.804455 0 1713900 -13.804458 -13.804458 0.095823329 0.10898646 0.063630793 0.11485273 -13.804458 0 1714000 -13.804458 -13.804458 0.0049309491 0.0071467582 0.0033667535 0.0042793357 -13.804458 0 1714100 -13.804458 -13.804458 -0.0053310742 -0.0075055407 -0.0052675182 -0.0032201637 -13.804458 0 1714200 -13.804458 -13.804458 -0.00095496964 -0.0011652612 -0.00048323623 -0.0012164115 -13.804458 0 1714300 -13.804458 -13.804458 -0.0002891744 -0.00031890191 -3.5841548e-05 -0.00051277974 -13.804458 0 1714400 -13.804458 -13.804458 -8.8593826e-05 0.000113647 -5.9431826e-05 -0.00031999666 -13.804458 0 1714480 -13.804458 -13.804458 -1.6380274e-05 -4.2170672e-06 -1.3397615e-05 -3.152614e-05 -13.804458 0 Loop time of 11.7437 on 1 procs for 769 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8041415135 -13.8044582347 -13.8044582347 Force two-norm initial, final = 0.0861851 1.5543e-07 Force max component initial, final = 0.0785151 1.0193e-07 Final line search alpha, max atom move = 0.5 5.09652e-08 Iterations, force evaluations = 769 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.48 | 11.48 | 11.48 | 0.0 | 97.75 Neigh | 0.030996 | 0.030996 | 0.030996 | 0.0 | 0.26 Comm | 0.063608 | 0.063608 | 0.063608 | 0.0 | 0.54 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.01 Other | | 0.1686 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137345 ave 137345 max 137345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137345 Ave neighs/atom = 1184.01 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 : 1714480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714480 -13.79961 -13.79961 7.6057057 -4.7202082 6.2148754 21.32245 -13.79961 0 1714500 -13.799819 -13.799819 0.55355124 0.4003936 0.61800132 0.64225878 -13.799819 0 1714600 -13.799852 -13.799852 0.30855481 0.49547714 0.36803563 0.062151682 -13.799852 0 1714700 -13.799853 -13.799853 0.0048156303 -0.028514703 -0.0091986904 0.052160284 -13.799853 0 1714800 -13.799853 -13.799853 -0.0056255064 -0.0053506991 -0.0027891079 -0.0087367122 -13.799853 0 1714900 -13.799853 -13.799853 -0.0015578804 -0.00021984058 -0.0026464318 -0.0018073689 -13.799853 0 1715000 -13.799853 -13.799853 -6.5324132e-06 0.00028996443 -0.00048134751 0.00017178585 -13.799853 0 1715049 -13.799853 -13.799853 6.6093578e-05 0.00012177998 0.00017537505 -9.8874302e-05 -13.799853 0 Loop time of 8.67993 on 1 procs for 569 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7996099738 -13.7998528542 -13.7998528542 Force two-norm initial, final = 0.0748195 8.24876e-07 Force max component initial, final = 0.0689618 5.67315e-07 Final line search alpha, max atom move = 1 5.67315e-07 Iterations, force evaluations = 569 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4693 | 8.4693 | 8.4693 | 0.0 | 97.57 Neigh | 0.038019 | 0.038019 | 0.038019 | 0.0 | 0.44 Comm | 0.047708 | 0.047708 | 0.047708 | 0.0 | 0.55 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.01 Other | | 0.1242 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137289 ave 137289 max 137289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137289 Ave neighs/atom = 1183.53 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 : 1715049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715049 -13.796043 -13.796043 6.028062 -3.5241832 4.6741297 16.93424 -13.796043 0 1715100 -13.79619 -13.79619 -0.45695693 1.5517601 -1.3924609 -1.5301699 -13.79619 0 1715200 -13.796196 -13.796196 0.12622995 0.11192673 -0.039679282 0.3064424 -13.796196 0 1715300 -13.796196 -13.796196 -0.012990758 0.012349402 -0.014271782 -0.037049894 -13.796196 0 1715400 -13.796196 -13.796196 0.0080732084 0.011572686 0.0017363947 0.010910544 -13.796196 0 1715500 -13.796196 -13.796196 0.00030952681 -0.00057618443 0.00014196695 0.0013627979 -13.796196 0 1715600 -13.796196 -13.796196 0.00027934021 0.00029697366 7.7210188e-05 0.00046383679 -13.796196 0 1715700 -13.796196 -13.796196 1.4975612e-05 1.5834111e-05 1.0455492e-05 1.8637232e-05 -13.796196 0 1715755 -13.796196 -13.796196 -1.0269083e-10 2.9139053e-08 -1.6228823e-08 -1.3218302e-08 -13.796196 0 Loop time of 10.736 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7960425737 -13.7961962306 -13.7961962306 Force two-norm initial, final = 0.0590548 3.7264e-09 Force max component initial, final = 0.0547826 9.369e-10 Final line search alpha, max atom move = 0.5 4.6845e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.5 | 10.5 | 10.5 | 0.0 | 97.80 Neigh | 0.022226 | 0.022226 | 0.022226 | 0.0 | 0.21 Comm | 0.058025 | 0.058025 | 0.058025 | 0.0 | 0.54 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.01 Other | | 0.1546 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137321 ave 137321 max 137321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137321 Ave neighs/atom = 1183.8 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 : 1715755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715755 -13.79356 -13.79356 4.1992496 -2.3950746 3.1607365 11.832087 -13.79356 0 1715800 -13.793633 -13.793633 0.077522567 -0.37821009 -0.402379 1.0131568 -13.793633 0 1715900 -13.793635 -13.793635 0.10221134 0.15008661 0.070666846 0.085880572 -13.793635 0 1716000 -13.793635 -13.793635 -0.043762308 -0.093577535 -0.027867601 -0.0098417886 -13.793635 0 1716100 -13.793635 -13.793635 -0.012345177 0.042589929 -0.028147124 -0.051478335 -13.793635 0 1716200 -13.793635 -13.793635 -0.0002441339 -8.3673016e-05 -8.8580241e-05 -0.00056014845 -13.793635 0 1716300 -13.793635 -13.793635 0.00015491587 6.3202172e-05 3.1903898e-05 0.00036964154 -13.793635 0 1716400 -13.793635 -13.793635 -0.00012922878 -9.3184282e-05 -9.0139707e-05 -0.00020436234 -13.793635 0 1716461 -13.793635 -13.793635 -4.5357849e-08 1.1395423e-07 -2.5407124e-07 4.0434651e-09 -13.793635 0 Loop time of 10.7839 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7935598474 -13.7936353786 -13.7936353786 Force two-norm initial, final = 0.0411334 2.98726e-08 Force max component initial, final = 0.0382846 6.1835e-09 Final line search alpha, max atom move = 0.5 3.09175e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.541 | 10.541 | 10.541 | 0.0 | 97.75 Neigh | 0.026262 | 0.026262 | 0.026262 | 0.0 | 0.24 Comm | 0.059895 | 0.059895 | 0.059895 | 0.0 | 0.56 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.01 Other | | 0.156 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137265 ave 137265 max 137265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137265 Ave neighs/atom = 1183.32 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 : 1716461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716461 -13.792217 -13.792217 2.2549285 -1.277233 1.6586153 6.3834032 -13.792217 0 1716500 -13.792238 -13.792238 -0.11559986 -0.2731216 0.11309399 -0.18677197 -13.792238 0 1716600 -13.792239 -13.792239 0.004695849 -0.17785897 -0.021506293 0.21345281 -13.792239 0 1716700 -13.792239 -13.792239 -0.0036910301 -0.011310576 -0.00039238487 0.00062987015 -13.792239 0 1716800 -13.792239 -13.792239 -0.015956372 -0.026119553 -0.011915906 -0.0098336567 -13.792239 0 1716900 -13.792239 -13.792239 0.0045743809 0.003466604 0.0043911843 0.0058653543 -13.792239 0 1717000 -13.792239 -13.792239 0.0011436391 0.00064561778 6.0277985e-05 0.0027250214 -13.792239 0 1717100 -13.792239 -13.792239 0.00015525401 -7.7669232e-05 -0.00065880639 0.0012022376 -13.792239 0 1717200 -13.792239 -13.792239 0.00021560497 4.3488515e-05 0.00038270754 0.00022061886 -13.792239 0 1717300 -13.792239 -13.792239 -2.8221044e-06 1.5169231e-05 -2.305515e-05 -5.8039422e-07 -13.792239 0 1717400 -13.792239 -13.792239 -2.5727508e-06 -4.8179587e-06 -1.8713185e-06 -1.0289751e-06 -13.792239 0 1717500 -13.792239 -13.792239 1.665238e-08 6.6621935e-08 -1.8687266e-08 2.0224693e-09 -13.792239 0 1717569 -13.792239 -13.792239 -1.9722117e-10 -5.0277699e-10 -1.643332e-10 7.5446679e-11 -13.792239 0 Loop time of 16.8662 on 1 procs for 1108 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7922170148 -13.7922393817 -13.7922393817 Force two-norm initial, final = 0.0221487 1.97286e-12 Force max component initial, final = 0.0206574 1.62719e-12 Final line search alpha, max atom move = 1 1.62719e-12 Iterations, force evaluations = 1108 2213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.513 | 16.513 | 16.513 | 0.0 | 97.90 Neigh | 0.015014 | 0.015014 | 0.015014 | 0.0 | 0.09 Comm | 0.091757 | 0.091757 | 0.091757 | 0.0 | 0.54 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.0010898 | 0.0010898 | 0.0010898 | 0.0 | 0.01 Other | | 0.2453 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137209 ave 137209 max 137209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137209 Ave neighs/atom = 1182.84 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 : 1717569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717569 -13.792036 -13.792036 0.37550585 -0.13012835 0.26277997 0.99386592 -13.792036 0 1717600 -13.792037 -13.792037 0.026941191 0.019570298 0.033132449 0.028120825 -13.792037 0 1717700 -13.792037 -13.792037 0.0043844368 0.0030460379 0.014321259 -0.0042139866 -13.792037 0 1717800 -13.792037 -13.792037 0.00018564503 0.00019427116 0.00024684799 0.00011581593 -13.792037 0 1717900 -13.792037 -13.792037 8.144854e-06 1.1729313e-05 -3.328872e-05 4.5993969e-05 -13.792037 0 1717929 -13.792037 -13.792037 1.0861355e-08 -6.0371326e-07 1.2943754e-06 -6.5807805e-07 -13.792037 0 Loop time of 5.48281 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.792036467 -13.792036961 -13.792036961 Force two-norm initial, final = 0.0034101 8.47043e-09 Force max component initial, final = 0.00321651 4.18911e-09 Final line search alpha, max atom move = 0.5 2.09456e-09 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3732 | 5.3732 | 5.3732 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029441 | 0.029441 | 0.029441 | 0.0 | 0.54 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.00 Modify | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.01 Other | | 0.07975 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137159 ave 137159 max 137159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137159 Ave neighs/atom = 1182.41 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717929 -13.79302 -13.79302 -1.5627133 0.88095859 -1.1355718 -4.4335267 -13.79302 0 1718000 -13.793031 -13.793031 0.22783452 0.18508924 0.1466769 0.35173742 -13.793031 0 1718100 -13.793031 -13.793031 -0.0036894998 0.0016783916 -0.0075633819 -0.0051835091 -13.793031 0 1718200 -13.793031 -13.793031 7.8517115e-05 -0.0029157939 0.0019901313 0.0011612139 -13.793031 0 1718300 -13.793031 -13.793031 -5.6430449e-05 3.8806976e-05 -0.00014475323 -6.3345092e-05 -13.793031 0 1718400 -13.793031 -13.793031 4.0058573e-05 8.9318526e-05 -7.9598137e-06 3.8817006e-05 -13.793031 0 1718500 -13.793031 -13.793031 -8.7832801e-06 -1.2658535e-05 -1.1656629e-05 -2.0346761e-06 -13.793031 0 1718519 -13.793031 -13.793031 -9.5954989e-07 -9.0863043e-07 -1.2549058e-07 -1.8445287e-06 -13.793031 0 Loop time of 8.99996 on 1 procs for 590 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.793020172 -13.7930312626 -13.7930312626 Force two-norm initial, final = 0.0153645 7.34685e-09 Force max component initial, final = 0.0143487 5.96967e-09 Final line search alpha, max atom move = 1 5.96967e-09 Iterations, force evaluations = 590 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8115 | 8.8115 | 8.8115 | 0.0 | 97.91 Neigh | 0.0075829 | 0.0075829 | 0.0075829 | 0.0 | 0.08 Comm | 0.04915 | 0.04915 | 0.04915 | 0.0 | 0.55 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.00 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.01 Other | | 0.131 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137183 ave 137183 max 137183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137183 Ave neighs/atom = 1182.61 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718519 -13.795152 -13.795152 -3.3282663 1.9747007 -2.4600469 -9.4994527 -13.795152 0 1718600 -13.795203 -13.795203 0.059328292 -0.066151123 0.2286841 0.015451897 -13.795203 0 1718700 -13.795204 -13.795204 0.0082956927 0.042485654 -0.0084234991 -0.0091750763 -13.795204 0 1718800 -13.795204 -13.795204 0.072349405 0.055798308 0.043225898 0.11802401 -13.795204 0 1718900 -13.795204 -13.795204 0.013756854 0.017579896 0.015685603 0.0080050632 -13.795204 0 1719000 -13.795204 -13.795204 0.0072823396 0.0078989726 0.0034647437 0.010483303 -13.795204 0 1719100 -13.795204 -13.795204 0.0017423354 0.0015948148 -0.00047218127 0.0041043726 -13.795204 0 1719200 -13.795204 -13.795204 0.00016090446 8.5783388e-05 -0.00041631261 0.0008132426 -13.795204 0 1719300 -13.795204 -13.795204 0.00044053216 0.00070516075 0.00059630259 2.0133151e-05 -13.795204 0 1719343 -13.795204 -13.795204 -5.8010887e-05 -7.6376357e-05 -7.2180966e-05 -2.5475337e-05 -13.795204 0 Loop time of 12.5278 on 1 procs for 824 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7951515477 -13.7952038585 -13.7952038585 Force two-norm initial, final = 0.0330012 4.07501e-07 Force max component initial, final = 0.0307424 2.47135e-07 Final line search alpha, max atom move = 1 2.47135e-07 Iterations, force evaluations = 824 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.263 | 12.263 | 12.263 | 0.0 | 97.89 Neigh | 0.015162 | 0.015162 | 0.015162 | 0.0 | 0.12 Comm | 0.067396 | 0.067396 | 0.067396 | 0.0 | 0.54 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.00 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.01 Other | | 0.1811 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137231 ave 137231 max 137231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137231 Ave neighs/atom = 1183.03 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 : 1719343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719343 -13.798385 -13.798385 -4.9835736 2.9828769 -3.7885929 -14.145005 -13.798385 0 1719400 -13.798501 -13.798501 -0.096898844 -0.17916822 -0.09242527 -0.019103044 -13.798501 0 1719500 -13.798504 -13.798504 0.010496966 -0.0086008835 0.021450301 0.018641481 -13.798504 0 1719600 -13.798504 -13.798504 0.0046199561 0.0075164237 0.0082595757 -0.0019161311 -13.798504 0 1719700 -13.798504 -13.798504 0.004213837 0.0047754054 0.0047594464 0.0031066592 -13.798504 0 1719800 -13.798504 -13.798504 -3.1535665e-05 -2.1103946e-05 -2.6411403e-05 -4.7091646e-05 -13.798504 0 1719900 -13.798504 -13.798504 -7.517976e-08 -4.6982034e-07 -3.3556478e-07 5.7984584e-07 -13.798504 0 1719989 -13.798504 -13.798504 6.2936385e-08 5.8015476e-08 6.2571162e-08 6.8222516e-08 -13.798504 0 Loop time of 9.84817 on 1 procs for 646 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7983850438 -13.7985036913 -13.7985036913 Force two-norm initial, final = 0.0492704 3.53963e-10 Force max component initial, final = 0.045771 2.20762e-10 Final line search alpha, max atom move = 1 2.20762e-10 Iterations, force evaluations = 646 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6252 | 9.6252 | 9.6252 | 0.0 | 97.74 Neigh | 0.026343 | 0.026343 | 0.026343 | 0.0 | 0.27 Comm | 0.053762 | 0.053762 | 0.053762 | 0.0 | 0.55 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.01 Other | | 0.1421 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137159 ave 137159 max 137159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137159 Ave neighs/atom = 1182.41 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 : 1719989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719989 -13.802615 -13.802615 -6.5020589 3.9095787 -5.1114616 -18.304294 -13.802615 0 1720000 -13.802769 -13.802769 -8.0668113 -14.96755 -1.630365 -7.6025188 -13.802769 0 1720100 -13.802815 -13.802815 -0.028375194 0.040642382 -0.071755151 -0.054012811 -13.802815 0 1720200 -13.802815 -13.802815 0.0084180836 0.0010081273 0.035785661 -0.011539538 -13.802815 0 1720300 -13.802815 -13.802815 0.020228473 0.0018917389 0.040171945 0.018621735 -13.802815 0 1720400 -13.802815 -13.802815 -7.9090014e-05 0.0001987346 0.00048403229 -0.00092003694 -13.802815 0 1720500 -13.802815 -13.802815 -0.0001576021 -0.00014450427 -0.00014546793 -0.00018283412 -13.802815 0 1720600 -13.802815 -13.802815 0.0001966494 0.00017006265 0.00025678375 0.00016310182 -13.802815 0 1720700 -13.802815 -13.802815 2.1080292e-07 -1.2567291e-05 3.6479136e-06 9.5517866e-06 -13.802815 0 1720800 -13.802815 -13.802815 -2.8829649e-08 -7.2642249e-09 1.3477572e-08 -9.2702295e-08 -13.802815 0 1720900 -13.802815 -13.802815 3.1245862e-09 4.2348424e-09 1.9687832e-09 3.1701331e-09 -13.802815 0 1720948 -13.802815 -13.802815 -7.8540944e-11 1.8281415e-10 3.5378801e-10 -7.7222499e-10 -13.802815 0 Loop time of 14.6317 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 = -13.8026147709 -13.8028147819 -13.8028147819 Force two-norm initial, final = 0.0639417 2.85036e-12 Force max component initial, final = 0.0592194 2.49844e-12 Final line search alpha, max atom move = 1 2.49844e-12 Iterations, force evaluations = 959 1915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.298 | 14.298 | 14.298 | 0.0 | 97.72 Neigh | 0.041988 | 0.041988 | 0.041988 | 0.0 | 0.29 Comm | 0.079655 | 0.079655 | 0.079655 | 0.0 | 0.54 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.01 Other | | 0.211 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137199 ave 137199 max 137199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137199 Ave neighs/atom = 1182.75 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 : 1720948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720948 -13.807633 -13.807633 -7.5423318 4.9732355 -6.3658442 -21.234387 -13.807633 0 1721000 -13.807898 -13.807898 -0.096950813 0.31604468 -0.30480381 -0.30209332 -13.807898 0 1721100 -13.807908 -13.807908 0.077695222 -0.0073707791 0.072787139 0.16766931 -13.807908 0 1721200 -13.807908 -13.807908 0.039172835 0.12173139 0.0044651584 -0.0086780457 -13.807908 0 1721300 -13.807908 -13.807908 0.0037122037 0.0058744389 0.0066826719 -0.0014204997 -13.807908 0 1721400 -13.807908 -13.807908 0.0037989471 0.0063472117 0.0039285309 0.0011210988 -13.807908 0 1721473 -13.807908 -13.807908 1.8096568e-05 3.0640237e-05 6.1655757e-05 -3.8006291e-05 -13.807908 0 Loop time of 8.02824 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 = -13.8076326703 -13.8079078421 -13.8079078421 Force two-norm initial, final = 0.0748485 4.73274e-07 Force max component initial, final = 0.0686833 1.99387e-07 Final line search alpha, max atom move = 1 1.99387e-07 Iterations, force evaluations = 525 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8262 | 7.8262 | 7.8262 | 0.0 | 97.48 Neigh | 0.041305 | 0.041305 | 0.041305 | 0.0 | 0.51 Comm | 0.044741 | 0.044741 | 0.044741 | 0.0 | 0.56 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.01 Other | | 0.1153 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137327 ave 137327 max 137327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137327 Ave neighs/atom = 1183.85 Neighbor list builds = 22 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721473 -13.813049 -13.813049 -7.9764194 6.0429798 -7.5268321 -22.445406 -13.813049 0 1721500 -13.813333 -13.813333 3.9260053 1.3378822 7.2040206 3.2361129 -13.813333 0 1721600 -13.813361 -13.813361 0.18067668 0.097180028 0.090206778 0.35464324 -13.813361 0 1721700 -13.813361 -13.813361 0.12375743 0.05351844 0.03690442 0.28084942 -13.813361 0 1721800 -13.813362 -13.813362 0.022566234 -0.033731978 -0.038688493 0.14011917 -13.813362 0 1721900 -13.813362 -13.813362 0.0015805087 -0.0068876443 -0.010507009 0.02213618 -13.813362 0 1722000 -13.813362 -13.813362 0.010710382 0.022070251 -0.009197975 0.019258869 -13.813362 0 1722100 -13.813362 -13.813362 -0.0012946072 0.0013405045 -0.0047436431 -0.00048068289 -13.813362 0 1722200 -13.813362 -13.813362 5.189181e-05 0.00021809131 4.3720784e-05 -0.00010613667 -13.813362 0 1722300 -13.813362 -13.813362 1.5744953e-05 5.3013936e-06 6.7264239e-06 3.5207042e-05 -13.813362 0 1722400 -13.813362 -13.813362 3.452583e-07 -6.1738072e-07 1.6362744e-07 1.4895282e-06 -13.813362 0 1722500 -13.813362 -13.813362 6.8506371e-09 5.4926165e-09 1.4452832e-08 6.0646303e-10 -13.813362 0 1722540 -13.813362 -13.813362 5.0088445e-10 9.7525591e-10 -6.800331e-10 1.2074305e-09 -13.813362 0 Loop time of 16.3085 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8130489646 -13.8133620693 -13.8133620693 Force two-norm initial, final = 0.0804441 2.15973e-11 Force max component initial, final = 0.0725813 4.28033e-12 Final line search alpha, max atom move = 0.5 2.14016e-12 Iterations, force evaluations = 1067 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.927 | 15.927 | 15.927 | 0.0 | 97.66 Neigh | 0.053152 | 0.053152 | 0.053152 | 0.0 | 0.33 Comm | 0.089778 | 0.089778 | 0.089778 | 0.0 | 0.55 Output | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.00 Modify | 0.0010543 | 0.0010543 | 0.0010543 | 0.0 | 0.01 Other | | 0.237 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137447 ave 137447 max 137447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137447 Ave neighs/atom = 1184.89 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722540 -13.818197 -13.818197 -7.3921443 7.1120996 -8.4348404 -20.853692 -13.818197 0 1722600 -13.818455 -13.818455 0.84984054 0.72163352 1.7077369 0.12015124 -13.818455 0 1722700 -13.818472 -13.818472 0.082145956 0.12220815 0.0241384 0.10009132 -13.818472 0 1722800 -13.818473 -13.818473 -0.033806309 -0.011721955 -0.030960826 -0.058736145 -13.818473 0 1722900 -13.818473 -13.818473 0.0078298255 -0.011604135 0.018674486 0.016419125 -13.818473 0 1723000 -13.818473 -13.818473 0.0019938878 0.01832285 -0.0087150837 -0.0036261034 -13.818473 0 1723100 -13.818473 -13.818473 -7.7275582e-06 -1.0646514e-05 -4.621791e-06 -7.9143695e-06 -13.818473 0 1723200 -13.818473 -13.818473 -1.7317423e-06 8.7262914e-06 -1.7009932e-05 3.0884138e-06 -13.818473 0 1723245 -13.818473 -13.818473 -8.3489424e-08 1.5334475e-08 -3.1057409e-07 4.4771342e-08 -13.818473 0 Loop time of 10.8017 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8181966418 -13.8184731744 -13.8184731744 Force two-norm initial, final = 0.0775825 1.56603e-09 Force max component initial, final = 0.0674159 1.00391e-09 Final line search alpha, max atom move = 0.5 5.01954e-10 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.535 | 10.535 | 10.535 | 0.0 | 97.53 Neigh | 0.049412 | 0.049412 | 0.049412 | 0.0 | 0.46 Comm | 0.060391 | 0.060391 | 0.060391 | 0.0 | 0.56 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.00 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.01 Other | | 0.156 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137543 ave 137543 max 137543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137543 Ave neighs/atom = 1185.72 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 : 1723245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723245 -13.822058 -13.822058 -5.4149399 8.1321376 -8.9269224 -15.450035 -13.822058 0 1723300 -13.822199 -13.822199 -0.34294723 -0.2871894 -0.91620152 0.17454922 -13.822199 0 1723400 -13.822208 -13.822208 -0.29167898 -0.050323425 -0.11593515 -0.70877837 -13.822208 0 1723500 -13.822211 -13.822211 -0.042956269 -0.28268641 -0.072022602 0.2258402 -13.822211 0 1723600 -13.822211 -13.822211 -0.033813865 -0.033051507 -0.033075677 -0.035314412 -13.822211 0 1723700 -13.822212 -13.822212 -0.014131266 -0.02014036 -0.024519597 0.0022661602 -13.822212 0 1723800 -13.822212 -13.822212 0.00031108474 0.00088317161 -0.0014301411 0.0014802237 -13.822212 0 1723900 -13.822212 -13.822212 0.0019701475 0.0022043142 -0.00096989968 0.004676028 -13.822212 0 1723951 -13.822212 -13.822212 2.4703391e-08 4.7374271e-07 -1.4476082e-07 -2.5487172e-07 -13.822212 0 Loop time of 10.8085 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8220578957 -13.8222119098 -13.8222119098 Force two-norm initial, final = 0.0642533 6.9016e-08 Force max component initial, final = 0.0499346 1.50126e-08 Final line search alpha, max atom move = 0.5 7.5063e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.562 | 10.562 | 10.562 | 0.0 | 97.72 Neigh | 0.030349 | 0.030349 | 0.030349 | 0.0 | 0.28 Comm | 0.059211 | 0.059211 | 0.059211 | 0.0 | 0.55 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.01 Other | | 0.1563 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137509 ave 137509 max 137509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137509 Ave neighs/atom = 1185.42 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 : 1723951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723951 -13.823346 -13.823346 -1.6499962 8.8759956 -8.7607537 -5.0652306 -13.823346 0 1724000 -13.823366 -13.823366 0.054158929 0.034391601 -0.032797751 0.16088294 -13.823366 0 1724100 -13.823367 -13.823367 0.030748808 0.068489647 -0.0062594117 0.03001619 -13.823367 0 1724200 -13.823367 -13.823367 0.013633725 0.011631253 0.0076916759 0.021578246 -13.823367 0 1724300 -13.823367 -13.823367 0.0065244428 0.0082068626 0.018698888 -0.0073324225 -13.823367 0 1724400 -13.823367 -13.823367 0.0017562875 0.0012752798 0.00049702304 0.0034965596 -13.823367 0 1724500 -13.823367 -13.823367 0.0016566192 0.0027717401 0.0017375038 0.00046061383 -13.823367 0 1724600 -13.823367 -13.823367 2.1271484e-05 1.2004623e-05 2.5388009e-05 2.642182e-05 -13.823367 0 1724657 -13.823367 -13.823367 -1.440749e-07 -1.7649636e-07 -5.4640865e-08 -2.0108747e-07 -13.823367 0 Loop time of 10.782 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.823345519 -13.8233672157 -13.8233672157 Force two-norm initial, final = 0.0436362 4.01943e-08 Force max component initial, final = 0.0286822 7.76976e-09 Final line search alpha, max atom move = 0.5 3.88488e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.547 | 10.547 | 10.547 | 0.0 | 97.82 Neigh | 0.018881 | 0.018881 | 0.018881 | 0.0 | 0.18 Comm | 0.058721 | 0.058721 | 0.058721 | 0.0 | 0.54 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.01 Other | | 0.1562 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137422 ave 137422 max 137422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137422 Ave neighs/atom = 1184.67 Neighbor list builds = 10 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 : 1724657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724657 -13.820947 -13.820947 3.7614173 9.0680142 -7.710716 9.9269537 -13.820947 0 1724700 -13.821005 -13.821005 0.20752801 -0.12206441 0.52956419 0.21508424 -13.821005 0 1724800 -13.821008 -13.821008 -0.02119133 -0.038802093 -0.025033131 0.00026123436 -13.821008 0 1724900 -13.821008 -13.821008 -0.0082982725 -0.019052355 -0.0037447145 -0.0020977482 -13.821008 0 1725000 -13.821008 -13.821008 -0.0071527578 -0.014454598 0.0014704031 -0.0084740788 -13.821008 0 1725100 -13.821008 -13.821008 0.0012158362 0.00095749607 -0.0012345159 0.0039245283 -13.821008 0 1725200 -13.821008 -13.821008 0.00022844217 0.00087023329 -0.00048760362 0.00030269684 -13.821008 0 1725300 -13.821008 -13.821008 -1.8863838e-06 -9.2126576e-07 -2.9421045e-06 -1.7957811e-06 -13.821008 0 1725400 -13.821008 -13.821008 5.5840515e-08 1.8233495e-07 8.8964132e-08 -1.0377754e-07 -13.821008 0 1725500 -13.821008 -13.821008 9.769824e-09 5.0418318e-08 1.2409748e-09 -2.2349821e-08 -13.821008 0 1725600 -13.821008 -13.821008 -1.849234e-08 -4.1848023e-08 -4.6941674e-10 -1.315958e-08 -13.821008 0 1725700 -13.821008 -13.821008 1.9689795e-08 2.7277022e-08 1.3847303e-08 1.794506e-08 -13.821008 0 1725722 -13.821008 -13.821008 6.053466e-11 4.8357752e-11 2.210517e-10 -8.7805471e-11 -13.821008 0 Loop time of 16.2287 on 1 procs for 1065 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8209465449 -13.8210082162 -13.8210082162 Force two-norm initial, final = 0.05055 4.62152e-12 Force max component initial, final = 0.0320767 9.58652e-13 Final line search alpha, max atom move = 0.5 4.79326e-13 Iterations, force evaluations = 1065 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.896 | 15.896 | 15.896 | 0.0 | 97.95 Neigh | 0.01123 | 0.01123 | 0.01123 | 0.0 | 0.07 Comm | 0.086349 | 0.086349 | 0.086349 | 0.0 | 0.53 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.00 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.01 Other | | 0.2339 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137382 ave 137382 max 137382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137382 Ave neighs/atom = 1184.33 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 : 1725722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725722 -13.814638 -13.814638 9.7102705 8.2539512 -5.9694069 26.846267 -13.814638 0 1725800 -13.815029 -13.815029 -0.040130879 -0.018520718 -0.0026556521 -0.099216266 -13.815029 0 1725900 -13.815032 -13.815032 -0.11104291 -0.19516603 -0.083074484 -0.054888221 -13.815032 0 1726000 -13.815033 -13.815033 -0.16691773 -0.16122815 -0.19847538 -0.14104964 -13.815033 0 1726100 -13.815036 -13.815036 -0.13806926 -0.71828639 0.091586799 0.21249181 -13.815036 0 1726200 -13.815037 -13.815037 0.0019606108 0.0084586791 -0.011647501 0.0090706547 -13.815037 0 1726300 -13.815037 -13.815037 0.00073063448 0.00032664272 0.0013471178 0.00051814292 -13.815037 0 1726400 -13.815037 -13.815037 -9.9787309e-06 -0.00014831509 0.0006120729 -0.000493694 -13.815037 0 1726500 -13.815037 -13.815037 -0.00015099603 7.7134999e-05 -0.00066874879 0.0001386257 -13.815037 0 1726600 -13.815037 -13.815037 6.8090419e-07 8.0034189e-06 -2.8756268e-06 -3.0850796e-06 -13.815037 0 1726700 -13.815037 -13.815037 -7.0109656e-07 -4.516856e-07 -1.5134934e-06 -1.3811066e-07 -13.815037 0 1726800 -13.815037 -13.815037 1.6177726e-07 1.9266371e-07 3.116819e-07 -1.9013837e-08 -13.815037 0 1726900 -13.815037 -13.815037 4.4716618e-09 6.7894516e-09 6.5131277e-09 1.1240624e-10 -13.815037 0 1726959 -13.815037 -13.815037 5.9603695e-10 1.6307683e-10 5.9795923e-10 1.0270748e-09 -13.815037 0 Loop time of 18.8523 on 1 procs for 1237 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8146382349 -13.8150365505 -13.8150365505 Force two-norm initial, final = 0.0946169 3.99105e-12 Force max component initial, final = 0.0867573 3.31888e-12 Final line search alpha, max atom move = 1 3.31888e-12 Iterations, force evaluations = 1237 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.436 | 18.436 | 18.436 | 0.0 | 97.79 Neigh | 0.04123 | 0.04123 | 0.04123 | 0.0 | 0.22 Comm | 0.10197 | 0.10197 | 0.10197 | 0.0 | 0.54 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.0011857 | 0.0011857 | 0.0011857 | 0.0 | 0.01 Other | | 0.2718 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137342 ave 137342 max 137342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137342 Ave neighs/atom = 1183.98 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 : 1726959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726959 -13.80539 -13.80539 14.721822 6.5392062 -4.0083137 41.634572 -13.80539 0 1727000 -13.806228 -13.806228 0.011565862 -1.7996676 5.0845384 -3.2501733 -13.806228 0 1727100 -13.806286 -13.806286 0.062076556 0.10652245 0.22816709 -0.14845988 -13.806286 0 1727200 -13.806287 -13.806287 -0.051342453 -0.051199252 -0.04477978 -0.058048327 -13.806287 0 1727300 -13.806287 -13.806287 0.03039576 0.083006275 -0.1106794 0.1188604 -13.806287 0 1727400 -13.806287 -13.806287 0.0057861774 0.005410197 0.0046044758 0.0073438595 -13.806287 0 1727500 -13.806287 -13.806287 -0.0015625276 0.010389104 -0.011382088 -0.0036945993 -13.806287 0 1727600 -13.806287 -13.806287 -0.0042770771 -0.0053702157 -0.0054234074 -0.0020376082 -13.806287 0 1727663 -13.806287 -13.806287 -3.047841e-05 -0.00026860755 0.00022947272 -5.2300399e-05 -13.806287 0 Loop time of 10.7534 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.805390306 -13.8062871614 -13.8062871614 Force two-norm initial, final = 0.139766 1.61694e-06 Force max component initial, final = 0.134586 8.68706e-07 Final line search alpha, max atom move = 0.5 4.34353e-07 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.481 | 10.481 | 10.481 | 0.0 | 97.47 Neigh | 0.056402 | 0.056402 | 0.056402 | 0.0 | 0.52 Comm | 0.059744 | 0.059744 | 0.059744 | 0.0 | 0.56 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.01 Other | | 0.155 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137222 ave 137222 max 137222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137222 Ave neighs/atom = 1182.95 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 : 1727663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727663 -13.794749 -13.794749 17.679097 4.246597 -2.2886521 51.079346 -13.794749 0 1727700 -13.795941 -13.795941 4.9245903 2.1213394 6.5878996 6.0645319 -13.795941 0 1727800 -13.796033 -13.796033 -0.04804152 -0.066181822 -0.057643661 -0.020299076 -13.796033 0 1727900 -13.796034 -13.796034 0.055507165 0.061171869 0.029492988 0.075856637 -13.796034 0 1728000 -13.796035 -13.796035 0.035324743 0.048284236 0.22082897 -0.16313898 -13.796035 0 1728100 -13.796036 -13.796036 -0.0036129886 0.0019676652 0.0013054366 -0.014112067 -13.796036 0 1728200 -13.796036 -13.796036 0.0027786973 -0.005393228 0.0091599664 0.0045693536 -13.796036 0 1728300 -13.796036 -13.796036 -0.002228355 -0.0026406934 -0.0048827799 0.00083840845 -13.796036 0 1728400 -13.796036 -13.796036 0.0039175457 0.0025836563 0.0035547276 0.0056142533 -13.796036 0 1728500 -13.796036 -13.796036 0.00053848931 0.0021640768 0.0022645052 -0.0028131141 -13.796036 0 1728600 -13.796036 -13.796036 -0.00079287371 -0.00054817379 -0.00071589106 -0.0011145563 -13.796036 0 1728700 -13.796036 -13.796036 -0.00020561903 -0.00096528898 -0.0012242663 0.0015726982 -13.796036 0 1728800 -13.796036 -13.796036 -0.00020827674 -0.00026603722 -0.00013207337 -0.00022671962 -13.796036 0 1728900 -13.796036 -13.796036 -6.5863252e-05 -6.6805858e-05 -5.5261496e-05 -7.5522401e-05 -13.796036 0 1729000 -13.796036 -13.796036 -1.1240397e-05 -6.4355266e-06 -2.0228008e-05 -7.0576564e-06 -13.796036 0 1729100 -13.796036 -13.796036 3.6361854e-05 2.176782e-05 4.9815974e-05 3.7501767e-05 -13.796036 0 1729200 -13.796036 -13.796036 2.6610362e-05 4.3493425e-05 3.8265535e-05 -1.9278731e-06 -13.796036 0 1729300 -13.796036 -13.796036 4.350586e-06 1.9015764e-05 -8.3420509e-06 2.3780449e-06 -13.796036 0 1729400 -13.796036 -13.796036 -3.0424432e-06 -5.3508295e-06 9.3553158e-06 -1.3131816e-05 -13.796036 0 1729426 -13.796036 -13.796036 -4.1938701e-09 -2.8284888e-08 5.7597122e-08 -4.1893845e-08 -13.796036 0 Loop time of 26.7956 on 1 procs for 1763 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7947490427 -13.7960355395 -13.7960355395 Force two-norm initial, final = 0.16946 3.65595e-09 Force max component initial, final = 0.165189 6.79034e-10 Final line search alpha, max atom move = 0.5 3.39517e-10 Iterations, force evaluations = 1763 3519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.189 | 26.189 | 26.189 | 0.0 | 97.74 Neigh | 0.07124 | 0.07124 | 0.07124 | 0.0 | 0.27 Comm | 0.14578 | 0.14578 | 0.14578 | 0.0 | 0.54 Output | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.00 Modify | 0.0016506 | 0.0016506 | 0.0016506 | 0.0 | 0.01 Other | | 0.3871 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137174 ave 137174 max 137174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137174 Ave neighs/atom = 1182.53 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 : 1729426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729426 -13.784008 -13.784008 18.568055 1.9730879 -1.1093773 54.840453 -13.784008 0 1729500 -13.785416 -13.785416 -0.19088464 -0.60187985 2.0715656 -2.0423396 -13.785416 0 1729600 -13.785438 -13.785438 -0.36447984 0.083155099 -0.47710673 -0.69948788 -13.785438 0 1729700 -13.785439 -13.785439 -0.079648429 -0.11935646 -0.011976492 -0.10761234 -13.785439 0 1729800 -13.785439 -13.785439 -0.015731851 -0.022123568 -0.010834736 -0.014237247 -13.785439 0 1729900 -13.78544 -13.78544 -0.017138923 -0.01140207 -0.032096905 -0.0079177936 -13.78544 0 1730000 -13.78544 -13.78544 0.00058678677 -0.0056623538 0.027257353 -0.019834638 -13.78544 0 1730100 -13.78544 -13.78544 -0.0077686047 -0.0037570699 0.014592846 -0.03414159 -13.78544 0 1730200 -13.78544 -13.78544 -0.0064695471 -0.0054938576 -0.0075868382 -0.0063279457 -13.78544 0 1730300 -13.78544 -13.78544 0.00011348854 0.00011479538 9.4746102e-05 0.00013092415 -13.78544 0 1730400 -13.78544 -13.78544 -3.0529168e-06 -3.6977998e-06 -4.9542692e-06 -5.0668146e-07 -13.78544 0 1730500 -13.78544 -13.78544 5.2826505e-07 1.2462356e-06 -4.6296477e-08 3.8485607e-07 -13.78544 0 1730600 -13.78544 -13.78544 1.5233279e-08 1.6392483e-08 8.9521694e-09 2.0355184e-08 -13.78544 0 1730700 -13.78544 -13.78544 2.0445964e-10 -5.4672484e-10 7.7263117e-10 3.8747258e-10 -13.78544 0 1730741 -13.78544 -13.78544 9.9057744e-11 3.7519139e-10 5.1989184e-11 -1.3000734e-10 -13.78544 0 Loop time of 20.0555 on 1 procs for 1315 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7840083121 -13.7854395182 -13.7854395182 Force two-norm initial, final = 0.181294 1.38189e-12 Force max component initial, final = 0.177447 1.21486e-12 Final line search alpha, max atom move = 1 1.21486e-12 Iterations, force evaluations = 1315 2626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.598 | 19.598 | 19.598 | 0.0 | 97.72 Neigh | 0.052773 | 0.052773 | 0.052773 | 0.0 | 0.26 Comm | 0.11112 | 0.11112 | 0.11112 | 0.0 | 0.55 Output | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.00 Modify | 0.0012193 | 0.0012193 | 0.0012193 | 0.0 | 0.01 Other | | 0.2916 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137094 ave 137094 max 137094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137094 Ave neighs/atom = 1181.84 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 : 1730741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730741 -13.77393 -13.77393 18.000545 0.16507298 -0.30712849 54.143691 -13.77393 0 1730800 -13.775266 -13.775266 -3.3979095 -5.4103708 -0.15098407 -4.6323737 -13.775266 0 1730900 -13.775294 -13.775294 -0.038413684 -0.013338125 -0.059731425 -0.042171501 -13.775294 0 1731000 -13.775294 -13.775294 0.0031212494 0.0089635503 -0.0011483812 0.0015485791 -13.775294 0 1731100 -13.775294 -13.775294 -0.0021504584 -0.00051654134 -0.0038554543 -0.0020793794 -13.775294 0 1731200 -13.775294 -13.775294 -0.00016172534 -0.0019745463 0.00047225126 0.001017119 -13.775294 0 1731300 -13.775294 -13.775294 -3.6422979e-05 1.6644267e-05 -0.00043490893 0.00030899573 -13.775294 0 1731400 -13.775294 -13.775294 -4.5331121e-06 2.342112e-05 -6.3028853e-05 2.6008397e-05 -13.775294 0 1731467 -13.775294 -13.775294 6.492577e-07 4.6281668e-07 3.6196561e-07 1.1229908e-06 -13.775294 0 Loop time of 11.1373 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.7739295231 -13.7752941429 -13.7752941429 Force two-norm initial, final = 0.17883 6.87854e-09 Force max component initial, final = 0.175295 3.63558e-09 Final line search alpha, max atom move = 0.5 1.81779e-09 Iterations, force evaluations = 726 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.832 | 10.832 | 10.832 | 0.0 | 97.26 Neigh | 0.079282 | 0.079282 | 0.079282 | 0.0 | 0.71 Comm | 0.064028 | 0.064028 | 0.064028 | 0.0 | 0.57 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.01 Other | | 0.1613 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137064 ave 137064 max 137064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137064 Ave neighs/atom = 1181.59 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 : 1731467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731467 -13.764872 -13.764872 16.548229 -1.0640203 0.16235523 50.546351 -13.764872 0 1731500 -13.765962 -13.765962 1.2760223 1.1007582 0.97226775 1.755041 -13.765962 0 1731600 -13.766022 -13.766022 0.071937991 0.04864122 0.86044643 -0.69327368 -13.766022 0 1731700 -13.766028 -13.766028 -0.25525574 -0.089925826 -0.21008894 -0.46575245 -13.766028 0 1731800 -13.766032 -13.766032 0.13062124 0.24567652 -0.36805768 0.51424488 -13.766032 0 1731900 -13.766048 -13.766048 -0.0032840828 -0.016349376 -0.0044973618 0.010994489 -13.766048 0 1732000 -13.766048 -13.766048 0.003416635 -0.010252246 0.0022590636 0.018243088 -13.766048 0 1732100 -13.766048 -13.766048 0.0082391195 0.00016048552 0.0080997768 0.016457096 -13.766048 0 1732200 -13.766048 -13.766048 -0.00020439742 0.00047450354 -0.00045209542 -0.00063560039 -13.766048 0 1732300 -13.766048 -13.766048 -0.00044316865 0.00077258135 -0.00049421094 -0.0016078764 -13.766048 0 1732400 -13.766048 -13.766048 -2.2786342e-06 -4.0979764e-06 2.0734812e-06 -4.8114074e-06 -13.766048 0 1732500 -13.766048 -13.766048 -7.4931193e-06 -3.3884086e-05 1.6107019e-05 -4.7022905e-06 -13.766048 0 1732524 -13.766048 -13.766048 2.9530296e-09 1.2335169e-07 -7.4466353e-09 -1.0704596e-07 -13.766048 0 Loop time of 16.2119 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7648716187 -13.7660481774 -13.7660481774 Force two-norm initial, final = 0.166971 7.20425e-09 Force max component initial, final = 0.163744 2.41025e-09 Final line search alpha, max atom move = 0.5 1.20513e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.828 | 15.828 | 15.828 | 0.0 | 97.63 Neigh | 0.056261 | 0.056261 | 0.056261 | 0.0 | 0.35 Comm | 0.090697 | 0.090697 | 0.090697 | 0.0 | 0.56 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.01 Other | | 0.2351 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136947 ave 136947 max 136947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136947 Ave neighs/atom = 1180.58 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732524 -13.756967 -13.756967 14.578078 -1.8888722 0.36609471 45.257011 -13.756967 0 1732600 -13.7579 -13.7579 1.1668248 0.59314012 0.52853467 2.3787997 -13.7579 0 1732700 -13.75791 -13.75791 0.10210199 0.12447367 0.077288851 0.10454345 -13.75791 0 1732800 -13.75791 -13.75791 -0.020851231 -0.019288439 -0.017949634 -0.025315619 -13.75791 0 1732900 -13.75791 -13.75791 0.0014203115 0.0021845759 0.0022833334 -0.00020697483 -13.75791 0 1733000 -13.75791 -13.75791 -1.1552939e-05 0.0012997555 0.00083432548 -0.0021687398 -13.75791 0 1733100 -13.75791 -13.75791 -8.6679422e-05 -3.9437125e-05 1.1165592e-05 -0.00023176673 -13.75791 0 1733200 -13.75791 -13.75791 -0.00092902933 -0.00071491136 -0.00097916047 -0.0010930162 -13.75791 0 1733245 -13.75791 -13.75791 -7.5374758e-08 -8.2456599e-07 3.2752479e-07 2.7091693e-07 -13.75791 0 Loop time of 11.014 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7569667888 -13.7579099194 -13.7579099194 Force two-norm initial, final = 0.149602 1.72588e-08 Force max component initial, final = 0.146692 4.18471e-09 Final line search alpha, max atom move = 0.5 2.09235e-09 Iterations, force evaluations = 721 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.733 | 10.733 | 10.733 | 0.0 | 97.45 Neigh | 0.05639 | 0.05639 | 0.05639 | 0.0 | 0.51 Comm | 0.06224 | 0.06224 | 0.06224 | 0.0 | 0.57 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.00 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.01 Other | | 0.1611 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136853 ave 136853 max 136853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136853 Ave neighs/atom = 1179.77 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 : 1733245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733245 -13.750234 -13.750234 12.495199 -2.2074393 0.39705681 39.295979 -13.750234 0 1733300 -13.75093 -13.75093 -0.59132861 -0.7148565 -1.1999717 0.1408424 -13.75093 0 1733400 -13.750947 -13.750947 -0.011552719 -0.021056445 0.0048374288 -0.01843914 -13.750947 0 1733500 -13.750947 -13.750947 0.0022957516 0.0070748145 0.0068094903 -0.00699705 -13.750947 0 1733600 -13.750947 -13.750947 0.0042776218 0.0041001058 0.0041352624 0.0045974971 -13.750947 0 1733700 -13.750947 -13.750947 0.00018256451 5.2205632e-05 0.00017721585 0.00031827205 -13.750947 0 1733800 -13.750947 -13.750947 -6.0243062e-05 -9.9167162e-05 3.3305741e-05 -0.00011486777 -13.750947 0 1733900 -13.750947 -13.750947 1.294127e-05 2.2708656e-05 -1.5184283e-07 1.6266997e-05 -13.750947 0 1733951 -13.750947 -13.750947 1.5911018e-11 -6.091488e-09 2.1234939e-09 4.0157272e-09 -13.750947 0 Loop time of 10.7686 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7502340747 -13.7509468811 -13.7509468811 Force two-norm initial, final = 0.129987 3.4632e-09 Force max component initial, final = 0.127436 9.41733e-10 Final line search alpha, max atom move = 0.5 4.70867e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.502 | 10.502 | 10.502 | 0.0 | 97.53 Neigh | 0.048714 | 0.048714 | 0.048714 | 0.0 | 0.45 Comm | 0.060529 | 0.060529 | 0.060529 | 0.0 | 0.56 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.01 Other | | 0.1562 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136861 ave 136861 max 136861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136861 Ave neighs/atom = 1179.84 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 : 1733951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733951 -13.744642 -13.744642 10.411429 -2.21797 0.39151996 33.060737 -13.744642 0 1734000 -13.745126 -13.745126 0.46561371 0.75442678 0.53043138 0.11198295 -13.745126 0 1734100 -13.74515 -13.74515 -0.0045608368 0.016446203 0.040237844 -0.070366558 -13.74515 0 1734200 -13.74515 -13.74515 0.0039834424 0.025832239 -0.071450614 0.057568702 -13.74515 0 1734300 -13.74515 -13.74515 -0.0023280745 -0.029861783 0.052812238 -0.029934678 -13.74515 0 1734400 -13.74515 -13.74515 0.02189214 0.021944801 0.0096849095 0.034046709 -13.74515 0 1734500 -13.74515 -13.74515 0.00056335961 0.0019228652 0.0021211797 -0.0023539661 -13.74515 0 1734600 -13.74515 -13.74515 0.00022234035 0.00036060081 6.4246899e-06 0.00029999554 -13.74515 0 1734700 -13.74515 -13.74515 3.1044158e-05 2.3155607e-05 3.9758981e-05 3.0217887e-05 -13.74515 0 1734800 -13.74515 -13.74515 7.0862321e-08 1.6149818e-07 9.9510684e-08 -4.8421896e-08 -13.74515 0 1734895 -13.74515 -13.74515 -8.1501324e-10 -1.8572778e-09 -1.051979e-09 4.6421706e-10 -13.74515 0 Loop time of 14.3479 on 1 procs for 944 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7446420592 -13.7451500389 -13.7451500389 Force two-norm initial, final = 0.109436 1.29601e-11 Force max component initial, final = 0.107265 6.02856e-12 Final line search alpha, max atom move = 1 6.02856e-12 Iterations, force evaluations = 944 1885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.013 | 14.013 | 14.013 | 0.0 | 97.66 Neigh | 0.048435 | 0.048435 | 0.048435 | 0.0 | 0.34 Comm | 0.078604 | 0.078604 | 0.078604 | 0.0 | 0.55 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.01 Other | | 0.207 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136797 ave 136797 max 136797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136797 Ave neighs/atom = 1179.28 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 : 1734895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734895 -13.740138 -13.740138 8.3514716 -2.0745235 0.37658064 26.752358 -13.740138 0 1734900 -13.740316 -13.740316 -31.774259 -37.428115 -37.532503 -20.362159 -13.740316 0 1735000 -13.740463 -13.740463 -0.33071146 0.029805206 -0.49371947 -0.52822012 -13.740463 0 1735100 -13.740469 -13.740469 -0.33809052 -0.19091062 -0.4588166 -0.36454435 -13.740469 0 1735200 -13.740472 -13.740472 0.074120079 0.11790912 0.27795314 -0.17350202 -13.740472 0 1735300 -13.740476 -13.740476 0.038262567 0.076133182 0.017906715 0.020747803 -13.740476 0 1735400 -13.740476 -13.740476 -0.00070522837 -0.0021094464 5.2637749e-05 -5.8876465e-05 -13.740476 0 1735500 -13.740476 -13.740476 0.003090622 0.0036069457 0.00028305062 0.0053818698 -13.740476 0 1735600 -13.740476 -13.740476 6.7549893e-09 7.4162789e-06 -1.0836455e-06 -6.3123684e-06 -13.740476 0 1735601 -13.740476 -13.740476 6.7549893e-09 7.4162789e-06 -1.0836455e-06 -6.3123684e-06 -13.740476 0 Loop time of 10.7374 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7401382869 -13.740475671 -13.740475671 Force two-norm initial, final = 0.0886318 5.34458e-07 Force max component initial, final = 0.086832 1.12987e-07 Final line search alpha, max atom move = 0.5 5.64936e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.493 | 10.493 | 10.493 | 0.0 | 97.73 Neigh | 0.029695 | 0.029695 | 0.029695 | 0.0 | 0.28 Comm | 0.058495 | 0.058495 | 0.058495 | 0.0 | 0.54 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.01 Other | | 0.1551 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136901 ave 136901 max 136901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136901 Ave neighs/atom = 1180.18 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 : 1735601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735601 -13.736668 -13.736668 6.4093941 -1.7262133 0.30453359 20.649862 -13.736668 0 1735700 -13.736872 -13.736872 0.046274384 0.052873206 0.078957607 0.0069923404 -13.736872 0 1735800 -13.736872 -13.736872 0.02049866 0.019839828 0.063195918 -0.021539765 -13.736872 0 1735900 -13.736872 -13.736872 0.0014993903 0.0029971827 -0.0017754071 0.0032763953 -13.736872 0 1736000 -13.736872 -13.736872 0.00043816155 0.0016914448 -0.00037423783 -2.7223459e-06 -13.736872 0 1736100 -13.736872 -13.736872 0.0017175989 0.00076233827 0.0024036511 0.0019868073 -13.736872 0 1736200 -13.736872 -13.736872 9.0500108e-05 0.00045552159 -0.00044188334 0.00025786207 -13.736872 0 1736300 -13.736872 -13.736872 -0.00039564999 -0.001224719 -5.0859062e-05 8.8628121e-05 -13.736872 0 1736324 -13.736872 -13.736872 -3.6219947e-05 -2.1420242e-05 -2.8749245e-05 -5.8490355e-05 -13.736872 0 Loop time of 10.9813 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7366680913 -13.73687189 -13.73687189 Force two-norm initial, final = 0.0684512 5.08191e-07 Force max component initial, final = 0.0670467 1.89909e-07 Final line search alpha, max atom move = 0.5 9.49547e-08 Iterations, force evaluations = 723 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.734 | 10.734 | 10.734 | 0.0 | 97.75 Neigh | 0.028059 | 0.028059 | 0.028059 | 0.0 | 0.26 Comm | 0.059652 | 0.059652 | 0.059652 | 0.0 | 0.54 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.01 Other | | 0.1586 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136749 ave 136749 max 136749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136749 Ave neighs/atom = 1178.87 Neighbor list builds = 15 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 : 1736324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736324 -13.734185 -13.734185 4.5383584 -1.3347886 0.21217882 14.737685 -13.734185 0 1736400 -13.73429 -13.73429 0.064163774 0.062808534 0.07072062 0.058962169 -13.73429 0 1736500 -13.734291 -13.734291 0.054530274 0.040172572 0.049100439 0.074317811 -13.734291 0 1736600 -13.734291 -13.734291 0.0063329331 0.03991113 0.027786952 -0.048699283 -13.734291 0 1736700 -13.734291 -13.734291 0.0090818644 0.0056912262 0.00077766024 0.020776707 -13.734291 0 1736800 -13.734291 -13.734291 -0.00067717902 -0.005834048 0.0048538214 -0.0010513105 -13.734291 0 1736900 -13.734291 -13.734291 -0.0057599656 -0.0047305932 -0.0044588891 -0.0080904143 -13.734291 0 1737000 -13.734291 -13.734291 -8.8342707e-05 0.002017295 -0.0011657361 -0.0011165871 -13.734291 0 1737033 -13.734291 -13.734291 1.8428485e-06 1.0704448e-05 1.6033242e-05 -2.1209144e-05 -13.734291 0 Loop time of 10.7944 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7341851143 -13.734290657 -13.734290657 Force two-norm initial, final = 0.0488857 4.79502e-07 Force max component initial, final = 0.0478633 8.71088e-08 Final line search alpha, max atom move = 0.5 4.35544e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.551 | 10.551 | 10.551 | 0.0 | 97.74 Neigh | 0.026609 | 0.026609 | 0.026609 | 0.0 | 0.25 Comm | 0.059393 | 0.059393 | 0.059393 | 0.0 | 0.55 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.00 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.01 Other | | 0.1567 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136749 ave 136749 max 136749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136749 Ave neighs/atom = 1178.87 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 : 1737033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737033 -13.732655 -13.732655 2.7736747 -0.82462684 0.083118679 9.0625322 -13.732655 0 1737100 -13.732695 -13.732695 0.070904734 0.030219331 0.16549131 0.017003559 -13.732695 0 1737200 -13.732696 -13.732696 0.010658101 0.0049538502 0.045593503 -0.018573051 -13.732696 0 1737300 -13.732696 -13.732696 0.00017392873 -2.5809468e-05 0.00028759664 0.00025999901 -13.732696 0 1737388 -13.732696 -13.732696 -1.0075144e-08 -8.8237755e-10 -2.0332609e-08 -9.0104449e-09 -13.732696 0 Loop time of 5.41599 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7326550776 -13.7326955862 -13.7326955862 Force two-norm initial, final = 0.0300608 7.96112e-09 Force max component initial, final = 0.0294377 1.99637e-09 Final line search alpha, max atom move = 0.5 9.98187e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2956 | 5.2956 | 5.2956 | 0.0 | 97.78 Neigh | 0.011361 | 0.011361 | 0.011361 | 0.0 | 0.21 Comm | 0.029859 | 0.029859 | 0.029859 | 0.0 | 0.55 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.01 Other | | 0.07873 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136701 ave 136701 max 136701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136701 Ave neighs/atom = 1178.46 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737388 -13.732056 -13.732056 1.1116395 -0.29984396 0.057624527 3.577138 -13.732056 0 1737400 -13.732061 -13.732061 0.013267706 -0.034605608 0.14462149 -0.070212761 -13.732061 0 1737500 -13.732062 -13.732062 -0.016971771 -0.021919643 -0.081073399 0.052077727 -13.732062 0 1737600 -13.732062 -13.732062 6.9948727e-06 -0.0035487435 0.0026524955 0.00091723263 -13.732062 0 1737700 -13.732062 -13.732062 0.0023937706 0.0015961172 0.0031833613 0.0024018334 -13.732062 0 1737754 -13.732062 -13.732062 -3.9512706e-05 -4.1369872e-05 -3.860661e-05 -3.8561636e-05 -13.732062 0 Loop time of 5.55348 on 1 procs for 366 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7320555006 -13.7320619063 -13.7320619063 Force two-norm initial, final = 0.0118591 4.96951e-07 Force max component initial, final = 0.0116209 1.34404e-07 Final line search alpha, max atom move = 0.5 6.7202e-08 Iterations, force evaluations = 366 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4342 | 5.4342 | 5.4342 | 0.0 | 97.85 Neigh | 0.007448 | 0.007448 | 0.007448 | 0.0 | 0.13 Comm | 0.030308 | 0.030308 | 0.030308 | 0.0 | 0.55 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.01 Other | | 0.08105 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136695 ave 136695 max 136695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136695 Ave neighs/atom = 1178.41 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737754 -13.732376 -13.732376 -0.55105976 0.14844846 -0.039756966 -1.7618708 -13.732376 0 1737800 -13.732378 -13.732378 -0.050610787 -0.016273646 0.039258035 -0.17481675 -13.732378 0 1737900 -13.732378 -13.732378 -0.042905823 0.013240704 -0.047376482 -0.094581692 -13.732378 0 1738000 -13.732378 -13.732378 -0.0030902952 0.014378389 0.0020079237 -0.025657199 -13.732378 0 1738100 -13.732378 -13.732378 -0.0034478204 0.0033157593 -0.0037980746 -0.009861146 -13.732378 0 1738200 -13.732378 -13.732378 -0.0012971223 0.0017384353 -0.004075659 -0.0015541433 -13.732378 0 1738300 -13.732378 -13.732378 0.0034897695 0.0050457091 0.0048160447 0.0006075547 -13.732378 0 1738400 -13.732378 -13.732378 5.2373838e-05 9.3570228e-05 -3.1175089e-05 9.4726375e-05 -13.732378 0 1738463 -13.732378 -13.732378 6.1449824e-08 3.9317038e-06 -3.992459e-06 2.4510463e-07 -13.732378 0 Loop time of 10.7613 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7323764529 -13.7323780388 -13.7323780388 Force two-norm initial, final = 0.00584206 6.29564e-08 Force max component initial, final = 0.00572401 1.29705e-08 Final line search alpha, max atom move = 0.5 6.48526e-09 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.541 | 10.541 | 10.541 | 0.0 | 97.95 Neigh | 0.0037363 | 0.0037363 | 0.0037363 | 0.0 | 0.03 Comm | 0.05807 | 0.05807 | 0.05807 | 0.0 | 0.54 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.01 Other | | 0.1575 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136655 ave 136655 max 136655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136655 Ave neighs/atom = 1178.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738463 -13.733625 -13.733625 -2.1491478 0.64880262 -0.14998672 -6.9462594 -13.733625 0 1738500 -13.733647 -13.733647 0.087340521 -0.072125704 0.93423416 -0.6000869 -13.733647 0 1738600 -13.73365 -13.73365 -0.32397471 -0.38033153 -0.26212716 -0.32946545 -13.73365 0 1738700 -13.73365 -13.73365 -0.00025013899 0.003166018 -0.073449614 0.069533179 -13.73365 0 1738800 -13.73365 -13.73365 0.017372767 0.020646779 0.016752002 0.014719521 -13.73365 0 1738900 -13.73365 -13.73365 0.010964259 0.025011771 -0.0059966444 0.01387765 -13.73365 0 1739000 -13.73365 -13.73365 0.00041359773 0.00076829599 0.00093114368 -0.00045864647 -13.73365 0 1739100 -13.73365 -13.73365 0.00012741771 0.00020210126 0.00035356949 -0.00017341761 -13.73365 0 1739167 -13.73365 -13.73365 2.1213598e-06 -3.4574533e-06 6.8290964e-06 2.9924362e-06 -13.73365 0 Loop time of 10.7269 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7336250118 -13.7336501726 -13.7336501726 Force two-norm initial, final = 0.0230516 8.05151e-08 Force max component initial, final = 0.0225666 2.21841e-08 Final line search alpha, max atom move = 0.5 1.10921e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.5 | 10.5 | 10.5 | 0.0 | 97.88 Neigh | 0.011225 | 0.011225 | 0.011225 | 0.0 | 0.10 Comm | 0.058042 | 0.058042 | 0.058042 | 0.0 | 0.54 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.01 Other | | 0.1567 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136767 ave 136767 max 136767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136767 Ave neighs/atom = 1179.03 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 : 1739167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739167 -13.735822 -13.735822 -3.6840653 1.1350645 -0.18064599 -12.006615 -13.735822 0 1739200 -13.73589 -13.73589 0.51540726 0.30134225 1.3789176 -0.13403807 -13.73589 0 1739300 -13.735897 -13.735897 -0.28576965 -0.082521458 -0.23364286 -0.54114464 -13.735897 0 1739400 -13.735898 -13.735898 -0.0094926409 0.043152112 0.078024043 -0.14965408 -13.735898 0 1739500 -13.735898 -13.735898 -0.059786184 0.076256293 -0.19299935 -0.062615494 -13.735898 0 1739600 -13.735899 -13.735899 -0.023041178 -0.010083061 -0.03895253 -0.020087943 -13.735899 0 1739700 -13.735899 -13.735899 -0.006422774 -0.0053888653 -0.017848668 0.0039692115 -13.735899 0 1739800 -13.735899 -13.735899 5.6691459e-05 -0.00044702848 0.00037327357 0.00024382929 -13.735899 0 1739873 -13.735899 -13.735899 1.9445418e-07 -5.1561681e-07 8.0694707e-08 1.0182846e-06 -13.735899 0 Loop time of 10.7088 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7358217571 -13.7358986139 -13.7358986139 Force two-norm initial, final = 0.0398455 3.47448e-07 Force max component initial, final = 0.0390028 8.7672e-08 Final line search alpha, max atom move = 0.5 4.3836e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.48 | 10.48 | 10.48 | 0.0 | 97.86 Neigh | 0.014828 | 0.014828 | 0.014828 | 0.0 | 0.14 Comm | 0.058199 | 0.058199 | 0.058199 | 0.0 | 0.54 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.01 Other | | 0.1553 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136735 ave 136735 max 136735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136735 Ave neighs/atom = 1178.75 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1739873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739873 -13.738999 -13.738999 -5.2797377 1.4672158 -0.26423994 -17.042189 -13.738999 0 1739900 -13.739144 -13.739144 0.15415257 0.23900335 0.2151223 0.0083320585 -13.739144 0 1740000 -13.739156 -13.739156 0.0060778084 0.01127686 -0.0046099715 0.011566537 -13.739156 0 1740100 -13.739156 -13.739156 -0.03850101 -0.055099025 -0.03456056 -0.025843445 -13.739156 0 1740200 -13.739156 -13.739156 -0.0045264889 -0.0063347277 -0.0047302757 -0.0025144632 -13.739156 0 1740300 -13.739156 -13.739156 0.00013051134 -0.00072097431 0.00097971731 0.00013279102 -13.739156 0 1740400 -13.739156 -13.739156 -4.5596596e-05 0.00012836161 -0.00018582675 -7.932464e-05 -13.739156 0 1740500 -13.739156 -13.739156 1.1817e-06 2.8752791e-06 -5.5023174e-07 1.2200525e-06 -13.739156 0 1740579 -13.739156 -13.739156 8.2362285e-10 7.8940632e-10 -1.4970524e-09 3.1785147e-09 -13.739156 0 Loop time of 10.7122 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7389990045 -13.7391562189 -13.7391562189 Force two-norm initial, final = 0.0565085 6.55248e-10 Force max component initial, final = 0.0553515 1.4282e-10 Final line search alpha, max atom move = 0.5 7.14102e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.475 | 10.475 | 10.475 | 0.0 | 97.79 Neigh | 0.022206 | 0.022206 | 0.022206 | 0.0 | 0.21 Comm | 0.058264 | 0.058264 | 0.058264 | 0.0 | 0.54 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.01 Other | | 0.1554 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136719 ave 136719 max 136719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136719 Ave neighs/atom = 1178.61 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 : 1740579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740579 -13.743201 -13.743201 -6.8579137 1.7084025 -0.32550743 -21.956636 -13.743201 0 1740600 -13.743439 -13.743439 1.1689946 1.4184336 0.72342287 1.3651274 -13.743439 0 1740700 -13.743465 -13.743465 0.10303046 -0.12918306 0.11061396 0.32766049 -13.743465 0 1740800 -13.743467 -13.743467 0.025598576 0.094765976 -0.11261313 0.094642878 -13.743467 0 1740900 -13.743467 -13.743467 0.01062643 0.032052198 0.051466076 -0.051638983 -13.743467 0 1741000 -13.743467 -13.743467 0.0026746735 0.0017010702 0.010329351 -0.0040064005 -13.743467 0 1741100 -13.743467 -13.743467 -0.026136468 -0.028088479 -0.022045914 -0.02827501 -13.743467 0 1741200 -13.743467 -13.743467 0.0029128633 0.0057328957 -0.012860951 0.015866645 -13.743467 0 1741274 -13.743467 -13.743467 -5.2479559e-05 -0.00039161791 0.0035535961 -0.0033194169 -13.743467 0 Loop time of 10.5727 on 1 procs for 695 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7432005752 -13.7434671561 -13.7434671561 Force two-norm initial, final = 0.0727525 1.60726e-05 Force max component initial, final = 0.0712964 1.15359e-05 Final line search alpha, max atom move = 1 1.15359e-05 Iterations, force evaluations = 695 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.323 | 10.323 | 10.323 | 0.0 | 97.64 Neigh | 0.036977 | 0.036977 | 0.036977 | 0.0 | 0.35 Comm | 0.058271 | 0.058271 | 0.058271 | 0.0 | 0.55 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.01 Other | | 0.1534 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136735 ave 136735 max 136735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136735 Ave neighs/atom = 1178.75 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 : 1741274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741274 -13.748477 -13.748477 -8.4654701 1.8132462 -0.388864 -26.820793 -13.748477 0 1741300 -13.748842 -13.748842 -2.6375176 -6.4654149 -1.0274161 -0.41972193 -13.748842 0 1741400 -13.748874 -13.748874 0.23062955 0.23967973 0.40112131 0.051087604 -13.748874 0 1741500 -13.748875 -13.748875 0.114179 0.027564813 0.075640803 0.23933139 -13.748875 0 1741600 -13.748876 -13.748876 0.15735673 0.20638606 0.20342792 0.062256201 -13.748876 0 1741700 -13.748883 -13.748883 0.053891403 0.10400396 0.018539449 0.039130802 -13.748883 0 1741800 -13.748883 -13.748883 -0.00077487324 0.0055821516 -0.00088469215 -0.0070220792 -13.748883 0 1741900 -13.748883 -13.748883 0.003412505 0.0042278271 0.0039793235 0.0020303645 -13.748883 0 1742000 -13.748883 -13.748883 0.00021631395 -1.0336771e-05 0.000700141 -4.0862385e-05 -13.748883 0 1742100 -13.748883 -13.748883 1.5545757e-05 -8.6286566e-05 6.4139889e-05 6.8783946e-05 -13.748883 0 1742200 -13.748883 -13.748883 1.2635442e-06 1.5829313e-06 6.6183304e-06 -4.4106291e-06 -13.748883 0 1742300 -13.748883 -13.748883 -1.6883483e-06 -2.1982067e-06 -2.1043715e-06 -7.6246681e-07 -13.748883 0 1742331 -13.748883 -13.748883 3.1893963e-10 -1.5703435e-09 1.1740756e-08 -9.2135939e-09 -13.748883 0 Loop time of 16.152 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7484772137 -13.7488827661 -13.7488827661 Force two-norm initial, final = 0.0887956 1.89152e-09 Force max component initial, final = 0.0870644 4.20283e-10 Final line search alpha, max atom move = 0.5 2.10141e-10 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.763 | 15.763 | 15.763 | 0.0 | 97.59 Neigh | 0.06233 | 0.06233 | 0.06233 | 0.0 | 0.39 Comm | 0.090611 | 0.090611 | 0.090611 | 0.0 | 0.56 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.01 Other | | 0.2348 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136851 ave 136851 max 136851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136851 Ave neighs/atom = 1179.75 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742331 -13.75488 -13.75488 -10.050413 1.7623297 -0.39363844 -31.51993 -13.75488 0 1742400 -13.755443 -13.755443 -0.018315038 -0.07868731 -0.021530094 0.045272291 -13.755443 0 1742500 -13.755451 -13.755451 0.042325846 -0.052415735 0.21456056 -0.035167282 -13.755451 0 1742600 -13.755451 -13.755451 0.026699633 0.025134908 0.10512496 -0.05016097 -13.755451 0 1742700 -13.755452 -13.755452 -0.015460367 0.011709414 -0.079888683 0.021798167 -13.755452 0 1742800 -13.755452 -13.755452 0.0077901462 0.048987717 -0.025967105 0.00034982572 -13.755452 0 1742900 -13.755452 -13.755452 0.00047968664 0.0025995868 -0.0059246193 0.0047640924 -13.755452 0 1743000 -13.755452 -13.755452 -0.0093915622 -0.017320604 0.00055914305 -0.011413225 -13.755452 0 1743100 -13.755452 -13.755452 0.0015524139 0.00022655236 0.0010807397 0.0033499497 -13.755452 0 1743200 -13.755452 -13.755452 0.0001443729 0.00017736947 -1.2032496e-05 0.00026778173 -13.755452 0 1743241 -13.755452 -13.755452 -0.00019886438 -0.00021738901 -0.0001780915 -0.00020111263 -13.755452 0 Loop time of 13.9001 on 1 procs for 910 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7548800257 -13.7554518086 -13.7554518086 Force two-norm initial, final = 0.104267 1.21688e-06 Force max component initial, final = 0.10228 7.05065e-07 Final line search alpha, max atom move = 1 7.05065e-07 Iterations, force evaluations = 910 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.56 | 13.56 | 13.56 | 0.0 | 97.56 Neigh | 0.057315 | 0.057315 | 0.057315 | 0.0 | 0.41 Comm | 0.078837 | 0.078837 | 0.078837 | 0.0 | 0.57 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.00 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.01 Other | | 0.2024 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136947 ave 136947 max 136947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136947 Ave neighs/atom = 1180.58 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1743241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743241 -13.762439 -13.762439 -11.510903 1.5736021 -0.33624516 -35.770066 -13.762439 0 1743300 -13.763177 -13.763177 -0.081195421 0.028592127 -0.0039577783 -0.26822061 -13.763177 0 1743400 -13.763197 -13.763197 0.00047240013 -0.0017726241 -0.075357663 0.078547487 -13.763197 0 1743500 -13.763197 -13.763197 0.012700395 0.010069899 0.020175966 0.0078553205 -13.763197 0 1743595 -13.763197 -13.763197 6.6263208e-06 3.1911982e-05 -7.5274064e-05 6.3241044e-05 -13.763197 0 Loop time of 5.47429 on 1 procs for 354 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7624387712 -13.7631969252 -13.7631969252 Force two-norm initial, final = 0.118262 4.41792e-07 Force max component initial, final = 0.11602 2.44044e-07 Final line search alpha, max atom move = 0.5 1.22022e-07 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2727 | 5.2727 | 5.2727 | 0.0 | 96.32 Neigh | 0.088079 | 0.088079 | 0.088079 | 0.0 | 1.61 Comm | 0.034325 | 0.034325 | 0.034325 | 0.0 | 0.63 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.01 Other | | 0.07879 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136923 ave 136923 max 136923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136923 Ave neighs/atom = 1180.37 Neighbor list builds = 47 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 : 1743595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743595 -13.771131 -13.771131 -12.922319 1.0823651 -0.22632151 -39.623002 -13.771131 0 1743600 -13.771749 -13.771749 -7.4620207 -0.16050804 -0.215155 -22.010399 -13.771749 0 1743700 -13.772078 -13.772078 1.2924747 0.69369833 4.1615628 -0.97783698 -13.772078 0 1743800 -13.772083 -13.772083 -0.03490413 -0.030053404 -0.046133473 -0.028525513 -13.772083 0 1743900 -13.772083 -13.772083 0.0072405474 -0.022871621 -0.010154726 0.05474799 -13.772083 0 1744000 -13.772083 -13.772083 -0.016790548 -0.013081116 0.0029986934 -0.040289221 -13.772083 0 1744100 -13.772083 -13.772083 0.0054297806 0.0094234763 0.0049834876 0.0018823777 -13.772083 0 1744200 -13.772083 -13.772083 0.0015051501 -0.001803681 -0.0035319133 0.0098510447 -13.772083 0 1744300 -13.772083 -13.772083 -6.8858263e-06 -6.8418577e-06 -6.2548328e-06 -7.5607885e-06 -13.772083 0 1744304 -13.772083 -13.772083 3.1323777e-07 8.1761159e-06 3.7445891e-06 -1.0980992e-05 -13.772083 0 Loop time of 10.8743 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7711309173 -13.7720830339 -13.7720830339 Force two-norm initial, final = 0.130913 1.96573e-07 Force max component initial, final = 0.128453 4.18347e-08 Final line search alpha, max atom move = 0.5 2.09174e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.558 | 10.558 | 10.558 | 0.0 | 97.10 Neigh | 0.093887 | 0.093887 | 0.093887 | 0.0 | 0.86 Comm | 0.063398 | 0.063398 | 0.063398 | 0.0 | 0.58 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.00 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.01 Other | | 0.1577 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137000 ave 137000 max 137000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137000 Ave neighs/atom = 1181.03 Neighbor list builds = 50 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1744304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744304 -13.780836 -13.780836 -14.092818 0.21512003 0.053727268 -42.547301 -13.780836 0 1744400 -13.781934 -13.781934 1.4184264 2.2008036 0.22466525 1.8298103 -13.781934 0 1744500 -13.781952 -13.781952 0.010570088 -0.52775655 -0.25531027 0.81477708 -13.781952 0 1744600 -13.781955 -13.781955 -0.10595867 -0.17468163 -0.34062072 0.19742634 -13.781955 0 1744700 -13.781958 -13.781958 -0.205193 -0.41433105 -0.33544799 0.13420004 -13.781958 0 1744800 -13.781959 -13.781959 -0.042043307 0.003832024 0.0039407727 -0.13390272 -13.781959 0 1744900 -13.781959 -13.781959 0.037737888 0.051779254 0.044809018 0.016625393 -13.781959 0 1745000 -13.781959 -13.781959 0.0027619743 -0.0081978364 -0.011419968 0.027903727 -13.781959 0 1745100 -13.781959 -13.781959 0.0048575243 0.0046410044 0.0055927465 0.0043388219 -13.781959 0 1745200 -13.781959 -13.781959 0.0034118507 0.0035367619 0.0024788991 0.0042198911 -13.781959 0 1745300 -13.781959 -13.781959 9.7152941e-05 -0.0017894943 -0.0002113478 0.0022923009 -13.781959 0 1745394 -13.781959 -13.781959 2.7254027e-05 1.9886355e-05 3.7455214e-05 2.4420511e-05 -13.781959 0 Loop time of 16.661 on 1 procs for 1090 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7808363306 -13.7819589385 -13.7819589385 Force two-norm initial, final = 0.140517 1.14577e-06 Force max component initial, final = 0.137858 2.40079e-07 Final line search alpha, max atom move = 0.5 1.20039e-07 Iterations, force evaluations = 1090 2177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.222 | 16.222 | 16.222 | 0.0 | 97.37 Neigh | 0.10118 | 0.10118 | 0.10118 | 0.0 | 0.61 Comm | 0.095268 | 0.095268 | 0.095268 | 0.0 | 0.57 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.01 Other | | 0.2411 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137118 ave 137118 max 137118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137118 Ave neighs/atom = 1182.05 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 : 1745394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745394 -13.79125 -13.79125 -14.751487 -1.0108289 0.54696316 -43.790596 -13.79125 0 1745400 -13.79206 -13.79206 0.89958516 0.89367093 0.816158 0.98892655 -13.79206 0 1745500 -13.792438 -13.792438 -0.25523936 0.86085537 -2.0815079 0.45493443 -13.792438 0 1745600 -13.792454 -13.792454 -0.074158878 0.32820121 0.041633796 -0.59231164 -13.792454 0 1745700 -13.79246 -13.79246 0.68314525 0.88733647 1.0025775 0.15952181 -13.79246 0 1745800 -13.792467 -13.792467 0.047525853 -0.017095289 0.056904632 0.10276822 -13.792467 0 1745900 -13.792467 -13.792467 0.0075349074 -0.0075066757 0.0049315815 0.025179817 -13.792467 0 1746000 -13.792467 -13.792467 -0.00033933259 -0.0036247083 -0.006650938 0.0092576486 -13.792467 0 1746100 -13.792467 -13.792467 0.0039694107 0.0040446462 0.0040494194 0.0038141666 -13.792467 0 1746200 -13.792467 -13.792467 0.0060227259 0.0081192433 0.0091668264 0.00078210788 -13.792467 0 1746300 -13.792467 -13.792467 0.00021751658 8.8113973e-06 0.00062941376 1.4324579e-05 -13.792467 0 1746384 -13.792467 -13.792467 -1.1085307e-05 -0.0001166553 -3.4971945e-06 8.6896574e-05 -13.792467 0 Loop time of 15.0823 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 = -13.7912502284 -13.7924673621 -13.7924673621 Force two-norm initial, final = 0.144676 7.16966e-07 Force max component initial, final = 0.141803 3.77487e-07 Final line search alpha, max atom move = 1 3.77487e-07 Iterations, force evaluations = 990 1979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.725 | 14.725 | 14.725 | 0.0 | 97.63 Neigh | 0.055269 | 0.055269 | 0.055269 | 0.0 | 0.37 Comm | 0.082787 | 0.082787 | 0.082787 | 0.0 | 0.55 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.01 Other | | 0.2176 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137238 ave 137238 max 137238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137238 Ave neighs/atom = 1183.09 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 : 1746384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746384 -13.801771 -13.801771 -14.615665 -2.7123368 1.4394439 -42.574103 -13.801771 0 1746400 -13.802717 -13.802717 -5.9624281 -7.1273623 -2.7702884 -7.9896336 -13.802717 0 1746500 -13.802927 -13.802927 -1.5646784 -2.4894127 -1.1906967 -1.013926 -13.802927 0 1746600 -13.802938 -13.802938 0.043705634 0.063480899 0.030457275 0.037178727 -13.802938 0 1746700 -13.802939 -13.802939 -0.0024956481 -0.0023152956 0.0035749588 -0.0087466075 -13.802939 0 1746800 -13.802939 -13.802939 -0.00043184742 -0.00037614793 -0.00040859809 -0.00051079623 -13.802939 0 1746900 -13.802939 -13.802939 5.4284514e-05 4.9733988e-05 5.8622678e-05 5.4496875e-05 -13.802939 0 1747000 -13.802939 -13.802939 -5.3803608e-07 -7.0795221e-07 -3.5392137e-07 -5.5223467e-07 -13.802939 0 1747097 -13.802939 -13.802939 3.4570145e-10 5.836253e-09 -3.0568152e-09 -1.7423334e-09 -13.802939 0 Loop time of 10.9205 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8017712945 -13.802938584 -13.802938584 Force two-norm initial, final = 0.140963 2.12226e-10 Force max component initial, final = 0.137783 5.51653e-11 Final line search alpha, max atom move = 0.5 2.75827e-11 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.609 | 10.609 | 10.609 | 0.0 | 97.15 Neigh | 0.09192 | 0.09192 | 0.09192 | 0.0 | 0.84 Comm | 0.062575 | 0.062575 | 0.062575 | 0.0 | 0.57 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.01 Other | | 0.1562 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137326 ave 137326 max 137326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137326 Ave neighs/atom = 1183.84 Neighbor list builds = 50 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747097 -13.81141 -13.81141 -13.19083 -4.7260507 2.728285 -37.574723 -13.81141 0 1747100 -13.81147 -13.81147 5.1996834 0.77541564 -9.4864615 24.310096 -13.81147 0 1747200 -13.812321 -13.812321 -0.11763388 -0.16444226 0.16381846 -0.35227784 -13.812321 0 1747300 -13.812325 -13.812325 0.047750856 -0.215022 0.29763419 0.060640378 -13.812325 0 1747400 -13.812325 -13.812325 -0.1056147 -0.10921477 -0.13148674 -0.076142584 -13.812325 0 1747500 -13.812326 -13.812326 -0.0087039308 0.096639298 -0.13585171 0.013100622 -13.812326 0 1747600 -13.812326 -13.812326 0.039574998 0.068741435 0.030541441 0.019442117 -13.812326 0 1747700 -13.812326 -13.812326 -0.025012795 -0.02198539 -0.035893351 -0.017159644 -13.812326 0 1747800 -13.812326 -13.812326 -0.00019547574 -0.0012946051 -0.00026167828 0.00096985621 -13.812326 0 1747900 -13.812326 -13.812326 0.00017959604 0.00021531265 9.079539e-05 0.00023268008 -13.812326 0 1747948 -13.812326 -13.812326 -0.0001032878 -0.00013417996 -7.7722782e-05 -9.7960668e-05 -13.812326 0 Loop time of 13.0478 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 = -13.811409504 -13.8123256578 -13.8123256578 Force two-norm initial, final = 0.125365 6.76276e-07 Force max component initial, final = 0.121536 4.3377e-07 Final line search alpha, max atom move = 1 4.3377e-07 Iterations, force evaluations = 851 1699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.685 | 12.685 | 12.685 | 0.0 | 97.22 Neigh | 0.099586 | 0.099586 | 0.099586 | 0.0 | 0.76 Comm | 0.074134 | 0.074134 | 0.074134 | 0.0 | 0.57 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.00 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.01 Other | | 0.1877 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137414 ave 137414 max 137414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137414 Ave neighs/atom = 1184.6 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 : 1747948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747948 -13.818837 -13.818837 -10.039567 -6.6555138 4.5641346 -28.027322 -13.818837 0 1748000 -13.819312 -13.819312 -0.026458219 0.064965387 -0.29159927 0.14725922 -13.819312 0 1748100 -13.819343 -13.819343 0.0028788809 0.028946475 -0.0012960916 -0.019013741 -13.819343 0 1748200 -13.819343 -13.819343 -0.053967464 -0.00092692131 -0.01037203 -0.15060344 -13.819343 0 1748300 -13.819343 -13.819343 0.0018741135 -0.0037453902 0.0038285849 0.0055391458 -13.819343 0 1748400 -13.819343 -13.819343 -0.0091461169 -0.0087896259 -0.0092161453 -0.0094325796 -13.819343 0 1748500 -13.819343 -13.819343 -0.0016421958 -0.003988885 -0.0037431671 0.0028054648 -13.819343 0 1748600 -13.819343 -13.819343 0.00033004534 0.00013414161 8.097442e-05 0.00077501999 -13.819343 0 1748654 -13.819343 -13.819343 1.4014083e-07 -3.5252438e-07 4.100585e-07 3.6288837e-07 -13.819343 0 Loop time of 10.839 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8188365666 -13.8193428822 -13.8193428822 Force two-norm initial, final = 0.0962011 2.64317e-07 Force max component initial, final = 0.0906113 7.69799e-08 Final line search alpha, max atom move = 0.5 3.849e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.54 | 10.54 | 10.54 | 0.0 | 97.24 Neigh | 0.081354 | 0.081354 | 0.081354 | 0.0 | 0.75 Comm | 0.061332 | 0.061332 | 0.061332 | 0.0 | 0.57 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.01 Other | | 0.1554 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137486 ave 137486 max 137486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137486 Ave neighs/atom = 1185.22 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748654 -13.822805 -13.822805 -5.3701181 -8.2577705 6.671709 -14.524293 -13.822805 0 1748700 -13.822929 -13.822929 0.20345715 0.58668991 -0.26211449 0.28579603 -13.822929 0 1748800 -13.822939 -13.822939 0.02773393 0.2390127 -0.20933096 0.053520055 -13.822939 0 1748900 -13.822939 -13.822939 -0.011559566 -0.051369967 0.023092279 -0.0064010083 -13.822939 0 1749000 -13.822939 -13.822939 0.0021454711 0.010662021 -0.0072350304 0.0030094227 -13.822939 0 1749100 -13.822939 -13.822939 0.0038861932 0.0039880772 0.0048196534 0.0028508491 -13.822939 0 1749200 -13.822939 -13.822939 1.3698143e-05 7.024604e-05 6.374663e-06 -3.5526272e-05 -13.822939 0 1749300 -13.822939 -13.822939 -8.490156e-08 1.2001955e-07 -1.0053639e-08 -3.6467059e-07 -13.822939 0 1749360 -13.822939 -13.822939 1.9208025e-09 1.3008038e-09 2.0459777e-09 2.4156258e-09 -13.822939 0 Loop time of 10.7915 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8228049173 -13.8229393547 -13.8229393547 Force two-norm initial, final = 0.0589888 3.13126e-10 Force max component initial, final = 0.0469405 6.58976e-11 Final line search alpha, max atom move = 0.5 3.29488e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.549 | 10.549 | 10.549 | 0.0 | 97.76 Neigh | 0.026012 | 0.026012 | 0.026012 | 0.0 | 0.24 Comm | 0.059104 | 0.059104 | 0.059104 | 0.0 | 0.55 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.01 Other | | 0.1563 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137494 ave 137494 max 137494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137494 Ave neighs/atom = 1185.29 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 : 1749360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749360 -13.822875 -13.822875 -0.0018011576 -9.0738082 8.5299502 0.5384545 -13.822875 0 1749400 -13.822881 -13.822881 -0.052512066 0.00034168925 -0.079139422 -0.078738465 -13.822881 0 1749500 -13.822881 -13.822881 -0.0017777351 -0.0033949082 -0.0029439916 0.0010056945 -13.822881 0 1749600 -13.822881 -13.822881 -0.00030090094 0.0005326877 5.3052977e-05 -0.0014884435 -13.822881 0 1749700 -13.822881 -13.822881 -6.970589e-06 -2.2991182e-05 -2.5228376e-06 4.6022522e-06 -13.822881 0 1749715 -13.822881 -13.822881 -2.2332769e-09 -4.5547154e-09 6.124033e-09 -8.2691483e-09 -13.822881 0 Loop time of 5.45835 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8228753154 -13.8228812354 -13.8228812354 Force two-norm initial, final = 0.040281 7.15861e-09 Force max component initial, final = 0.0293203 2.1665e-09 Final line search alpha, max atom move = 0.5 1.08325e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3501 | 5.3501 | 5.3501 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029072 | 0.029072 | 0.029072 | 0.0 | 0.53 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.01 Other | | 0.07874 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137681 ave 137681 max 137681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137681 Ave neighs/atom = 1186.91 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749715 -13.819764 -13.819764 4.6305074 -9.0420266 9.577249 13.3563 -13.819764 0 1749800 -13.819871 -13.819871 0.22997135 0.86175109 0.12111973 -0.29295675 -13.819871 0 1749900 -13.819872 -13.819872 0.038332306 -0.04582149 0.163399 -0.0025805905 -13.819872 0 1750000 -13.819873 -13.819873 0.010328984 -0.0098943606 0.0014686437 0.039412668 -13.819873 0 1750100 -13.819873 -13.819873 0.0032977984 -0.003766351 0.0082420462 0.0054177002 -13.819873 0 1750200 -13.819873 -13.819873 0.0054761315 0.0071425585 0.0031226988 0.0061631373 -13.819873 0 1750300 -13.819873 -13.819873 2.8308083e-07 -0.00012830591 0.000208569 -7.9413848e-05 -13.819873 0 1750400 -13.819873 -13.819873 -3.2620644e-06 -2.3001024e-06 -1.5251711e-06 -5.9609197e-06 -13.819873 0 1750421 -13.819873 -13.819873 3.323365e-09 4.7337281e-09 3.8198327e-09 1.4165342e-09 -13.819873 0 Loop time of 10.8134 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8197639661 -13.8198725764 -13.8198725764 Force two-norm initial, final = 0.061311 1.2564e-09 Force max component initial, final = 0.0431584 3.03604e-10 Final line search alpha, max atom move = 0.5 1.51802e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.576 | 10.576 | 10.576 | 0.0 | 97.80 Neigh | 0.022218 | 0.022218 | 0.022218 | 0.0 | 0.21 Comm | 0.058707 | 0.058707 | 0.058707 | 0.0 | 0.54 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.00 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.01 Other | | 0.1561 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137769 ave 137769 max 137769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137769 Ave neighs/atom = 1187.66 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 : 1750421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750421 -13.824129 -13.824129 -6.5314308 -1.204111 -0.4456588 -17.944523 -13.824129 0 1750500 -13.824323 -13.824323 0.053214802 -1.0199458 0.61787898 0.5617112 -13.824323 0 1750600 -13.824329 -13.824329 -0.41445907 -0.31739628 -0.043563685 -0.88241724 -13.824329 0 1750700 -13.824332 -13.824332 -0.13668999 -0.0063581063 -0.076511853 -0.3272 -13.824332 0 1750800 -13.824332 -13.824332 -0.063668006 -0.033208239 -0.06511817 -0.09267761 -13.824332 0 1750900 -13.824332 -13.824332 0.02333395 0.034340444 -0.0040409441 0.039702349 -13.824332 0 1751000 -13.824332 -13.824332 -0.018815233 -0.0048723097 -0.051991725 0.00041833547 -13.824332 0 1751100 -13.824332 -13.824332 -0.00074318366 -0.0052809632 0.0017761738 0.0012752385 -13.824332 0 1751200 -13.824332 -13.824332 -0.0028353577 -0.0038207655 -0.0047298068 4.4499021e-05 -13.824332 0 1751300 -13.824332 -13.824332 -0.0066890675 -0.0071466145 -0.0063207904 -0.0065997975 -13.824332 0 1751400 -13.824332 -13.824332 -0.0012806295 -0.00099049177 -0.0002775932 -0.0025738035 -13.824332 0 1751500 -13.824332 -13.824332 -0.00063370788 -0.0017553509 -0.00064026259 0.00049448985 -13.824332 0 1751600 -13.824332 -13.824332 -8.1016689e-06 -4.5696001e-05 -1.6105101e-05 3.7496096e-05 -13.824332 0 1751700 -13.824332 -13.824332 2.8317835e-08 -2.2944507e-08 -3.6222953e-08 1.4412096e-07 -13.824332 0 1751800 -13.824332 -13.824332 4.3175981e-09 3.8661522e-09 4.5571184e-09 4.5295236e-09 -13.824332 0 1751833 -13.824332 -13.824332 -5.2493287e-11 1.3916139e-09 -1.3158618e-09 -2.3323194e-10 -13.824332 0 Loop time of 21.5918 on 1 procs for 1412 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8241289075 -13.8243323281 -13.8243323281 Force two-norm initial, final = 0.0594349 1.00786e-11 Force max component initial, final = 0.0579924 4.49637e-12 Final line search alpha, max atom move = 0.5 2.24818e-12 Iterations, force evaluations = 1412 2822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.132 | 21.132 | 21.132 | 0.0 | 97.87 Neigh | 0.029766 | 0.029766 | 0.029766 | 0.0 | 0.14 Comm | 0.11626 | 0.11626 | 0.11626 | 0.0 | 0.54 Output | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.00 Modify | 0.0014043 | 0.0014043 | 0.0014043 | 0.0 | 0.01 Other | | 0.3122 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137705 ave 137705 max 137705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137705 Ave neighs/atom = 1187.11 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 : 1751833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751833 -13.819946 -13.819946 6.6251798 -9.1330368 10.606183 18.402393 -13.819946 0 1751900 -13.82014 -13.82014 -0.16837019 -0.10062936 -0.15471667 -0.24976453 -13.82014 0 1752000 -13.820143 -13.820143 -0.12203692 -0.17071239 -0.20985041 0.014452044 -13.820143 0 1752100 -13.820143 -13.820143 -0.016898589 0.079469918 0.044205196 -0.17437088 -13.820143 0 1752200 -13.820144 -13.820144 0.022360872 0.012522502 0.058450975 -0.0038908625 -13.820144 0 1752300 -13.820144 -13.820144 -0.0038867646 -0.00065410288 -0.010158278 -0.00084791292 -13.820144 0 1752400 -13.820144 -13.820144 -0.00019140599 -0.0031076466 -0.0017414725 0.0042749011 -13.820144 0 1752500 -13.820144 -13.820144 -0.0010474166 -0.00044629809 -0.001974982 -0.00072096952 -13.820144 0 1752600 -13.820144 -13.820144 -0.00073169793 0.00014129805 -0.00098945197 -0.0013469399 -13.820144 0 1752700 -13.820144 -13.820144 -5.2192396e-06 1.0252322e-05 -1.7859263e-06 -2.4124115e-05 -13.820144 0 1752773 -13.820144 -13.820144 -1.0297862e-06 -2.0209914e-06 3.4681957e-06 -4.5365628e-06 -13.820144 0 Loop time of 14.406 on 1 procs for 940 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8199455728 -13.8201442293 -13.8201442293 Force two-norm initial, final = 0.0757863 1.96056e-08 Force max component initial, final = 0.0594597 1.46571e-08 Final line search alpha, max atom move = 1 1.46571e-08 Iterations, force evaluations = 940 1879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.096 | 14.096 | 14.096 | 0.0 | 97.85 Neigh | 0.022347 | 0.022347 | 0.022347 | 0.0 | 0.16 Comm | 0.077569 | 0.077569 | 0.077569 | 0.0 | 0.54 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.01 Other | | 0.209 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137737 ave 137737 max 137737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137737 Ave neighs/atom = 1187.39 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 : 1752773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752773 -13.814748 -13.814748 8.2755521 -7.9334711 9.9011668 22.85896 -13.814748 0 1752800 -13.815009 -13.815009 0.46817194 -0.69564525 1.3889896 0.71117142 -13.815009 0 1752900 -13.815038 -13.815038 -0.93872131 -0.72876502 -0.8566576 -1.2307413 -13.815038 0 1753000 -13.815039 -13.815039 -0.025366324 -0.10946925 -0.019457814 0.052828094 -13.815039 0 1753100 -13.815039 -13.815039 0.062544645 0.066480826 9.4112277e-05 0.121059 -13.815039 0 1753200 -13.815039 -13.815039 -0.0010367692 -0.00058629655 -0.00028139336 -0.0022426176 -13.815039 0 1753300 -13.815039 -13.815039 -0.0017333954 0.00088180335 -0.00042220138 -0.0056597882 -13.815039 0 1753328 -13.815039 -13.815039 -1.6056636e-05 -5.3340635e-05 -4.1503763e-05 4.667449e-05 -13.815039 0 Loop time of 8.4925 on 1 procs for 555 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8147483419 -13.8150394399 -13.8150394399 Force two-norm initial, final = 0.0859321 3.83184e-07 Force max component initial, final = 0.0738736 1.72456e-07 Final line search alpha, max atom move = 0.5 8.62279e-08 Iterations, force evaluations = 555 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2972 | 8.2972 | 8.2972 | 0.0 | 97.70 Neigh | 0.026045 | 0.026045 | 0.026045 | 0.0 | 0.31 Comm | 0.046131 | 0.046131 | 0.046131 | 0.0 | 0.54 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.00 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.01 Other | | 0.1224 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137681 ave 137681 max 137681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137681 Ave neighs/atom = 1186.91 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 : 1753328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753328 -13.809629 -13.809629 8.3450951 -6.5531905 8.5506318 23.037844 -13.809629 0 1753400 -13.809916 -13.809916 -0.17104964 -0.25496353 -0.047206409 -0.21097896 -13.809916 0 1753500 -13.809919 -13.809919 -0.063125381 -0.030151101 -0.11294012 -0.046284923 -13.809919 0 1753600 -13.80992 -13.80992 0.1101426 0.18218539 0.14412204 0.0041203624 -13.80992 0 1753700 -13.809921 -13.809921 -0.17622436 -0.47561152 -0.038164767 -0.014896782 -13.809921 0 1753800 -13.809921 -13.809921 -0.0076037393 -0.008444003 -0.012177293 -0.0021899223 -13.809921 0 1753900 -13.809921 -13.809921 -0.00018853541 -0.00027389149 -0.00015140244 -0.00014031229 -13.809921 0 1754000 -13.809921 -13.809921 -3.3256825e-06 -1.3814501e-06 -3.3510769e-06 -5.2445206e-06 -13.809921 0 1754034 -13.809921 -13.809921 -8.4613803e-10 -4.9461386e-08 1.1117267e-08 3.5805705e-08 -13.809921 0 Loop time of 10.8118 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8096292377 -13.8099211083 -13.8099211083 Force two-norm initial, final = 0.0837047 9.87267e-09 Force max component initial, final = 0.0744701 2.39133e-09 Final line search alpha, max atom move = 0.5 1.19567e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.559 | 10.559 | 10.559 | 0.0 | 97.66 Neigh | 0.036818 | 0.036818 | 0.036818 | 0.0 | 0.34 Comm | 0.059143 | 0.059143 | 0.059143 | 0.0 | 0.55 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.01 Other | | 0.156 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137393 ave 137393 max 137393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137393 Ave neighs/atom = 1184.42 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 : 1754034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754034 -13.80514 -13.80514 7.5094732 -5.1149442 6.9986733 20.644691 -13.80514 0 1754100 -13.805365 -13.805365 -0.048909934 0.39976131 0.061524658 -0.60801577 -13.805365 0 1754200 -13.805368 -13.805368 -0.082700523 -0.32703384 -0.15429402 0.23322629 -13.805368 0 1754300 -13.805369 -13.805369 -0.063786054 0.21890973 -0.29934564 -0.11092225 -13.805369 0 1754400 -13.805371 -13.805371 -0.074900572 0.2016224 -0.42115962 -0.0051644921 -13.805371 0 1754500 -13.805372 -13.805372 0.004785269 -0.0049453086 0.005337433 0.013963683 -13.805372 0 1754600 -13.805372 -13.805372 8.8859451e-05 5.6408738e-05 0.00013253579 7.7633821e-05 -13.805372 0 1754675 -13.805372 -13.805372 -9.0964448e-05 -0.00016636319 -4.4791352e-05 -6.1738798e-05 -13.805372 0 Loop time of 9.80081 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 = -13.8051404043 -13.8053717687 -13.8053717687 Force two-norm initial, final = 0.0737313 6.2334e-07 Force max component initial, final = 0.0667512 5.38083e-07 Final line search alpha, max atom move = 1 5.38083e-07 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5761 | 9.5761 | 9.5761 | 0.0 | 97.71 Neigh | 0.029433 | 0.029433 | 0.029433 | 0.0 | 0.30 Comm | 0.053374 | 0.053374 | 0.053374 | 0.0 | 0.54 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.01 Other | | 0.1411 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137321 ave 137321 max 137321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137321 Ave neighs/atom = 1183.8 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 : 1754675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754675 -13.801578 -13.801578 6.0021131 -3.7707547 5.2469887 16.530105 -13.801578 0 1754700 -13.801711 -13.801711 0.1716388 -0.33171435 0.26888074 0.57775001 -13.801711 0 1754800 -13.801723 -13.801723 0.088986806 0.050636709 -0.36154908 0.57787279 -13.801723 0 1754900 -13.801726 -13.801726 -0.06069544 -0.13345776 -0.099891426 0.051262868 -13.801726 0 1755000 -13.801727 -13.801727 -0.018756346 -0.20273774 0.18348708 -0.037018383 -13.801727 0 1755100 -13.801727 -13.801727 0.043832123 0.062954342 0.089461239 -0.020919212 -13.801727 0 1755200 -13.801727 -13.801727 -0.0034675461 -0.0036580038 -0.0047114535 -0.002033181 -13.801727 0 1755300 -13.801727 -13.801727 0.00044913852 0.00039674946 0.00033203769 0.00061862842 -13.801727 0 1755400 -13.801727 -13.801727 -0.00014941322 3.5890103e-05 -0.00023403009 -0.00025009967 -13.801727 0 1755500 -13.801727 -13.801727 -6.455877e-06 -4.4966693e-06 -8.4605465e-06 -6.4104151e-06 -13.801727 0 1755538 -13.801727 -13.801727 4.2406088e-09 3.5129543e-08 2.5051306e-08 -4.7459023e-08 -13.801727 0 Loop time of 13.1679 on 1 procs for 863 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8015783177 -13.8017271217 -13.8017271217 Force two-norm initial, final = 0.0584665 3.08583e-10 Force max component initial, final = 0.0534599 1.53483e-10 Final line search alpha, max atom move = 0.5 7.67414e-11 Iterations, force evaluations = 863 1723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.881 | 12.881 | 12.881 | 0.0 | 97.82 Neigh | 0.022458 | 0.022458 | 0.022458 | 0.0 | 0.17 Comm | 0.07223 | 0.07223 | 0.07223 | 0.0 | 0.55 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.01 Other | | 0.1914 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137353 ave 137353 max 137353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137353 Ave neighs/atom = 1184.08 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 : 1755538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755538 -13.799091 -13.799091 4.1887681 -2.5622183 3.5295234 11.598999 -13.799091 0 1755600 -13.799159 -13.799159 0.057861673 0.020784311 0.13188729 0.020913414 -13.799159 0 1755700 -13.799164 -13.799164 -0.0036016953 -0.044406255 -0.010772493 0.044373662 -13.799164 0 1755800 -13.799164 -13.799164 0.00077331252 0.0019288709 -0.00026024138 0.00065130808 -13.799164 0 1755892 -13.799164 -13.799164 -1.329933e-06 -1.9902424e-05 3.5718697e-05 -1.9806072e-05 -13.799164 0 Loop time of 5.41671 on 1 procs for 354 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7990906249 -13.7991642783 -13.7991642783 Force two-norm initial, final = 0.0408279 1.76481e-07 Force max component initial, final = 0.0375194 1.15553e-07 Final line search alpha, max atom move = 0.5 5.77767e-08 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2888 | 5.2888 | 5.2888 | 0.0 | 97.64 Neigh | 0.018795 | 0.018795 | 0.018795 | 0.0 | 0.35 Comm | 0.030123 | 0.030123 | 0.030123 | 0.0 | 0.56 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.00 Modify | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.01 Other | | 0.07852 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137233 ave 137233 max 137233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137233 Ave neighs/atom = 1183.04 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 : 1755892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755892 -13.797747 -13.797747 2.2728891 -1.3265697 1.8774438 6.2677933 -13.797747 0 1755900 -13.797763 -13.797763 -0.22306202 -0.26494972 -0.32311191 -0.081124432 -13.797763 0 1756000 -13.797769 -13.797769 0.18396225 0.049045767 -0.089199728 0.59204071 -13.797769 0 1756100 -13.797769 -13.797769 0.02520281 -0.03602271 0.071752495 0.039878644 -13.797769 0 1756200 -13.797769 -13.797769 0.0046275162 0.003739998 0.011909686 -0.0017671358 -13.797769 0 1756300 -13.797769 -13.797769 0.0027666455 0.00069237002 0.0062928476 0.0013147187 -13.797769 0 1756400 -13.797769 -13.797769 -0.0034798791 -0.0013584163 -0.0072626744 -0.0018185465 -13.797769 0 1756500 -13.797769 -13.797769 0.0021450999 0.0011999497 0.0040719803 0.0011633697 -13.797769 0 1756600 -13.797769 -13.797769 0.0012153909 0.0011160707 0.00065053719 0.0018795648 -13.797769 0 1756700 -13.797769 -13.797769 0.00015213584 0.00022287178 0.00012021594 0.0001133198 -13.797769 0 1756800 -13.797769 -13.797769 0.00027448565 0.00022725637 0.00052147062 7.4729965e-05 -13.797769 0 1756900 -13.797769 -13.797769 1.1715422e-06 3.005825e-06 8.8491299e-07 -3.761115e-07 -13.797769 0 1756954 -13.797769 -13.797769 1.0796588e-10 -7.2796261e-08 -7.8941857e-09 8.1014344e-08 -13.797769 0 Loop time of 16.2062 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7977474947 -13.7977692814 -13.7977692814 Force two-norm initial, final = 0.0219992 1.49407e-09 Force max component initial, final = 0.0202773 2.72092e-10 Final line search alpha, max atom move = 0.5 1.36046e-10 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.867 | 15.867 | 15.867 | 0.0 | 97.91 Neigh | 0.014975 | 0.014975 | 0.014975 | 0.0 | 0.09 Comm | 0.088225 | 0.088225 | 0.088225 | 0.0 | 0.54 Output | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.00 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.01 Other | | 0.2347 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137265 ave 137265 max 137265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137265 Ave neighs/atom = 1183.32 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 : 1756954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756954 -13.797579 -13.797579 0.32775511 -0.16802301 0.27705568 0.87423265 -13.797579 0 1757000 -13.797579 -13.797579 -0.0027469134 -0.011689042 -0.0033426418 0.0067909438 -13.797579 0 1757100 -13.797579 -13.797579 -5.4244135e-05 -0.00039965715 -0.00010448513 0.00034140988 -13.797579 0 1757170 -13.797579 -13.797579 0.0013902631 0.001876805 0.0014404408 0.00085354361 -13.797579 0 Loop time of 3.30005 on 1 procs for 216 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.797578556 -13.797578973 -13.797578973 Force two-norm initial, final = 0.00307061 8.15519e-06 Force max component initial, final = 0.00282849 6.0723e-06 Final line search alpha, max atom move = 1 6.0723e-06 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.234 | 3.234 | 3.234 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017829 | 0.017829 | 0.017829 | 0.0 | 0.54 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Other | | 0.04792 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137271 ave 137271 max 137271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137271 Ave neighs/atom = 1183.37 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1757170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757170 -13.798586 -13.798586 -1.5850369 0.94795294 -1.2840075 -4.4190562 -13.798586 0 1757200 -13.798597 -13.798597 -0.032920043 -0.10605868 0.060257673 -0.052959123 -13.798597 0 1757300 -13.798597 -13.798597 -0.018964412 -0.035357957 0.039782057 -0.061317337 -13.798597 0 1757400 -13.798597 -13.798597 -0.020604097 0.0033988082 -0.031949886 -0.033261213 -13.798597 0 1757500 -13.798597 -13.798597 -0.0022976069 0.0040510751 -0.012922014 0.0019781184 -13.798597 0 1757600 -13.798597 -13.798597 0.00013370687 -0.00086071675 0.00087120662 0.00039063075 -13.798597 0 1757700 -13.798597 -13.798597 -1.6045636e-05 1.4465319e-05 -3.623656e-05 -2.6365667e-05 -13.798597 0 1757800 -13.798597 -13.798597 1.41424e-06 9.1422754e-08 9.5686368e-07 3.1944334e-06 -13.798597 0 1757900 -13.798597 -13.798597 1.5962821e-07 2.5167869e-07 6.1372872e-08 1.6583306e-07 -13.798597 0 1758000 -13.798597 -13.798597 1.2735898e-08 -5.442077e-08 5.9243708e-08 3.3384755e-08 -13.798597 0 1758100 -13.798597 -13.798597 -3.7807916e-09 4.0590062e-09 -1.4813012e-08 -5.8836881e-10 -13.798597 0 1758200 -13.798597 -13.798597 -6.8479239e-10 -2.0013011e-09 4.3023134e-10 -4.8330736e-10 -13.798597 0 1758222 -13.798597 -13.798597 -1.7044359e-10 -4.0405582e-10 -2.3891989e-10 1.3164494e-10 -13.798597 0 Loop time of 16.0373 on 1 procs for 1052 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7985857884 -13.7985970895 -13.7985970895 Force two-norm initial, final = 0.0154865 1.72724e-12 Force max component initial, final = 0.0142976 1.30721e-12 Final line search alpha, max atom move = 1 1.30721e-12 Iterations, force evaluations = 1052 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.713 | 15.713 | 15.713 | 0.0 | 97.98 Neigh | 0.003829 | 0.003829 | 0.003829 | 0.0 | 0.02 Comm | 0.086466 | 0.086466 | 0.086466 | 0.0 | 0.54 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 0.01 Other | | 0.2325 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137247 ave 137247 max 137247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137247 Ave neighs/atom = 1183.16 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758222 -13.800747 -13.800747 -3.3648205 2.1570612 -2.803281 -9.4482418 -13.800747 0 1758300 -13.800799 -13.800799 -0.1057569 0.26204783 -0.17412198 -0.40519655 -13.800799 0 1758400 -13.8008 -13.8008 0.14886254 0.26686797 0.072624456 0.10709521 -13.8008 0 1758500 -13.8008 -13.8008 -0.029070834 -0.0046046144 -0.029276376 -0.05333151 -13.8008 0 1758600 -13.8008 -13.8008 -0.0060527103 -0.0080864897 -0.019508152 0.0094365103 -13.8008 0 1758700 -13.8008 -13.8008 0.0025226509 0.00090584701 0.0027077037 0.003954402 -13.8008 0 1758705 -13.8008 -13.8008 -0.0014264329 -0.00048635911 -0.00049722992 -0.0032957095 -13.8008 0 Loop time of 7.35249 on 1 procs for 483 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8007474662 -13.8007998615 -13.8007998615 Force two-norm initial, final = 0.0332454 1.10231e-05 Force max component initial, final = 0.0305675 1.06626e-05 Final line search alpha, max atom move = 1 1.06626e-05 Iterations, force evaluations = 483 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1915 | 7.1915 | 7.1915 | 0.0 | 97.81 Neigh | 0.015221 | 0.015221 | 0.015221 | 0.0 | 0.21 Comm | 0.039653 | 0.039653 | 0.039653 | 0.0 | 0.54 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.01 Other | | 0.1055 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137303 ave 137303 max 137303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137303 Ave neighs/atom = 1183.65 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 : 1758705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758705 -13.804004 -13.804004 -5.0125885 3.271368 -4.3087202 -14.000413 -13.804004 0 1758800 -13.80412 -13.80412 -0.008164386 0.033534205 -0.027031609 -0.030995754 -13.80412 0 1758900 -13.804121 -13.804121 0.0019281487 0.017519933 0.0041838332 -0.015919321 -13.804121 0 1759000 -13.804121 -13.804121 0.00058880226 5.8593979e-05 0.00071581137 0.00099200143 -13.804121 0 1759060 -13.804121 -13.804121 -1.586449e-08 -3.3530282e-07 5.489914e-07 -2.6128205e-07 -13.804121 0 Loop time of 5.43 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8040035132 -13.8041207891 -13.8041207891 Force two-norm initial, final = 0.049454 3.82755e-08 Force max component initial, final = 0.0452897 8.18352e-09 Final line search alpha, max atom move = 0.5 4.09176e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2871 | 5.2871 | 5.2871 | 0.0 | 97.37 Neigh | 0.034025 | 0.034025 | 0.034025 | 0.0 | 0.63 Comm | 0.030555 | 0.030555 | 0.030555 | 0.0 | 0.56 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.00 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.01 Other | | 0.07788 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137207 ave 137207 max 137207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137207 Ave neighs/atom = 1182.82 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 : 1759060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759060 -13.808223 -13.808223 -6.4759856 4.255298 -5.7837851 -17.89947 -13.808223 0 1759100 -13.808408 -13.808408 -2.4208965 -1.5086619 -3.7385236 -2.0155039 -13.808408 0 1759200 -13.808416 -13.808416 -0.15782989 -0.38530989 -0.17234579 0.084166014 -13.808416 0 1759300 -13.808416 -13.808416 0.090182171 0.083876582 0.18812136 -0.0014514282 -13.808416 0 1759400 -13.808417 -13.808417 0.031516775 0.051378916 -0.033037609 0.07620902 -13.808417 0 1759500 -13.808417 -13.808417 0.0036708421 0.0044828748 0.0038222401 0.0027074114 -13.808417 0 1759600 -13.808417 -13.808417 3.5110693e-05 2.0962623e-05 4.8422239e-05 3.5947217e-05 -13.808417 0 1759700 -13.808417 -13.808417 2.0960191e-06 1.9058966e-06 1.5169144e-06 2.8652463e-06 -13.808417 0 1759800 -13.808417 -13.808417 4.1566496e-09 -2.2168443e-08 -1.6914268e-08 5.1552659e-08 -13.808417 0 1759865 -13.808417 -13.808417 9.6453449e-11 3.6053376e-10 1.6139088e-10 -2.325643e-10 -13.808417 0 Loop time of 12.2972 on 1 procs for 805 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8082225536 -13.8084165635 -13.8084165635 Force two-norm initial, final = 0.0635218 2.87211e-12 Force max component initial, final = 0.0578927 1.16573e-12 Final line search alpha, max atom move = 0.5 5.82866e-13 Iterations, force evaluations = 805 1607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.015 | 12.015 | 12.015 | 0.0 | 97.70 Neigh | 0.037809 | 0.037809 | 0.037809 | 0.0 | 0.31 Comm | 0.067149 | 0.067149 | 0.067149 | 0.0 | 0.55 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.01 Other | | 0.1764 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137271 ave 137271 max 137271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137271 Ave neighs/atom = 1183.37 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 : 1759865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759865 -13.813152 -13.813152 -7.3538631 5.4999021 -7.1773507 -20.384141 -13.813152 0 1759900 -13.813393 -13.813393 0.35895041 0.021216985 0.68448269 0.37115156 -13.813393 0 1760000 -13.813408 -13.813408 0.042795484 -0.058566784 0.1217884 0.065164838 -13.813408 0 1760100 -13.81341 -13.81341 0.010875199 0.0097635296 0.0067120195 0.016150047 -13.81341 0 1760200 -13.81341 -13.81341 0.01221049 0.016493302 0.0039476642 0.016190502 -13.81341 0 1760300 -13.81341 -13.81341 0.0088914402 0.0064414028 0.014236768 0.0059961503 -13.81341 0 1760400 -13.81341 -13.81341 0.0016316181 0.0053826821 -0.0016088218 0.001120994 -13.81341 0 1760500 -13.81341 -13.81341 -0.00026120701 0.00012518446 -0.00035708852 -0.00055171698 -13.81341 0 1760600 -13.81341 -13.81341 8.2336686e-05 0.00031262686 -0.00016498689 9.9370086e-05 -13.81341 0 1760700 -13.81341 -13.81341 7.6793205e-06 8.8119104e-05 -5.5808873e-05 -9.2722689e-06 -13.81341 0 1760800 -13.81341 -13.81341 -2.06653e-06 -1.665477e-06 -2.1230482e-06 -2.4110649e-06 -13.81341 0 1760900 -13.81341 -13.81341 1.6934473e-07 3.1085623e-07 2.641368e-08 1.7076428e-07 -13.81341 0 1761000 -13.81341 -13.81341 4.9271602e-09 3.3921751e-09 1.2815468e-08 -1.4261621e-09 -13.81341 0 1761006 -13.81341 -13.81341 5.7351075e-09 3.4470409e-08 -9.2896675e-09 -7.9754188e-09 -13.81341 0 Loop time of 17.4072 on 1 procs for 1141 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8131515767 -13.8134104398 -13.8134104398 Force two-norm initial, final = 0.0734202 2.01231e-10 Force max component initial, final = 0.0659143 1.11423e-10 Final line search alpha, max atom move = 1 1.11423e-10 Iterations, force evaluations = 1141 2279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.003 | 17.003 | 17.003 | 0.0 | 97.68 Neigh | 0.056554 | 0.056554 | 0.056554 | 0.0 | 0.32 Comm | 0.0952 | 0.0952 | 0.0952 | 0.0 | 0.55 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 0.01 Other | | 0.2512 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137359 ave 137359 max 137359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137359 Ave neighs/atom = 1184.13 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761006 -13.818329 -13.818329 -7.5640943 6.7289886 -8.437218 -20.984053 -13.818329 0 1761100 -13.818598 -13.818598 -0.074487878 -0.19553151 1.1921871 -1.2201193 -13.818598 0 1761200 -13.818607 -13.818607 0.34706228 0.60647978 -0.055531571 0.49023862 -13.818607 0 1761300 -13.818608 -13.818608 0.11532162 0.18917559 -0.12292332 0.27971259 -13.818608 0 1761400 -13.818609 -13.818609 -0.048986807 -0.023251089 0.023655562 -0.14736489 -13.818609 0 1761500 -13.818609 -13.818609 -0.022260554 -0.022609946 -0.0086429177 -0.035528799 -13.818609 0 1761600 -13.818609 -13.818609 -0.014491558 -0.010239113 -0.023216353 -0.010019208 -13.818609 0 1761700 -13.818609 -13.818609 -0.004287954 -0.0045167356 -0.0041438172 -0.0042033093 -13.818609 0 1761800 -13.818609 -13.818609 0.0031516458 0.0086391462 0.00064075042 0.00017504091 -13.818609 0 1761900 -13.818609 -13.818609 0.00028974482 0.000189206 0.00027778102 0.00040224744 -13.818609 0 1762000 -13.818609 -13.818609 0.0001453047 0.00031021701 0.00039331502 -0.00026761792 -13.818609 0 1762063 -13.818609 -13.818609 3.6225192e-08 -3.4762168e-06 5.0853443e-06 -1.500452e-06 -13.818609 0 Loop time of 16.1856 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8183294889 -13.8186091666 -13.8186091666 Force two-norm initial, final = 0.0776159 1.52619e-07 Force max component initial, final = 0.0678372 3.2946e-08 Final line search alpha, max atom move = 0.5 1.6473e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.816 | 15.816 | 15.816 | 0.0 | 97.72 Neigh | 0.045539 | 0.045539 | 0.045539 | 0.0 | 0.28 Comm | 0.088659 | 0.088659 | 0.088659 | 0.0 | 0.55 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.01 Other | | 0.2341 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137575 ave 137575 max 137575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137575 Ave neighs/atom = 1185.99 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 : 1762063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762063 -13.822994 -13.822994 -6.7006969 7.9525791 -9.4552393 -18.59943 -13.822994 0 1762100 -13.823202 -13.823202 1.7969144 2.7836317 2.5837217 0.023389809 -13.823202 0 1762200 -13.823215 -13.823215 0.42174558 0.16572221 0.59545132 0.50406321 -13.823215 0 1762300 -13.823216 -13.823216 -0.064380045 -0.07196041 -0.090224545 -0.030955179 -13.823216 0 1762400 -13.823217 -13.823217 0.092079769 0.16470067 0.079244603 0.032294039 -13.823217 0 1762500 -13.823217 -13.823217 0.0076485225 0.019688984 0.0067372144 -0.0034806309 -13.823217 0 1762600 -13.823217 -13.823217 -0.00039323876 -0.00089053798 0.00068341761 -0.00097259592 -13.823217 0 1762700 -13.823217 -13.823217 -2.9870976e-05 -2.6870237e-05 -5.3138433e-05 -9.604258e-06 -13.823217 0 1762769 -13.823217 -13.823217 6.4624159e-11 1.0951031e-07 -6.0754327e-08 -4.8562113e-08 -13.823217 0 Loop time of 10.8071 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8229937946 -13.8232168381 -13.8232168381 Force two-norm initial, final = 0.0732873 4.16088e-09 Force max component initial, final = 0.060113 1.09592e-09 Final line search alpha, max atom move = 0.5 5.4796e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.553 | 10.553 | 10.553 | 0.0 | 97.65 Neigh | 0.037317 | 0.037317 | 0.037317 | 0.0 | 0.35 Comm | 0.059622 | 0.059622 | 0.059622 | 0.0 | 0.55 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.01 Other | | 0.1561 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137511 ave 137511 max 137511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137511 Ave neighs/atom = 1185.44 Neighbor list builds = 19 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 : 1762769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762769 -13.826027 -13.826027 -4.2322131 9.1693815 -9.9244981 -11.941523 -13.826027 0 1762800 -13.82611 -13.82611 1.3012089 1.3226969 0.85457516 1.7263546 -13.82611 0 1762900 -13.826122 -13.826122 -0.096309355 -0.38171568 0.7900771 -0.69728948 -13.826122 0 1763000 -13.826123 -13.826123 0.0039114122 0.020661409 0.12116825 -0.13009542 -13.826123 0 1763100 -13.826123 -13.826123 0.039917039 -0.00731424 0.025224479 0.10184088 -13.826123 0 1763200 -13.826123 -13.826123 -0.0084808289 -0.013175349 -0.0026608445 -0.0096062928 -13.826123 0 1763300 -13.826123 -13.826123 -0.0011094807 -0.0062805571 0.00082603894 0.0021260762 -13.826123 0 1763400 -13.826123 -13.826123 0.00047381722 0.000481392 0.00062948548 0.00031057418 -13.826123 0 1763488 -13.826123 -13.826123 -1.4577097e-09 -1.6974171e-06 1.7872164e-06 -9.4172376e-08 -13.826123 0 Loop time of 11.0288 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8260271007 -13.8261229913 -13.8261229913 Force two-norm initial, final = 0.0588471 1.80594e-08 Force max component initial, final = 0.0385864 5.77537e-09 Final line search alpha, max atom move = 0.5 2.88769e-09 Iterations, force evaluations = 719 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.762 | 10.762 | 10.762 | 0.0 | 97.58 Neigh | 0.045532 | 0.045532 | 0.045532 | 0.0 | 0.41 Comm | 0.061049 | 0.061049 | 0.061049 | 0.0 | 0.55 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.01 Other | | 0.159 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137485 ave 137485 max 137485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137485 Ave neighs/atom = 1185.22 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 : 1763488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763488 -13.826121 -13.826121 0.075026365 10.015579 -9.5697345 -0.22076511 -13.826121 0 1763500 -13.826128 -13.826128 0.021893639 -0.002838846 -0.023292363 0.091812127 -13.826128 0 1763600 -13.826128 -13.826128 0.00011576016 8.7409963e-05 4.1458679e-05 0.00021841183 -13.826128 0 1763700 -13.826128 -13.826128 6.0399768e-06 8.3502275e-06 -5.5954585e-06 1.5365161e-05 -13.826128 0 1763800 -13.826128 -13.826128 -9.3061812e-08 -1.0675445e-07 -5.5564407e-07 3.8321309e-07 -13.826128 0 1763900 -13.826128 -13.826128 5.3023662e-09 7.1583188e-09 5.7885243e-09 2.9602556e-09 -13.826128 0 1764000 -13.826128 -13.826128 -2.1221566e-11 -6.2779169e-11 -7.7020554e-11 7.6135025e-11 -13.826128 0 1764020 -13.826128 -13.826128 -7.0837249e-10 -1.4089345e-09 -4.0567359e-10 -3.1050939e-10 -13.826128 0 Loop time of 8.12185 on 1 procs for 532 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8261211748 -13.8261283189 -13.8261283189 Force two-norm initial, final = 0.0447612 4.846e-12 Force max component initial, final = 0.0323588 4.55102e-12 Final line search alpha, max atom move = 1 4.55102e-12 Iterations, force evaluations = 532 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9605 | 7.9605 | 7.9605 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043425 | 0.043425 | 0.043425 | 0.0 | 0.53 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.01 Other | | 0.1172 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137517 ave 137517 max 137517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137517 Ave neighs/atom = 1185.49 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1764020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764020 -13.822324 -13.822324 5.8170736 10.12435 -8.3411962 15.668067 -13.822324 0 1764100 -13.822469 -13.822469 -0.017996405 -0.19769344 0.24631152 -0.1026073 -13.822469 0 1764200 -13.82247 -13.82247 -0.23392782 -0.21263655 -0.26502767 -0.22411923 -13.82247 0 1764300 -13.822471 -13.822471 -0.017933061 -0.01315617 -0.027001795 -0.013641218 -13.822471 0 1764400 -13.822471 -13.822471 -0.00038885803 0.003148979 0.0014787109 -0.005794264 -13.822471 0 1764500 -13.822471 -13.822471 -0.011230003 -0.01380092 -0.0060544852 -0.013834605 -13.822471 0 1764600 -13.822471 -13.822471 -0.001124818 -0.0019472709 0.00068884861 -0.0021160318 -13.822471 0 1764700 -13.822471 -13.822471 -0.00010506435 0.00013228142 -0.00027710616 -0.00017036829 -13.822471 0 1764726 -13.822471 -13.822471 -1.8156315e-06 -9.1826273e-07 -3.9903278e-06 -5.3830399e-07 -13.822471 0 Loop time of 10.7681 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8223242176 -13.8224705911 -13.8224705911 Force two-norm initial, final = 0.0669104 3.38972e-07 Force max component initial, final = 0.0506212 7.13846e-08 Final line search alpha, max atom move = 0.5 3.56923e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.529 | 10.529 | 10.529 | 0.0 | 97.78 Neigh | 0.026192 | 0.026192 | 0.026192 | 0.0 | 0.24 Comm | 0.058267 | 0.058267 | 0.058267 | 0.0 | 0.54 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.01 Other | | 0.1536 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137478 ave 137478 max 137478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137478 Ave neighs/atom = 1185.16 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 : 1764726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764726 -13.814738 -13.814738 11.75383 9.0910003 -6.3865766 32.557067 -13.814738 0 1764800 -13.815305 -13.815305 -0.1468309 0.03122357 -0.29541843 -0.17629783 -13.815305 0 1764900 -13.815314 -13.815314 0.045440253 -0.0059712608 0.012975666 0.12931635 -13.815314 0 1765000 -13.815314 -13.815314 0.045720829 0.089150578 0.070164468 -0.022152558 -13.815314 0 1765100 -13.815315 -13.815315 0.065985329 0.05413277 -0.0013143014 0.14513752 -13.815315 0 1765200 -13.815315 -13.815315 0.0026699859 0.001695165 0.0074173835 -0.0011025908 -13.815315 0 1765300 -13.815315 -13.815315 0.0003422305 0.00047969696 -0.0001116296 0.00065862414 -13.815315 0 1765400 -13.815315 -13.815315 0.00017223834 1.0036126e-05 0.00047933652 2.7342358e-05 -13.815315 0 1765432 -13.815315 -13.815315 -5.5929749e-09 3.5056865e-07 1.8583068e-09 -3.6920588e-07 -13.815315 0 Loop time of 10.7892 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8147383363 -13.8153147544 -13.8153147544 Force two-norm initial, final = 0.113408 2.82886e-08 Force max component initial, final = 0.105205 6.53438e-09 Final line search alpha, max atom move = 0.5 3.26719e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.519 | 10.519 | 10.519 | 0.0 | 97.50 Neigh | 0.055979 | 0.055979 | 0.055979 | 0.0 | 0.52 Comm | 0.059839 | 0.059839 | 0.059839 | 0.0 | 0.55 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.00 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.01 Other | | 0.1533 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137390 ave 137390 max 137390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137390 Ave neighs/atom = 1184.4 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 : 1765432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765432 -13.804586 -13.804586 16.364638 7.1155526 -4.2846106 46.262972 -13.804586 0 1765500 -13.805646 -13.805646 -1.5862598 -0.87013721 -3.0740746 -0.81456751 -13.805646 0 1765600 -13.805679 -13.805679 0.0026471064 -0.0039789502 0.0059508667 0.0059694029 -13.805679 0 1765700 -13.80568 -13.80568 -0.0017681724 0.00019184356 0.0067663559 -0.012262717 -13.80568 0 1765800 -13.80568 -13.80568 -0.00024378548 -0.011984907 0.019235015 -0.0079814638 -13.80568 0 1765900 -13.80568 -13.80568 9.1615604e-05 0.0020497933 0.0021791782 -0.0039541247 -13.80568 0 1766000 -13.80568 -13.80568 -0.00041121786 -0.00076700852 -0.00083305014 0.00036640508 -13.80568 0 1766100 -13.80568 -13.80568 6.396749e-05 8.6265232e-05 9.4235617e-05 1.140162e-05 -13.80568 0 1766136 -13.80568 -13.80568 -1.9022412e-05 -2.7069376e-05 -2.8015458e-05 -1.9824014e-06 -13.80568 0 Loop time of 10.7805 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8045864092 -13.805679804 -13.805679804 Force two-norm initial, final = 0.155186 1.87026e-07 Force max component initial, final = 0.149545 9.06086e-08 Final line search alpha, max atom move = 0.5 4.53043e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.479 | 10.479 | 10.479 | 0.0 | 97.20 Neigh | 0.085976 | 0.085976 | 0.085976 | 0.0 | 0.80 Comm | 0.061512 | 0.061512 | 0.061512 | 0.0 | 0.57 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.00 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.01 Other | | 0.1533 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137246 ave 137246 max 137246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137246 Ave neighs/atom = 1183.16 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 : 1766136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766136 -13.79343 -13.79343 18.783276 4.5565106 -2.5662173 54.359536 -13.79343 0 1766200 -13.794821 -13.794821 1.9810676 5.4920851 -3.6844188 4.1355365 -13.794821 0 1766300 -13.794868 -13.794868 -0.24699306 -0.52910596 0.028293576 -0.24016681 -13.794868 0 1766400 -13.794868 -13.794868 -0.0022028845 -0.020336957 -0.018979413 0.032707717 -13.794868 0 1766500 -13.794869 -13.794869 0.011041424 0.03085153 0.074724895 -0.072452155 -13.794869 0 1766600 -13.794869 -13.794869 0.00097626115 0.0012471587 0.00093991428 0.00074171049 -13.794869 0 1766700 -13.794869 -13.794869 7.8740835e-05 0.00091786059 -0.00034897174 -0.00033266635 -13.794869 0 1766800 -13.794869 -13.794869 5.0752591e-05 6.8624749e-05 1.587489e-05 6.7758134e-05 -13.794869 0 1766868 -13.794869 -13.794869 -3.1736051e-05 9.5882463e-07 -6.2367164e-05 -3.3799813e-05 -13.794869 0 Loop time of 11.1958 on 1 procs for 732 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7934298134 -13.7948685852 -13.7948685852 Force two-norm initial, final = 0.180364 2.62109e-07 Force max component initial, final = 0.175802 2.01812e-07 Final line search alpha, max atom move = 0.5 1.00906e-07 Iterations, force evaluations = 732 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.886 | 10.886 | 10.886 | 0.0 | 97.23 Neigh | 0.085986 | 0.085986 | 0.085986 | 0.0 | 0.77 Comm | 0.063738 | 0.063738 | 0.063738 | 0.0 | 0.57 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.01 Other | | 0.1595 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137110 ave 137110 max 137110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137110 Ave neighs/atom = 1181.98 Neighbor list builds = 46 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 : 1766868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766868 -13.782443 -13.782443 19.235474 2.1905925 -1.3266582 56.842486 -13.782443 0 1766900 -13.783848 -13.783848 0.56139996 -0.15096105 0.85318259 0.98197835 -13.783848 0 1767000 -13.783956 -13.783956 0.34464678 0.30504824 1.035407 -0.3065149 -13.783956 0 1767100 -13.783964 -13.783964 0.17191402 -0.23839677 0.40341552 0.3507233 -13.783964 0 1767200 -13.783966 -13.783966 0.060825666 -0.043936128 0.011701212 0.21471191 -13.783966 0 1767300 -13.783967 -13.783967 0.078228323 0.071753245 0.11970877 0.043222957 -13.783967 0 1767400 -13.783967 -13.783967 -0.010743557 -0.013442582 -0.03409365 0.015305561 -13.783967 0 1767500 -13.783967 -13.783967 -0.0054153803 -0.0030017982 0.0093797061 -0.022624049 -13.783967 0 1767600 -13.783967 -13.783967 -0.00490086 -0.0029382255 -0.003081716 -0.0086826385 -13.783967 0 1767700 -13.783967 -13.783967 0.00094369679 0.0016515624 0.0018508104 -0.00067128241 -13.783967 0 1767800 -13.783967 -13.783967 0.00021454053 5.3440639e-05 -0.00013833573 0.0007285167 -13.783967 0 1767900 -13.783967 -13.783967 -0.00046675469 -0.00045671562 -0.000562907 -0.00038064145 -13.783967 0 1768000 -13.783967 -13.783967 7.2084612e-07 -3.4002898e-06 3.1685351e-06 2.3942931e-06 -13.783967 0 1768025 -13.783967 -13.783967 4.05707e-06 6.417964e-07 8.6917983e-06 2.8376152e-06 -13.783967 0 Loop time of 17.7128 on 1 procs for 1157 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7824432429 -13.7839674132 -13.7839674132 Force two-norm initial, final = 0.187937 3.49677e-08 Force max component initial, final = 0.183936 2.81415e-08 Final line search alpha, max atom move = 0.5 1.40707e-08 Iterations, force evaluations = 1157 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.282 | 17.282 | 17.282 | 0.0 | 97.57 Neigh | 0.07528 | 0.07528 | 0.07528 | 0.0 | 0.43 Comm | 0.099278 | 0.099278 | 0.099278 | 0.0 | 0.56 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 0.01 Other | | 0.2551 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137086 ave 137086 max 137086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137086 Ave neighs/atom = 1181.78 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 : 1768025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768025 -13.772272 -13.772272 18.323411 0.28581921 -0.54466632 55.22908 -13.772272 0 1768100 -13.773662 -13.773662 -0.27636788 -0.43908076 0.042616047 -0.43263894 -13.773662 0 1768200 -13.773682 -13.773682 0.27190286 0.45956771 0.12128402 0.23485683 -13.773682 0 1768300 -13.773683 -13.773683 -0.031166622 -0.1150204 0.082674816 -0.061154277 -13.773683 0 1768400 -13.773683 -13.773683 0.012983549 -0.016510729 0.017000725 0.038460651 -13.773683 0 1768500 -13.773683 -13.773683 0.0040623795 -0.018192261 0.0093942618 0.020985138 -13.773683 0 1768600 -13.773683 -13.773683 -0.0021298833 -0.015891091 0.0070590269 0.0024424138 -13.773683 0 1768700 -13.773683 -13.773683 0.00064236498 -0.0057987393 0.0037172274 0.0040086068 -13.773683 0 1768800 -13.773683 -13.773683 -0.0047867482 -0.010621652 -0.00016487452 -0.0035737179 -13.773683 0 1768900 -13.773683 -13.773683 0.00076022129 0.0012603655 0.004792596 -0.0037722977 -13.773683 0 1769000 -13.773683 -13.773683 0.00034958796 0.00069168705 -5.1584288e-05 0.0004086611 -13.773683 0 1769032 -13.773683 -13.773683 -0.0005065023 -0.00063810452 -0.00034315379 -0.00053824858 -13.773683 0 Loop time of 15.389 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 = -13.7722715786 -13.7736832671 -13.7736832671 Force two-norm initial, final = 0.182421 3.03751e-06 Force max component initial, final = 0.178823 2.06756e-06 Final line search alpha, max atom move = 1 2.06756e-06 Iterations, force evaluations = 1007 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.008 | 15.008 | 15.008 | 0.0 | 97.52 Neigh | 0.071575 | 0.071575 | 0.071575 | 0.0 | 0.47 Comm | 0.086793 | 0.086793 | 0.086793 | 0.0 | 0.56 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.01 Other | | 0.2218 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137064 ave 137064 max 137064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137064 Ave neighs/atom = 1181.59 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 : 1769032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769032 -13.7632 -13.7632 16.653687 -0.99606383 -0.062324677 51.01945 -13.7632 0 1769100 -13.764351 -13.764351 -1.7211043 -5.646121 1.4346603 -0.95185225 -13.764351 0 1769200 -13.764396 -13.764396 -0.028431427 0.0070853802 -0.061329637 -0.031050026 -13.764396 0 1769300 -13.764396 -13.764396 -0.086609739 -0.048847134 -0.14302075 -0.067961331 -13.764396 0 1769400 -13.764396 -13.764396 -0.033431714 -0.078311386 0.0023863712 -0.024370127 -13.764396 0 1769500 -13.764396 -13.764396 0.0035456334 0.011730713 0.0025474232 -0.0036412356 -13.764396 0 1769600 -13.764396 -13.764396 -0.0073906581 -0.0077390791 -0.0078199469 -0.0066129484 -13.764396 0 1769700 -13.764396 -13.764396 0.0017105004 -0.00017274463 0.0037959368 0.001508309 -13.764396 0 1769800 -13.764396 -13.764396 -0.00016382851 -0.00031144002 -0.00011459311 -6.5452391e-05 -13.764396 0 1769900 -13.764396 -13.764396 0.00022458513 7.4789837e-06 0.00068474859 -1.8472192e-05 -13.764396 0 1770000 -13.764396 -13.764396 -5.7392578e-05 -9.7392641e-05 -2.8378364e-05 -4.640673e-05 -13.764396 0 1770100 -13.764396 -13.764396 1.4999447e-05 1.7345429e-05 2.0084956e-05 7.5679571e-06 -13.764396 0 1770109 -13.764396 -13.764396 -3.9411207e-08 -6.8021092e-08 -1.1840644e-07 6.8193907e-08 -13.764396 0 Loop time of 16.4049 on 1 procs for 1077 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7631999216 -13.7643957559 -13.7643957559 Force two-norm initial, final = 0.168536 7.39519e-09 Force max component initial, final = 0.165293 1.59401e-09 Final line search alpha, max atom move = 0.5 7.97007e-10 Iterations, force evaluations = 1077 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.008 | 16.008 | 16.008 | 0.0 | 97.58 Neigh | 0.067697 | 0.067697 | 0.067697 | 0.0 | 0.41 Comm | 0.091964 | 0.091964 | 0.091964 | 0.0 | 0.56 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.01 Other | | 0.2356 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136989 ave 136989 max 136989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136989 Ave neighs/atom = 1180.94 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 : 1770109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770109 -13.755319 -13.755319 14.588026 -1.8144141 0.15524554 45.423246 -13.755319 0 1770200 -13.756265 -13.756265 -0.15148348 0.37259421 -0.53650404 -0.29054061 -13.756265 0 1770300 -13.756266 -13.756266 -0.13196816 -0.22182276 -0.037522521 -0.13655921 -13.756266 0 1770400 -13.756267 -13.756267 -0.081166251 -0.050424393 -0.016940688 -0.17613367 -13.756267 0 1770500 -13.756267 -13.756267 0.01449513 -0.04442377 0.033747757 0.054161404 -13.756267 0 1770600 -13.756267 -13.756267 -0.0042966227 -0.0029747569 -0.006486949 -0.0034281621 -13.756267 0 1770700 -13.756267 -13.756267 0.0044388234 0.0028818138 0.0054225089 0.0050121474 -13.756267 0 1770800 -13.756267 -13.756267 -0.0006432312 -0.00063600057 -0.00050817769 -0.00078551536 -13.756267 0 1770815 -13.756267 -13.756267 -4.5065584e-06 -3.6166856e-06 -6.4059076e-06 -3.497082e-06 -13.756267 0 Loop time of 10.8023 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7553191835 -13.7562673607 -13.7562673607 Force two-norm initial, final = 0.150142 5.90252e-07 Force max component initial, final = 0.147246 1.43645e-07 Final line search alpha, max atom move = 0.5 7.18224e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.52 | 10.52 | 10.52 | 0.0 | 97.39 Neigh | 0.063663 | 0.063663 | 0.063663 | 0.0 | 0.59 Comm | 0.061858 | 0.061858 | 0.061858 | 0.0 | 0.57 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.00 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.01 Other | | 0.1557 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136829 ave 136829 max 136829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136829 Ave neighs/atom = 1179.56 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 : 1770815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770815 -13.748625 -13.748625 12.522433 -2.1129498 0.28112527 39.399124 -13.748625 0 1770900 -13.749332 -13.749332 0.010110325 0.096797674 -0.1457235 0.079256801 -13.749332 0 1771000 -13.749338 -13.749338 -0.054644481 0.014572539 -0.11960464 -0.058901339 -13.749338 0 1771100 -13.749338 -13.749338 -0.015748707 -0.042348217 0.012236361 -0.017134266 -13.749338 0 1771200 -13.749338 -13.749338 -0.0031175324 0.0095941833 -0.013085627 -0.0058611538 -13.749338 0 1771300 -13.749338 -13.749338 0.0016537097 0.0086813258 -0.0036129123 -0.00010728436 -13.749338 0 1771400 -13.749338 -13.749338 0.0011848887 0.0062041465 -0.002407953 -0.00024152743 -13.749338 0 1771500 -13.749338 -13.749338 0.00094786153 0.0018953584 0.00020765064 0.00074057552 -13.749338 0 1771600 -13.749338 -13.749338 -9.7403965e-05 -0.00023391552 -0.00021604906 0.00015775269 -13.749338 0 1771700 -13.749338 -13.749338 -2.9598501e-05 -3.8654618e-05 -3.6577663e-05 -1.3563223e-05 -13.749338 0 1771800 -13.749338 -13.749338 -6.0742815e-05 -2.8797999e-05 -2.61414e-05 -0.00012728905 -13.749338 0 1771845 -13.749338 -13.749338 -3.4688485e-05 -5.3698084e-05 -5.4047364e-05 3.6799945e-06 -13.749338 0 Loop time of 15.6414 on 1 procs for 1030 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7486253031 -13.7493381857 -13.7493381857 Force two-norm initial, final = 0.130301 2.47928e-07 Force max component initial, final = 0.127784 1.75366e-07 Final line search alpha, max atom move = 1 1.75366e-07 Iterations, force evaluations = 1030 2057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.282 | 15.282 | 15.282 | 0.0 | 97.70 Neigh | 0.048458 | 0.048458 | 0.048458 | 0.0 | 0.31 Comm | 0.085384 | 0.085384 | 0.085384 | 0.0 | 0.55 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.01 Other | | 0.2239 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136749 ave 136749 max 136749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136749 Ave neighs/atom = 1178.87 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 : 1771845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771845 -13.743079 -13.743079 10.371371 -2.1632872 0.28856642 32.988833 -13.743079 0 1771900 -13.74357 -13.74357 -0.18360929 0.4369686 -0.31617475 -0.67162172 -13.74357 0 1772000 -13.743584 -13.743584 0.013757941 0.14077959 -0.10072596 0.0012201921 -13.743584 0 1772100 -13.743584 -13.743584 0.011563114 0.028384547 -0.021652188 0.027956983 -13.743584 0 1772200 -13.743584 -13.743584 0.00028573631 0.00067537492 0.0008038257 -0.00062199168 -13.743584 0 1772300 -13.743584 -13.743584 0.00032012775 0.00037743318 0.00044421759 0.00013873249 -13.743584 0 1772400 -13.743584 -13.743584 8.2593965e-05 8.2170688e-05 0.0003134388 -0.00014782759 -13.743584 0 1772500 -13.743584 -13.743584 -9.0111702e-06 -1.3090061e-05 2.7920233e-05 -4.1863682e-05 -13.743584 0 1772536 -13.743584 -13.743584 4.6438562e-06 1.1083011e-05 4.3513116e-06 -1.5027537e-06 -13.743584 0 Loop time of 10.5248 on 1 procs for 691 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7430785603 -13.7435836957 -13.7435836957 Force two-norm initial, final = 0.109187 4.01131e-08 Force max component initial, final = 0.107043 3.59784e-08 Final line search alpha, max atom move = 1 3.59784e-08 Iterations, force evaluations = 691 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.267 | 10.267 | 10.267 | 0.0 | 97.55 Neigh | 0.048301 | 0.048301 | 0.048301 | 0.0 | 0.46 Comm | 0.058237 | 0.058237 | 0.058237 | 0.0 | 0.55 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.01 Other | | 0.1505 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136709 ave 136709 max 136709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136709 Ave neighs/atom = 1178.53 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 : 1772536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772536 -13.738617 -13.738617 8.2868431 -2.0384332 0.25596426 26.642998 -13.738617 0 1772600 -13.738946 -13.738946 -0.19472365 -0.28133301 0.026333132 -0.32917107 -13.738946 0 1772700 -13.738951 -13.738951 0.04317412 0.014032665 -0.021781184 0.13727088 -13.738951 0 1772800 -13.738951 -13.738951 -0.03795754 -0.049213206 -0.037644989 -0.027014424 -13.738951 0 1772900 -13.738952 -13.738952 0.0063060088 0.0033414408 0.0070545218 0.0085220638 -13.738952 0 1773000 -13.738952 -13.738952 0.0097476027 0.004561468 -0.0085270276 0.033208368 -13.738952 0 1773100 -13.738952 -13.738952 0.00020895336 -0.00020245888 0.00079042679 3.889218e-05 -13.738952 0 1773200 -13.738952 -13.738952 1.1791402e-05 1.0038691e-05 9.3677347e-06 1.5967779e-05 -13.738952 0 1773242 -13.738952 -13.738952 -1.3611671e-07 -1.0043035e-07 -1.5459059e-07 -1.5332919e-07 -13.738952 0 Loop time of 10.7186 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7386172455 -13.7389515752 -13.7389515752 Force two-norm initial, final = 0.0882612 2.7678e-08 Force max component initial, final = 0.0864866 5.98834e-09 Final line search alpha, max atom move = 0.5 2.99417e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.48 | 10.48 | 10.48 | 0.0 | 97.78 Neigh | 0.02606 | 0.02606 | 0.02606 | 0.0 | 0.24 Comm | 0.058176 | 0.058176 | 0.058176 | 0.0 | 0.54 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.01 Other | | 0.1534 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136805 ave 136805 max 136805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136805 Ave neighs/atom = 1179.35 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 : 1773242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773242 -13.735184 -13.735184 6.3500639 -1.6968504 0.20957807 20.537464 -13.735184 0 1773300 -13.73538 -13.73538 0.3352975 0.20467843 0.57770016 0.22351392 -13.73538 0 1773400 -13.735384 -13.735384 -0.10458314 -0.093349616 -0.13658241 -0.083817391 -13.735384 0 1773500 -13.735385 -13.735385 -0.020021043 -0.15046936 -0.034199904 0.12460614 -13.735385 0 1773600 -13.735385 -13.735385 0.04707381 0.062767581 0.099634768 -0.021180918 -13.735385 0 1773700 -13.735386 -13.735386 0.020168207 0.0095209922 0.020072685 0.030910943 -13.735386 0 1773800 -13.735386 -13.735386 0.012295357 0.018067624 0.0051669144 0.013651531 -13.735386 0 1773900 -13.735386 -13.735386 0.025548071 0.026944582 0.016267609 0.033432024 -13.735386 0 1773975 -13.735386 -13.735386 2.7718122e-05 0.00052677481 -0.00029562339 -0.00014799705 -13.735386 0 Loop time of 11.1427 on 1 procs for 733 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7351841934 -13.7353856432 -13.7353856432 Force two-norm initial, final = 0.0680717 3.14949e-06 Force max component initial, final = 0.0666891 1.71102e-06 Final line search alpha, max atom move = 0.5 8.55509e-07 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.895 | 10.895 | 10.895 | 0.0 | 97.77 Neigh | 0.026231 | 0.026231 | 0.026231 | 0.0 | 0.24 Comm | 0.060769 | 0.060769 | 0.060769 | 0.0 | 0.55 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.01 Other | | 0.1602 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136717 ave 136717 max 136717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136717 Ave neighs/atom = 1178.59 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 : 1773975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773975 -13.732732 -13.732732 4.474323 -1.3131645 0.11184964 14.624284 -13.732732 0 1774000 -13.732826 -13.732826 0.044083345 -0.095165438 0.20149767 0.025917805 -13.732826 0 1774100 -13.732835 -13.732835 0.0072342753 0.22804308 -0.061297653 -0.1450426 -13.732835 0 1774200 -13.732835 -13.732835 0.018502381 -0.13137178 -0.0073091389 0.19418806 -13.732835 0 1774300 -13.732836 -13.732836 -0.079715193 -0.1110675 -0.12610386 -0.0019742164 -13.732836 0 1774400 -13.732836 -13.732836 -0.046685028 -0.060245707 -0.10114347 0.021334094 -13.732836 0 1774500 -13.732836 -13.732836 -0.0032932817 0.023183863 -0.025490283 -0.0075734254 -13.732836 0 1774600 -13.732836 -13.732836 0.0028245847 0.0023440874 0.0036677037 0.0024619631 -13.732836 0 1774700 -13.732836 -13.732836 -0.00097663564 -0.00065158581 -0.0010690039 -0.0012093172 -13.732836 0 1774800 -13.732836 -13.732836 -6.3699905e-06 -5.003546e-05 4.0319453e-05 -9.3939645e-06 -13.732836 0 1774900 -13.732836 -13.732836 4.1332557e-08 8.0659117e-08 -9.6249104e-07 1.0058296e-06 -13.732836 0 1775000 -13.732836 -13.732836 3.2402906e-08 4.6833337e-07 -2.7246781e-07 -9.8656844e-08 -13.732836 0 1775100 -13.732836 -13.732836 -2.4302664e-09 4.0710243e-09 -8.5799676e-09 -2.7818559e-09 -13.732836 0 1775200 -13.732836 -13.732836 -3.5514083e-09 -3.8524552e-09 -2.7463653e-09 -4.0554043e-09 -13.732836 0 1775300 -13.732836 -13.732836 1.3920667e-09 2.548953e-09 3.3818562e-09 -1.7546092e-09 -13.732836 0 1775337 -13.732836 -13.732836 -9.2741873e-11 -1.4148824e-10 -2.6077315e-10 1.2403577e-10 -13.732836 0 Loop time of 20.4135 on 1 procs for 1362 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7327324527 -13.7328363044 -13.7328363044 Force two-norm initial, final = 0.0485051 1.12516e-12 Force max component initial, final = 0.0475001 8.47142e-13 Final line search alpha, max atom move = 1 8.47142e-13 Iterations, force evaluations = 1362 2719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.98 | 19.98 | 19.98 | 0.0 | 97.88 Neigh | 0.011351 | 0.011351 | 0.011351 | 0.0 | 0.06 Comm | 0.11038 | 0.11038 | 0.11038 | 0.0 | 0.54 Output | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.00 Modify | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 0.01 Other | | 0.3098 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136717 ave 136717 max 136717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136717 Ave neighs/atom = 1178.59 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1775337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775337 -13.731225 -13.731225 2.770819 -0.78224577 0.10623114 8.9884717 -13.731225 0 1775400 -13.731265 -13.731265 -0.094131929 0.013113204 -0.055294478 -0.24021451 -13.731265 0 1775500 -13.731265 -13.731265 -0.011168484 -0.010461953 -0.010103594 -0.012939905 -13.731265 0 1775600 -13.731265 -13.731265 -0.0032539065 -0.005040416 0.0054023219 -0.010123625 -13.731265 0 1775692 -13.731265 -13.731265 -1.1403085e-06 2.56584e-06 -4.4925938e-06 -1.4941717e-06 -13.731265 0 Loop time of 5.24246 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7312254691 -13.7312652 -13.7312652 Force two-norm initial, final = 0.0298053 1.17808e-06 Force max component initial, final = 0.0292003 3.08062e-07 Final line search alpha, max atom move = 0.5 1.54031e-07 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1213 | 5.1213 | 5.1213 | 0.0 | 97.69 Neigh | 0.011127 | 0.011127 | 0.011127 | 0.0 | 0.21 Comm | 0.028629 | 0.028629 | 0.028629 | 0.0 | 0.55 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.00 Modify | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.01 Other | | 0.08091 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136629 ave 136629 max 136629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136629 Ave neighs/atom = 1177.84 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1775692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775692 -13.730641 -13.730641 1.0761731 -0.2984958 0.02785107 3.4991642 -13.730641 0 1775700 -13.730645 -13.730645 0.2319979 0.21904001 0.17508889 0.30186479 -13.730645 0 1775800 -13.730647 -13.730647 -0.0056768372 -0.015091595 0.019709929 -0.021648846 -13.730647 0 1775900 -13.730647 -13.730647 0.0033803428 0.00060989571 0.01040387 -0.00087273713 -13.730647 0 1776000 -13.730647 -13.730647 0.010756359 0.023341471 0.0059882266 0.0029393811 -13.730647 0 1776100 -13.730647 -13.730647 -2.4962543e-05 0.00018761694 -0.00017822302 -8.4281541e-05 -13.730647 0 1776200 -13.730647 -13.730647 3.1007324e-06 -1.2547998e-05 3.2674322e-05 -1.0824127e-05 -13.730647 0 1776300 -13.730647 -13.730647 8.561608e-07 1.1003452e-06 -2.4128179e-07 1.709419e-06 -13.730647 0 1776400 -13.730647 -13.730647 -1.1565781e-10 9.5880679e-09 5.5886448e-10 -1.0493906e-08 -13.730647 0 1776427 -13.730647 -13.730647 2.3073554e-09 1.1310572e-09 1.9703544e-09 3.8206546e-09 -13.730647 0 Loop time of 10.8792 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7306412591 -13.7306473846 -13.7306473846 Force two-norm initial, final = 0.0116016 1.74277e-11 Force max component initial, final = 0.0113689 1.24134e-11 Final line search alpha, max atom move = 1 1.24134e-11 Iterations, force evaluations = 735 1467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.643 | 10.643 | 10.643 | 0.0 | 97.83 Neigh | 0.0078902 | 0.0078902 | 0.0078902 | 0.0 | 0.07 Comm | 0.058086 | 0.058086 | 0.058086 | 0.0 | 0.53 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.00 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.01 Other | | 0.1695 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136663 ave 136663 max 136663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136663 Ave neighs/atom = 1178.13 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1776427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776427 -13.73097 -13.73097 -0.6019979 0.13197187 -0.077108017 -1.8608576 -13.73097 0 1776500 -13.730972 -13.730972 0.03567923 0.039490412 -0.034616706 0.10216398 -13.730972 0 1776600 -13.730972 -13.730972 0.0008551365 9.3865135e-05 0.0022938444 0.0001776999 -13.730972 0 1776700 -13.730972 -13.730972 4.4500003e-05 7.5940672e-05 1.3075634e-05 4.4483702e-05 -13.730972 0 1776800 -13.730972 -13.730972 -3.4739925e-06 3.1011748e-06 6.6272658e-07 -1.4185879e-05 -13.730972 0 1776865 -13.730972 -13.730972 1.9685508e-09 6.3881715e-09 -4.0760162e-09 3.5934971e-09 -13.730972 0 Loop time of 6.45806 on 1 procs for 438 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7309703532 -13.7309720599 -13.7309720599 Force two-norm initial, final = 0.00616366 7.34454e-10 Force max component initial, final = 0.00604624 1.25839e-10 Final line search alpha, max atom move = 0.5 6.29196e-11 Iterations, force evaluations = 438 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3181 | 6.3181 | 6.3181 | 0.0 | 97.83 Neigh | 0.003814 | 0.003814 | 0.003814 | 0.0 | 0.06 Comm | 0.034965 | 0.034965 | 0.034965 | 0.0 | 0.54 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.00 Modify | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.01 Other | | 0.1006 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136655 ave 136655 max 136655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136655 Ave neighs/atom = 1178.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1776865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776865 -13.73222 -13.73222 -2.1463247 0.66284478 -0.10917138 -6.9926476 -13.73222 0 1776900 -13.732242 -13.732242 -0.1069428 -0.0059038894 -1.0729038 0.75797928 -13.732242 0 1777000 -13.732244 -13.732244 -0.11292198 -0.057135093 -0.43516185 0.15353099 -13.732244 0 1777100 -13.732245 -13.732245 0.0045198813 0.021557007 -0.097416141 0.089418778 -13.732245 0 1777200 -13.732245 -13.732245 0.054535286 0.032286314 0.0079864637 0.12333308 -13.732245 0 1777300 -13.732245 -13.732245 -0.0096287532 -0.013378711 -0.00092027624 -0.014587272 -13.732245 0 1777400 -13.732245 -13.732245 -0.013350933 -0.0072153729 -0.0097529616 -0.023084466 -13.732245 0 1777500 -13.732245 -13.732245 -0.0058380743 -0.00042603561 -0.0081388459 -0.0089493413 -13.732245 0 1777581 -13.732245 -13.732245 4.0372724e-07 -2.9940279e-06 -1.0248701e-05 1.4453911e-05 -13.732245 0 Loop time of 10.5787 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7322198747 -13.7322453046 -13.7322453046 Force two-norm initial, final = 0.023206 4.1446e-07 Force max component initial, final = 0.0227197 6.51372e-08 Final line search alpha, max atom move = 0.5 3.25686e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.345 | 10.345 | 10.345 | 0.0 | 97.79 Neigh | 0.010771 | 0.010771 | 0.010771 | 0.0 | 0.10 Comm | 0.056922 | 0.056922 | 0.056922 | 0.0 | 0.54 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.01 Other | | 0.1653 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136703 ave 136703 max 136703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136703 Ave neighs/atom = 1178.47 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 : 1777581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777581 -13.734411 -13.734411 -3.6809379 1.1163737 -0.1358236 -12.023364 -13.734411 0 1777600 -13.734477 -13.734477 2.7978157 4.747261 1.6404449 2.0057411 -13.734477 0 1777700 -13.734487 -13.734487 0.14807408 0.10518392 0.13611206 0.20292625 -13.734487 0 1777800 -13.734488 -13.734488 -0.002379662 -0.029536478 -0.019474117 0.041871609 -13.734488 0 1777900 -13.734488 -13.734488 -0.032542624 -0.032877206 -0.041962101 -0.022788564 -13.734488 0 1778000 -13.734488 -13.734488 0.00020190635 0.0019826103 -0.012433478 0.011056587 -13.734488 0 1778100 -13.734488 -13.734488 0.0064337509 0.0020485682 0.013540002 0.0037126825 -13.734488 0 1778200 -13.734488 -13.734488 -0.0020440944 0.00072156116 -0.0037002082 -0.0031536363 -13.734488 0 1778300 -13.734488 -13.734488 -0.0027097477 -0.0054218943 -0.0071273748 0.004420026 -13.734488 0 1778400 -13.734488 -13.734488 -0.00093686838 -0.001273757 -0.0009751934 -0.0005616547 -13.734488 0 1778500 -13.734488 -13.734488 -6.5933904e-05 -0.00010566059 -0.00015584065 6.3699532e-05 -13.734488 0 1778600 -13.734488 -13.734488 3.0210231e-06 6.0524958e-06 -4.499791e-06 7.5103644e-06 -13.734488 0 1778643 -13.734488 -13.734488 -9.3081859e-10 -3.8771597e-08 4.3269027e-08 -7.2898858e-09 -13.734488 0 Loop time of 15.6518 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7344106954 -13.7344877499 -13.7344877499 Force two-norm initial, final = 0.0398954 1.28532e-09 Force max component initial, final = 0.0390612 3.65485e-10 Final line search alpha, max atom move = 0.5 1.82742e-10 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.301 | 15.301 | 15.301 | 0.0 | 97.76 Neigh | 0.025183 | 0.025183 | 0.025183 | 0.0 | 0.16 Comm | 0.084176 | 0.084176 | 0.084176 | 0.0 | 0.54 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.00 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.01 Other | | 0.2398 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136719 ave 136719 max 136719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136719 Ave neighs/atom = 1178.61 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 : 1778643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778643 -13.737576 -13.737576 -5.2744801 1.4426823 -0.20159581 -17.064527 -13.737576 0 1778700 -13.73773 -13.73773 -0.40810989 -0.58632756 -0.40044315 -0.23755895 -13.73773 0 1778800 -13.737733 -13.737733 -0.036299631 -0.026380319 -0.046345887 -0.036172686 -13.737733 0 1778900 -13.737733 -13.737733 -0.002104315 4.7483516e-05 -0.010996042 0.0046356136 -13.737733 0 1779000 -13.737733 -13.737733 -0.031952873 -0.031984742 -0.032066661 -0.031807214 -13.737733 0 1779100 -13.737733 -13.737733 0.00026837875 4.9599333e-05 0.00017333925 0.00058219767 -13.737733 0 1779200 -13.737733 -13.737733 5.3153579e-05 4.0482979e-05 6.1586715e-05 5.7391042e-05 -13.737733 0 1779300 -13.737733 -13.737733 6.6669183e-06 1.3397534e-06 1.764155e-05 1.019452e-06 -13.737733 0 1779316 -13.737733 -13.737733 1.866685e-07 2.3237684e-07 3.8775165e-07 -6.0122977e-08 -13.737733 0 Loop time of 9.96076 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.7375755817 -13.7377330419 -13.7377330419 Force two-norm initial, final = 0.0565739 2.26547e-09 Force max component initial, final = 0.0554297 1.25924e-09 Final line search alpha, max atom move = 0.5 6.29622e-10 Iterations, force evaluations = 673 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7199 | 9.7199 | 9.7199 | 0.0 | 97.58 Neigh | 0.032523 | 0.032523 | 0.032523 | 0.0 | 0.33 Comm | 0.054004 | 0.054004 | 0.054004 | 0.0 | 0.54 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.01 Other | | 0.1535 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136799 ave 136799 max 136799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136799 Ave neighs/atom = 1179.3 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 : 1779316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779316 -13.741761 -13.741761 -6.8543374 1.6689086 -0.24306005 -21.988861 -13.741761 0 1779400 -13.742023 -13.742023 0.16076073 0.46080444 -0.75246196 0.77393972 -13.742023 0 1779500 -13.742027 -13.742027 -0.0044402857 0.10564827 -0.040189678 -0.078779445 -13.742027 0 1779600 -13.742028 -13.742028 -0.0049283627 0.0017407135 -0.0097613386 -0.0067644631 -13.742028 0 1779700 -13.742028 -13.742028 -0.0022884292 -0.0025850842 -0.008120089 0.0038398856 -13.742028 0 1779800 -13.742028 -13.742028 0.00081182489 -0.0031265296 0.008767419 -0.0032054148 -13.742028 0 1779900 -13.742028 -13.742028 0.00079404381 0.0032663556 -0.001466837 0.00058261288 -13.742028 0 1780000 -13.742028 -13.742028 -0.00015115731 -0.00028992627 -9.5398062e-05 -6.8147606e-05 -13.742028 0 1780100 -13.742028 -13.742028 -0.0001725081 -0.00019705026 -0.00018194177 -0.00013853226 -13.742028 0 1780200 -13.742028 -13.742028 -1.1193861e-05 -5.5755351e-05 -5.2019236e-05 7.4193003e-05 -13.742028 0 1780267 -13.742028 -13.742028 -2.6873524e-06 -1.5208016e-06 -1.3989093e-06 -5.1423464e-06 -13.742028 0 Loop time of 14.0816 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 = -13.7417608944 -13.7420278579 -13.7420278579 Force two-norm initial, final = 0.0728464 1.92507e-08 Force max component initial, final = 0.0714083 1.66996e-08 Final line search alpha, max atom move = 1 1.66996e-08 Iterations, force evaluations = 951 1899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.716 | 13.716 | 13.716 | 0.0 | 97.41 Neigh | 0.07023 | 0.07023 | 0.07023 | 0.0 | 0.50 Comm | 0.079104 | 0.079104 | 0.079104 | 0.0 | 0.56 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.01 Other | | 0.2146 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136823 ave 136823 max 136823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136823 Ave neighs/atom = 1179.51 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 : 1780267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780267 -13.747021 -13.747021 -8.434251 1.7951451 -0.27693819 -26.82096 -13.747021 0 1780300 -13.747387 -13.747387 0.11543784 0.035390586 -0.9414351 1.252358 -13.747387 0 1780400 -13.747427 -13.747427 0.019211175 -0.033339439 0.21310441 -0.12213144 -13.747427 0 1780500 -13.747427 -13.747427 -0.00028093248 -0.0071218739 0.0005390946 0.0057399818 -13.747427 0 1780600 -13.747427 -13.747427 -4.705451e-05 0.00011863453 -5.9880866e-05 -0.00019991719 -13.747427 0 1780622 -13.747427 -13.747427 9.0338121e-08 -4.1759564e-07 1.7045479e-06 -1.0159379e-06 -13.747427 0 Loop time of 5.32883 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7470206844 -13.7474268399 -13.7474268399 Force two-norm initial, final = 0.0887944 2.72752e-07 Force max component initial, final = 0.0870737 6.59374e-08 Final line search alpha, max atom move = 0.5 3.29687e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1486 | 5.1486 | 5.1486 | 0.0 | 96.62 Neigh | 0.066372 | 0.066372 | 0.066372 | 0.0 | 1.25 Comm | 0.031271 | 0.031271 | 0.031271 | 0.0 | 0.59 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.01 Other | | 0.0821 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136835 ave 136835 max 136835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136835 Ave neighs/atom = 1179.61 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 : 1780622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780622 -13.753411 -13.753411 -10.048799 1.6798846 -0.26472461 -31.561558 -13.753411 0 1780700 -13.75398 -13.75398 0.18444387 -0.80858135 1.7596498 -0.39773682 -13.75398 0 1780800 -13.753983 -13.753983 -0.21717863 -0.14507116 0.043165585 -0.5496303 -13.753983 0 1780900 -13.753984 -13.753984 -0.27426507 -0.036786253 -0.38082088 -0.40518809 -13.753984 0 1781000 -13.753985 -13.753985 0.0028288258 -0.013235843 0.023733616 -0.0020112953 -13.753985 0 1781100 -13.753985 -13.753985 -0.001271664 0.013582289 0.029123492 -0.046520773 -13.753985 0 1781200 -13.753985 -13.753985 0.0035834528 -0.0012653171 0.0081130228 0.0039026527 -13.753985 0 1781300 -13.753985 -13.753985 0.0009512807 0.00047641681 0.0018663349 0.00051109042 -13.753985 0 1781400 -13.753985 -13.753985 3.2679215e-05 -8.9684392e-06 -3.910043e-05 0.00014610651 -13.753985 0 1781481 -13.753985 -13.753985 4.2067865e-05 3.1386922e-05 5.145892e-05 4.3357755e-05 -13.753985 0 Loop time of 12.7547 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 = -13.7534108621 -13.7539850921 -13.7539850921 Force two-norm initial, final = 0.104393 2.42455e-07 Force max component initial, final = 0.102425 1.66932e-07 Final line search alpha, max atom move = 1 1.66932e-07 Iterations, force evaluations = 859 1717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.442 | 12.442 | 12.442 | 0.0 | 97.55 Neigh | 0.043749 | 0.043749 | 0.043749 | 0.0 | 0.34 Comm | 0.071096 | 0.071096 | 0.071096 | 0.0 | 0.56 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.01 Other | | 0.197 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136947 ave 136947 max 136947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136947 Ave neighs/atom = 1180.58 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 : 1781481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781481 -13.760973 -13.760973 -11.554496 1.5057155 -0.2007251 -35.968479 -13.760973 0 1781500 -13.761624 -13.761624 2.2285879 -0.49131284 5.0971309 2.0799455 -13.761624 0 1781600 -13.761735 -13.761735 0.018018383 0.064484152 0.14788937 -0.15831838 -13.761735 0 1781700 -13.761738 -13.761738 0.095661169 0.1104653 -0.11355354 0.29007175 -13.761738 0 1781800 -13.761738 -13.761738 0.019839333 0.017648668 0.024301087 0.017568244 -13.761738 0 1781900 -13.761738 -13.761738 0.002996599 0.004392864 0.0045168387 8.0094201e-05 -13.761738 0 1782000 -13.761738 -13.761738 0.00074255387 -0.00012481005 -0.00026491681 0.0026173885 -13.761738 0 1782100 -13.761738 -13.761738 -0.00066428258 -0.00097394092 -0.0011495831 0.00013067627 -13.761738 0 1782185 -13.761738 -13.761738 -3.268639e-06 -6.2650897e-06 -6.1519076e-06 2.6110802e-06 -13.761738 0 Loop time of 10.5083 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7609728395 -13.7617380675 -13.7617380675 Force two-norm initial, final = 0.118903 8.3598e-08 Force max component initial, final = 0.116675 2.03112e-08 Final line search alpha, max atom move = 0.5 1.01556e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.2 | 10.2 | 10.2 | 0.0 | 97.07 Neigh | 0.083876 | 0.083876 | 0.083876 | 0.0 | 0.80 Comm | 0.060929 | 0.060929 | 0.060929 | 0.0 | 0.58 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.01 Other | | 0.1624 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136899 ave 136899 max 136899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136899 Ave neighs/atom = 1180.16 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 : 1782185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782185 -13.769704 -13.769704 -13.002051 0.98779673 -0.043474028 -39.950475 -13.769704 0 1782200 -13.770516 -13.770516 2.7370334 -8.1130371 9.5809456 6.7431917 -13.770516 0 1782300 -13.770664 -13.770664 -0.44576564 -0.58466313 -0.54123693 -0.21139686 -13.770664 0 1782400 -13.770668 -13.770668 -0.043208753 0.327776 -0.0061495824 -0.45125267 -13.770668 0 1782500 -13.770669 -13.770669 0.17841562 0.26920969 0.23378946 0.032247698 -13.770669 0 1782600 -13.77067 -13.77067 0.031384256 0.11647332 0.15379583 -0.17611638 -13.77067 0 1782700 -13.770671 -13.770671 -0.054632526 -0.061531975 -0.15889403 0.056528432 -13.770671 0 1782800 -13.770671 -13.770671 0.0095396167 0.00095463025 0.038425092 -0.010760872 -13.770671 0 1782900 -13.770671 -13.770671 -0.068894788 -0.014303358 -0.03486897 -0.15751204 -13.770671 0 1783000 -13.770671 -13.770671 -0.013076268 0.0026520193 -0.01459159 -0.027289234 -13.770671 0 1783100 -13.770671 -13.770671 -2.2568184e-06 3.2504089e-06 -8.6253827e-06 -1.3954815e-06 -13.770671 0 1783200 -13.770671 -13.770671 -1.1885062e-06 2.0338387e-06 -4.7434815e-06 -8.5587573e-07 -13.770671 0 1783247 -13.770671 -13.770671 -3.9743396e-09 5.1341053e-08 -5.0058034e-10 -6.2763492e-08 -13.770671 0 Loop time of 15.7893 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7697036373 -13.7706708944 -13.7706708944 Force two-norm initial, final = 0.131986 3.62057e-10 Force max component initial, final = 0.129527 2.03496e-10 Final line search alpha, max atom move = 0.5 1.01748e-10 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.366 | 15.366 | 15.366 | 0.0 | 97.32 Neigh | 0.087336 | 0.087336 | 0.087336 | 0.0 | 0.55 Comm | 0.089794 | 0.089794 | 0.089794 | 0.0 | 0.57 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.01 Other | | 0.2444 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137032 ave 137032 max 137032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137032 Ave neighs/atom = 1181.31 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 : 1783247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783247 -13.779514 -13.779514 -14.294747 0.099936031 0.20250985 -43.186687 -13.779514 0 1783300 -13.780618 -13.780618 -0.45674859 -4.7232238 5.5847483 -2.2317703 -13.780618 0 1783400 -13.780664 -13.780664 -0.3986481 -0.28629361 0.38454764 -1.2941983 -13.780664 0 1783500 -13.780668 -13.780668 -0.049813096 -0.014932661 -0.15679635 0.022289724 -13.780668 0 1783600 -13.780669 -13.780669 0.017873666 -0.16575175 -0.024996245 0.24436899 -13.780669 0 1783700 -13.780669 -13.780669 0.015185765 0.050147119 0.0041462911 -0.0087361136 -13.780669 0 1783800 -13.780669 -13.780669 -0.0096499503 0.017180325 -0.02691646 -0.019213716 -13.780669 0 1783900 -13.780669 -13.780669 0.0022839097 0.016917511 -0.025105679 0.015039897 -13.780669 0 1784000 -13.780669 -13.780669 0.0037222173 0.0036077632 0.0049200249 0.0026388639 -13.780669 0 1784100 -13.780669 -13.780669 0.0021453462 -0.00090775506 0.0012256334 0.0061181604 -13.780669 0 1784200 -13.780669 -13.780669 3.7627325e-05 0.0002904668 -0.00045552059 0.00027793576 -13.780669 0 1784300 -13.780669 -13.780669 -0.00029465838 -0.00026921384 -0.00032153189 -0.00029322939 -13.780669 0 1784304 -13.780669 -13.780669 -2.2135112e-06 3.7924958e-05 1.1199398e-05 -5.5764889e-05 -13.780669 0 Loop time of 15.7655 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7795138752 -13.7806687184 -13.7806687184 Force two-norm initial, final = 0.142625 1.1296e-06 Force max component initial, final = 0.139941 2.6654e-07 Final line search alpha, max atom move = 0.5 1.3327e-07 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.349 | 15.349 | 15.349 | 0.0 | 97.36 Neigh | 0.083199 | 0.083199 | 0.083199 | 0.0 | 0.53 Comm | 0.088564 | 0.088564 | 0.088564 | 0.0 | 0.56 Output | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.00 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.01 Other | | 0.2432 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137086 ave 137086 max 137086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137086 Ave neighs/atom = 1181.78 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 : 1784304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784304 -13.790152 -13.790152 -15.080203 -1.163191 0.7642565 -44.841674 -13.790152 0 1784400 -13.791401 -13.791401 -0.33507388 -0.090598191 -1.2102405 0.29561707 -13.791401 0 1784500 -13.791428 -13.791428 0.1125997 0.1567292 0.046650039 0.13441987 -13.791428 0 1784600 -13.791429 -13.791429 0.026851707 0.0090744295 -0.016310226 0.087790917 -13.791429 0 1784700 -13.791429 -13.791429 0.046038163 0.012333787 0.010711407 0.11506929 -13.791429 0 1784800 -13.79143 -13.79143 -0.0023040981 -0.048775026 -0.0042160374 0.046078769 -13.79143 0 1784900 -13.79143 -13.79143 -0.022918087 -0.03480683 0.0019133271 -0.03586076 -13.79143 0 1785000 -13.79143 -13.79143 0.0023255748 0.016252395 0.0061823588 -0.015458029 -13.79143 0 1785100 -13.79143 -13.79143 0.0011746941 0.00094784348 -0.00077887038 0.0033551092 -13.79143 0 1785200 -13.79143 -13.79143 0.00019668098 -0.0012651206 0.00094227962 0.00091288394 -13.79143 0 1785300 -13.79143 -13.79143 0.00058957387 -0.00047898642 0.0017289575 0.00051875054 -13.79143 0 1785400 -13.79143 -13.79143 -0.00014779658 -4.4003723e-05 -0.00026481835 -0.00013456765 -13.79143 0 1785500 -13.79143 -13.79143 -4.2889052e-06 -6.5168673e-06 -1.0153153e-06 -5.3345329e-06 -13.79143 0 1785600 -13.79143 -13.79143 -2.1924789e-08 4.3971854e-09 -4.0999416e-08 -2.9172137e-08 -13.79143 0 1785700 -13.79143 -13.79143 -1.0637845e-09 -1.658696e-09 5.4068031e-10 -2.0733377e-09 -13.79143 0 1785728 -13.79143 -13.79143 1.1570866e-10 5.9430642e-11 1.6783947e-10 1.1985587e-10 -13.79143 0 Loop time of 21.1621 on 1 procs for 1424 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7901521638 -13.7914295605 -13.7914295605 Force two-norm initial, final = 0.148168 8.90623e-13 Force max component initial, final = 0.145217 5.43238e-13 Final line search alpha, max atom move = 1 5.43238e-13 Iterations, force evaluations = 1424 2845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.623 | 20.623 | 20.623 | 0.0 | 97.45 Neigh | 0.09808 | 0.09808 | 0.09808 | 0.0 | 0.46 Comm | 0.11679 | 0.11679 | 0.11679 | 0.0 | 0.55 Output | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.00 Modify | 0.0012627 | 0.0012627 | 0.0012627 | 0.0 | 0.01 Other | | 0.3227 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137326 ave 137326 max 137326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137326 Ave neighs/atom = 1183.84 Neighbor list builds = 55 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 : 1785728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785728 -13.80109 -13.80109 -15.240157 -2.9775965 1.6070813 -44.349955 -13.80109 0 1785800 -13.802308 -13.802308 -1.2488401 0.38109609 0.19699591 -4.3246122 -13.802308 0 1785900 -13.802356 -13.802356 0.064169581 0.21175738 -0.23040689 0.21115826 -13.802356 0 1786000 -13.802358 -13.802358 -0.0004994188 0.1601535 -0.11572339 -0.045928367 -13.802358 0 1786100 -13.802359 -13.802359 0.15887197 0.079700428 0.051038326 0.34587715 -13.802359 0 1786200 -13.802359 -13.802359 0.02451541 0.019380721 -0.1038639 0.15802941 -13.802359 0 1786300 -13.802359 -13.802359 -0.00059017347 -0.031235617 -0.0060013854 0.035466482 -13.802359 0 1786400 -13.802359 -13.802359 0.0044178609 0.005692591 -0.006720816 0.014281808 -13.802359 0 1786478 -13.802359 -13.802359 -0.0013668331 -0.00065430409 -0.0016555095 -0.0017906857 -13.802359 0 Loop time of 11.1904 on 1 procs for 750 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8010901296 -13.8023593924 -13.8023593924 Force two-norm initial, final = 0.14688 1.17882e-05 Force max component initial, final = 0.143538 5.79606e-06 Final line search alpha, max atom move = 1 5.79606e-06 Iterations, force evaluations = 750 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.847 | 10.847 | 10.847 | 0.0 | 96.93 Neigh | 0.10752 | 0.10752 | 0.10752 | 0.0 | 0.96 Comm | 0.064406 | 0.064406 | 0.064406 | 0.0 | 0.58 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.01 Other | | 0.1702 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137334 ave 137334 max 137334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137334 Ave neighs/atom = 1183.91 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 : 1786478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786478 -13.811426 -13.811426 -14.130595 -5.0633527 2.9435203 -40.271954 -13.811426 0 1786500 -13.81237 -13.81237 1.1938603 0.74849021 0.15821835 2.6748723 -13.81237 0 1786600 -13.81247 -13.81247 -0.80592243 -1.0557303 -1.6096961 0.24765905 -13.81247 0 1786700 -13.812485 -13.812485 0.30455864 -0.1311572 0.5245368 0.52029632 -13.812485 0 1786800 -13.812486 -13.812486 -0.029494199 0.18582317 -0.24826434 -0.026041422 -13.812486 0 1786900 -13.812486 -13.812486 0.16390863 0.17469477 0.16981853 0.14721259 -13.812486 0 1787000 -13.812486 -13.812486 -0.068926702 -0.040075851 -0.049470421 -0.11723384 -13.812486 0 1787100 -13.812486 -13.812486 0.011018904 -0.0052013481 -0.0034507852 0.041708846 -13.812486 0 1787200 -13.812486 -13.812486 0.0016563319 -0.00083697533 0.0030860551 0.0027199159 -13.812486 0 1787300 -13.812486 -13.812486 -0.0016262902 -0.0039551461 0.00014146879 -0.0010651934 -13.812486 0 1787317 -13.812486 -13.812486 -2.1809415e-05 -0.00027181984 0.00031623312 -0.00010984152 -13.812486 0 Loop time of 12.5849 on 1 procs for 839 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8114259514 -13.8124862999 -13.8124862999 Force two-norm initial, final = 0.134366 1.76085e-06 Force max component initial, final = 0.130263 1.02232e-06 Final line search alpha, max atom move = 1 1.02232e-06 Iterations, force evaluations = 839 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.174 | 12.174 | 12.174 | 0.0 | 96.73 Neigh | 0.14505 | 0.14505 | 0.14505 | 0.0 | 1.15 Comm | 0.07407 | 0.07407 | 0.07407 | 0.0 | 0.59 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.00 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.01 Other | | 0.1911 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137438 ave 137438 max 137438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137438 Ave neighs/atom = 1184.81 Neighbor list builds = 81 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1787317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787317 -13.819876 -13.819876 -11.370318 -7.1324921 4.8302356 -31.808697 -13.819876 0 1787400 -13.820511 -13.820511 0.76506026 0.51261488 0.043141294 1.7394246 -13.820511 0 1787500 -13.820527 -13.820527 -0.25998114 -0.19362508 -0.43441068 -0.15190766 -13.820527 0 1787600 -13.820533 -13.820533 -0.15445155 -0.097907999 -0.19685261 -0.16859406 -13.820533 0 1787700 -13.820536 -13.820536 0.052965929 -0.085398607 0.1321117 0.11218469 -13.820536 0 1787800 -13.820537 -13.820537 0.013558053 -0.0067807889 0.018716777 0.02873817 -13.820537 0 1787900 -13.820537 -13.820537 0.0073083916 -0.0058570606 0.0094092428 0.018372993 -13.820537 0 1788000 -13.820537 -13.820537 0.0030623449 -0.0025513958 0.0074852738 0.0042531567 -13.820537 0 1788100 -13.820537 -13.820537 -0.00044392917 -0.0011571913 -0.00066044144 0.00048584521 -13.820537 0 1788200 -13.820537 -13.820537 1.9095313e-05 3.0540616e-05 2.9132968e-05 -2.3876435e-06 -13.820537 0 1788300 -13.820537 -13.820537 -9.59101e-07 -5.3832735e-07 -1.3752324e-06 -9.6374326e-07 -13.820537 0 1788389 -13.820537 -13.820537 6.1375903e-10 3.3811385e-09 3.3804312e-09 -4.9202926e-09 -13.820537 0 Loop time of 15.9409 on 1 procs for 1072 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8198764871 -13.8205368865 -13.8205368865 Force two-norm initial, final = 0.108716 4.40497e-11 Force max component initial, final = 0.102835 1.59086e-11 Final line search alpha, max atom move = 0.5 7.95428e-12 Iterations, force evaluations = 1072 2143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.556 | 15.556 | 15.556 | 0.0 | 97.59 Neigh | 0.053994 | 0.053994 | 0.053994 | 0.0 | 0.34 Comm | 0.086512 | 0.086512 | 0.086512 | 0.0 | 0.54 Output | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.00 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.01 Other | | 0.243 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137550 ave 137550 max 137550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137550 Ave neighs/atom = 1185.78 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1788389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788389 -13.8251 -13.8251 -7.0264582 -8.9565224 7.0356016 -19.158454 -13.8251 0 1788400 -13.825274 -13.825274 -2.8282116 -14.143598 -2.2747436 7.9337063 -13.825274 0 1788500 -13.825336 -13.825336 0.040136342 0.082021311 0.048642721 -0.010255006 -13.825336 0 1788600 -13.825336 -13.825336 0.0090831828 0.0057766733 -0.0003619517 0.021834827 -13.825336 0 1788700 -13.825336 -13.825336 0.00043622437 0.00041308904 0.00049205435 0.00040352972 -13.825336 0 1788744 -13.825336 -13.825336 -2.8919937e-07 -2.0582876e-06 -1.4574956e-07 1.336439e-06 -13.825336 0 Loop time of 5.29733 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8250999897 -13.8253364308 -13.8253364308 Force two-norm initial, final = 0.0732211 1.88411e-07 Force max component initial, final = 0.0619139 3.52394e-08 Final line search alpha, max atom move = 0.5 1.76197e-08 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.146 | 5.146 | 5.146 | 0.0 | 97.14 Neigh | 0.039608 | 0.039608 | 0.039608 | 0.0 | 0.75 Comm | 0.029964 | 0.029964 | 0.029964 | 0.0 | 0.57 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.00 Modify | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.01 Other | | 0.08126 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137574 ave 137574 max 137574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137574 Ave neighs/atom = 1185.98 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 : 1788744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788744 -13.826401 -13.826401 -1.6717753 -9.9271344 9.1063914 -4.1945829 -13.826401 0 1788800 -13.826418 -13.826418 0.0012244601 0.0052449369 0.0035648479 -0.0051364046 -13.826418 0 1788900 -13.826419 -13.826419 0.0056847813 0.015048909 0.0029428184 -0.00093738328 -13.826419 0 1789000 -13.826419 -13.826419 -0.00018547245 0.00015696438 -0.0016567663 0.00094338455 -13.826419 0 1789100 -13.826419 -13.826419 -2.1169746e-07 6.45505e-07 -5.7115697e-07 -7.0944041e-07 -13.826419 0 Loop time of 5.31308 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8264010285 -13.8264185175 -13.8264185175 Force two-norm initial, final = 0.0456803 6.06603e-08 Force max component initial, final = 0.032074 1.19242e-08 Final line search alpha, max atom move = 0.5 5.96212e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1956 | 5.1956 | 5.1956 | 0.0 | 97.79 Neigh | 0.0071969 | 0.0071969 | 0.0071969 | 0.0 | 0.14 Comm | 0.028618 | 0.028618 | 0.028618 | 0.0 | 0.54 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.01 Other | | 0.08124 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137641 ave 137641 max 137641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137641 Ave neighs/atom = 1186.56 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1789100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789100 -13.824236 -13.824236 3.2120964 -9.9811459 10.374338 9.2430965 -13.824236 0 1789200 -13.824292 -13.824292 -0.056992532 -0.043188751 -0.037992102 -0.089796743 -13.824292 0 1789300 -13.824293 -13.824293 -0.041331956 -0.049885445 -0.061090153 -0.01302027 -13.824293 0 1789400 -13.824293 -13.824293 -0.018546913 -0.043467255 -0.05605682 0.043883334 -13.824293 0 1789500 -13.824293 -13.824293 -0.00075479031 0.028808196 0.043822133 -0.074894701 -13.824293 0 1789600 -13.824293 -13.824293 -0.015705971 -0.014898546 -0.029491425 -0.0027279406 -13.824293 0 1789700 -13.824293 -13.824293 0.002321789 0.0027491664 0.0072131478 -0.0029969473 -13.824293 0 1789800 -13.824293 -13.824293 -2.0131796e-05 -1.796497e-05 0.00071849449 -0.00076092491 -13.824293 0 1789851 -13.824293 -13.824293 -2.5589555e-05 9.5710174e-06 -9.2362289e-05 6.0226062e-06 -13.824293 0 Loop time of 11.2518 on 1 procs for 751 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8242355697 -13.8242934503 -13.8242934503 Force two-norm initial, final = 0.0556454 7.19381e-07 Force max component initial, final = 0.0335172 2.98368e-07 Final line search alpha, max atom move = 0.5 1.49184e-07 Iterations, force evaluations = 751 1499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.001 | 11.001 | 11.001 | 0.0 | 97.77 Neigh | 0.018106 | 0.018106 | 0.018106 | 0.0 | 0.16 Comm | 0.059744 | 0.059744 | 0.059744 | 0.0 | 0.53 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.01 Other | | 0.1717 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137705 ave 137705 max 137705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137705 Ave neighs/atom = 1187.11 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 : 1789851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789851 -13.827948 -13.827948 -5.5548891 -0.98144876 -0.50079417 -15.182424 -13.827948 0 1789900 -13.82809 -13.82809 -0.10026937 0.10928643 -0.20454066 -0.20555389 -13.82809 0 1790000 -13.828093 -13.828093 -0.019997733 -0.032624447 0.13452328 -0.16189203 -13.828093 0 1790100 -13.828094 -13.828094 -0.023074541 -0.24856144 0.14348876 0.035849053 -13.828094 0 1790200 -13.828094 -13.828094 -0.023469138 -0.10029044 0.06804539 -0.038162361 -13.828094 0 1790300 -13.828094 -13.828094 0.038603552 0.059202056 0.053901655 0.0027069435 -13.828094 0 1790400 -13.828094 -13.828094 -0.025597148 -0.028533163 -0.026706029 -0.021552253 -13.828094 0 1790500 -13.828094 -13.828094 0.0120384 0.0071208995 0.008352215 0.020642084 -13.828094 0 1790600 -13.828094 -13.828094 -0.0065029657 0.00020949245 -0.014831482 -0.0048869076 -13.828094 0 1790700 -13.828094 -13.828094 -0.00066505021 -0.0011911119 -0.00031334425 -0.00049069448 -13.828094 0 1790800 -13.828094 -13.828094 -0.0031409042 -0.0059152042 -0.00043000853 -0.0030775 -13.828094 0 1790900 -13.828094 -13.828094 -0.0005323735 0.00033351791 -0.0010891453 -0.0008414931 -13.828094 0 1790911 -13.828094 -13.828094 -2.4358148e-06 -3.9361568e-05 1.6653455e-05 1.5400668e-05 -13.828094 0 Loop time of 15.7837 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8279475409 -13.8280943439 -13.8280943439 Force two-norm initial, final = 0.0502988 1.77227e-06 Force max component initial, final = 0.0490558 3.69987e-07 Final line search alpha, max atom move = 0.5 1.84994e-07 Iterations, force evaluations = 1060 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.426 | 15.426 | 15.426 | 0.0 | 97.73 Neigh | 0.029045 | 0.029045 | 0.029045 | 0.0 | 0.18 Comm | 0.084498 | 0.084498 | 0.084498 | 0.0 | 0.54 Output | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.00 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.01 Other | | 0.2431 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137673 ave 137673 max 137673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137673 Ave neighs/atom = 1186.84 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 : 1790911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790911 -13.824303 -13.824303 5.719024 -9.9708192 11.470418 15.657473 -13.824303 0 1791000 -13.82445 -13.82445 0.30614455 0.374373 0.51431627 0.029744371 -13.82445 0 1791100 -13.824452 -13.824452 0.047103088 -0.11860609 0.014372204 0.24554315 -13.824452 0 1791200 -13.824452 -13.824452 0.005079873 0.0048300072 0.024466294 -0.014056682 -13.824452 0 1791300 -13.824452 -13.824452 -0.0064389313 -0.0049781498 -0.0064093231 -0.0079293209 -13.824452 0 1791400 -13.824453 -13.824453 0.0026772012 0.0024615981 0.0019822962 0.0035877092 -13.824453 0 1791500 -13.824453 -13.824453 0.00032952978 0.00088588581 0.0013126274 -0.0012099238 -13.824453 0 1791600 -13.824453 -13.824453 -1.2901986e-05 -0.00020143266 -0.00017864404 0.00034137075 -13.824453 0 1791700 -13.824453 -13.824453 7.694212e-06 9.0633814e-05 1.9310059e-05 -8.6861237e-05 -13.824453 0 1791800 -13.824453 -13.824453 -3.5518799e-07 -1.096609e-07 -2.7947253e-07 -6.7643054e-07 -13.824453 0 1791900 -13.824453 -13.824453 -4.943664e-08 -4.2984166e-08 -3.8553337e-08 -6.6772417e-08 -13.824453 0 1792000 -13.824453 -13.824453 -7.5787103e-11 1.7274328e-10 -2.4153989e-11 -3.7595059e-10 -13.824453 0 1792032 -13.824453 -13.824453 -4.8740423e-10 -3.8869469e-10 -2.1107982e-10 -8.6243818e-10 -13.824453 0 Loop time of 17.1144 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 = -13.8243028743 -13.8244525046 -13.8244525046 Force two-norm initial, final = 0.0713342 3.14509e-12 Force max component initial, final = 0.0505819 2.78598e-12 Final line search alpha, max atom move = 1 2.78598e-12 Iterations, force evaluations = 1121 2239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.749 | 16.749 | 16.749 | 0.0 | 97.87 Neigh | 0.018108 | 0.018108 | 0.018108 | 0.0 | 0.11 Comm | 0.089056 | 0.089056 | 0.089056 | 0.0 | 0.52 Output | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.00 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.01 Other | | 0.2564 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137697 ave 137697 max 137697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137697 Ave neighs/atom = 1187.04 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 : 1792032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792032 -13.819412 -13.819412 7.724617 -8.5933581 10.820734 20.946475 -13.819412 0 1792100 -13.819659 -13.819659 0.31205927 1.0139562 -0.10120238 0.023423934 -13.819659 0 1792200 -13.819664 -13.819664 -0.14746635 -0.11756856 -0.072862699 -0.25196779 -13.819664 0 1792300 -13.819664 -13.819664 -0.042163652 -0.013646004 -0.019956735 -0.092888218 -13.819664 0 1792400 -13.819664 -13.819664 0.00028805733 0.00082610782 0.00075232513 -0.00071426094 -13.819664 0 1792500 -13.819664 -13.819664 0.0034444845 0.0011471779 0.0085883531 0.00059792238 -13.819664 0 1792600 -13.819664 -13.819664 0.0041562473 0.011711969 0.00078408462 -2.7311754e-05 -13.819664 0 1792700 -13.819664 -13.819664 0.0016544991 0.0013382164 0.0047549034 -0.0011296224 -13.819664 0 1792800 -13.819664 -13.819664 -0.0010233115 -0.0013531757 -0.0014523584 -0.00026440041 -13.819664 0 1792900 -13.819664 -13.819664 4.5713342e-05 0.00016687058 6.0299861e-05 -9.0030411e-05 -13.819664 0 1793000 -13.819664 -13.819664 1.7485451e-07 2.4112926e-07 -1.6744544e-06 1.9578886e-06 -13.819664 0 1793100 -13.819664 -13.819664 -4.9537127e-08 -4.1698937e-08 -4.6537555e-08 -6.0374889e-08 -13.819664 0 1793200 -13.819664 -13.819664 2.8873792e-09 5.3381129e-09 7.6058408e-09 -4.2818159e-09 -13.819664 0 1793220 -13.819664 -13.819664 2.6600529e-09 5.3238648e-09 2.821663e-09 -1.6536901e-10 -13.819664 0 Loop time of 18.0961 on 1 procs for 1188 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.819412463 -13.8196640821 -13.8196640821 Force two-norm initial, final = 0.082365 2.12568e-11 Force max component initial, final = 0.0676794 1.72091e-11 Final line search alpha, max atom move = 1 1.72091e-11 Iterations, force evaluations = 1188 2373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.692 | 17.692 | 17.692 | 0.0 | 97.77 Neigh | 0.039531 | 0.039531 | 0.039531 | 0.0 | 0.22 Comm | 0.094389 | 0.094389 | 0.094389 | 0.0 | 0.52 Output | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.00 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.01 Other | | 0.2689 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137729 ave 137729 max 137729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137729 Ave neighs/atom = 1187.32 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 : 1793220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793220 -13.814436 -13.814436 8.0811179 -7.0830126 9.4131849 21.913182 -13.814436 0 1793300 -13.814698 -13.814698 -0.14605322 -0.030983842 -0.93789988 0.53072405 -13.814698 0 1793400 -13.814704 -13.814704 -0.010313827 -0.013301322 0.010083739 -0.0277239 -13.814704 0 1793500 -13.814704 -13.814704 -0.00044719293 0.0012598814 0.0078836224 -0.010485083 -13.814704 0 1793600 -13.814704 -13.814704 -0.00011075518 0.00043999746 -0.00068295365 -8.9309355e-05 -13.814704 0 1793700 -13.814704 -13.814704 1.1353318e-05 3.5793859e-05 -6.2364207e-06 4.5025165e-06 -13.814704 0 1793800 -13.814704 -13.814704 3.2496228e-07 5.8390118e-07 6.5161572e-08 3.2582407e-07 -13.814704 0 1793900 -13.814704 -13.814704 7.9253214e-08 4.489273e-07 -2.4420368e-08 -1.8674729e-07 -13.814704 0 1793967 -13.814704 -13.814704 -1.8848507e-09 2.9901513e-09 -9.8226546e-10 -7.6624379e-09 -13.814704 0 Loop time of 11.1473 on 1 procs for 747 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8144355157 -13.8147041283 -13.8147041283 Force two-norm initial, final = 0.0818022 2.7874e-11 Force max component initial, final = 0.0708189 2.47621e-11 Final line search alpha, max atom move = 1 2.47621e-11 Iterations, force evaluations = 747 1491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.873 | 10.873 | 10.873 | 0.0 | 97.54 Neigh | 0.043079 | 0.043079 | 0.043079 | 0.0 | 0.39 Comm | 0.060906 | 0.060906 | 0.060906 | 0.0 | 0.55 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.01 Other | | 0.1694 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137473 ave 137473 max 137473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137473 Ave neighs/atom = 1185.11 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 : 1793967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793967 -13.81 -13.81 7.363968 -5.518686 7.6623442 19.948246 -13.81 0 1794000 -13.810197 -13.810197 -1.0707061 1.8691343 -2.944898 -2.1363548 -13.810197 0 1794100 -13.810214 -13.810214 0.74825863 1.499766 0.6633561 0.081653777 -13.810214 0 1794200 -13.810219 -13.810219 -0.135288 -0.34595131 0.4052419 -0.46515458 -13.810219 0 1794300 -13.81022 -13.81022 0.027944596 -0.023620955 -0.058131454 0.1655862 -13.81022 0 1794400 -13.81022 -13.81022 -0.078246542 -0.12904751 -0.033854063 -0.071838053 -13.81022 0 1794500 -13.81022 -13.81022 -8.4299286e-05 -0.00032794588 -1.315774e-05 8.820576e-05 -13.81022 0 1794600 -13.81022 -13.81022 0.00044203151 0.00045306163 0.0001010092 0.00077202368 -13.81022 0 1794662 -13.81022 -13.81022 1.2153956e-06 5.6592543e-06 -4.0839927e-06 2.0709252e-06 -13.81022 0 Loop time of 10.3142 on 1 procs for 695 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8100004913 -13.8102202761 -13.8102202761 Force two-norm initial, final = 0.0726263 2.7636e-08 Force max component initial, final = 0.0644842 1.82999e-08 Final line search alpha, max atom move = 1 1.82999e-08 Iterations, force evaluations = 695 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.068 | 10.068 | 10.068 | 0.0 | 97.61 Neigh | 0.032408 | 0.032408 | 0.032408 | 0.0 | 0.31 Comm | 0.056476 | 0.056476 | 0.056476 | 0.0 | 0.55 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.01 Other | | 0.1565 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137345 ave 137345 max 137345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137345 Ave neighs/atom = 1184.01 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 : 1794662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794662 -13.806452 -13.806452 5.9713484 -4.0134459 5.7969203 16.130571 -13.806452 0 1794700 -13.806589 -13.806589 0.604519 1.8870145 0.24540486 -0.31886238 -13.806589 0 1794800 -13.806596 -13.806596 -0.049422103 0.072403255 -0.026770064 -0.1938995 -13.806596 0 1794900 -13.806596 -13.806596 -0.0057887751 0.013309499 -0.0023934777 -0.028282347 -13.806596 0 1795000 -13.806596 -13.806596 -0.0019774409 0.002272614 0.0049674041 -0.013172341 -13.806596 0 1795100 -13.806596 -13.806596 -5.5670655e-05 -2.9013135e-05 -5.4632562e-05 -8.3366267e-05 -13.806596 0 1795200 -13.806596 -13.806596 -6.8723014e-05 -7.0175574e-05 -3.5596602e-05 -0.00010039687 -13.806596 0 1795252 -13.806596 -13.806596 -6.32418e-07 -3.4286668e-07 -4.2930959e-07 -1.1250777e-06 -13.806596 0 Loop time of 8.79726 on 1 procs for 590 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8064523409 -13.8065962606 -13.8065962606 Force two-norm initial, final = 0.0579585 4.54353e-09 Force max component initial, final = 0.052155 3.63761e-09 Final line search alpha, max atom move = 1 3.63761e-09 Iterations, force evaluations = 590 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5789 | 8.5789 | 8.5789 | 0.0 | 97.52 Neigh | 0.033095 | 0.033095 | 0.033095 | 0.0 | 0.38 Comm | 0.048733 | 0.048733 | 0.048733 | 0.0 | 0.55 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.00 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.01 Other | | 0.1358 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137321 ave 137321 max 137321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137321 Ave neighs/atom = 1183.8 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 : 1795252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795252 -13.803966 -13.803966 4.1601667 -2.7394267 3.897273 11.322654 -13.803966 0 1795300 -13.804035 -13.804035 -0.22397531 -0.23587161 -0.25255255 -0.18350178 -13.804035 0 1795400 -13.804036 -13.804036 -0.03616355 0.089900715 -0.0081392042 -0.19025216 -13.804036 0 1795500 -13.804037 -13.804037 -0.16442533 -0.12092947 -0.16361121 -0.2087353 -13.804037 0 1795600 -13.804037 -13.804037 -0.087572734 -0.14047847 -0.098273994 -0.023965737 -13.804037 0 1795700 -13.804038 -13.804038 -0.012593079 -0.0072673646 -0.023424627 -0.0070872439 -13.804038 0 1795800 -13.804038 -13.804038 0.0016038258 0.023443203 -0.01576437 -0.0028673563 -13.804038 0 1795900 -13.804038 -13.804038 0.0027744774 0.0063382788 -0.00061655907 0.0026017124 -13.804038 0 1795975 -13.804038 -13.804038 -2.8320689e-05 -6.2760208e-06 2.576414e-05 -0.00010445019 -13.804038 0 Loop time of 10.7371 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.803966484 -13.8040380646 -13.8040380646 Force two-norm initial, final = 0.0404548 9.25483e-07 Force max component initial, final = 0.0366164 3.37776e-07 Final line search alpha, max atom move = 0.5 1.68888e-07 Iterations, force evaluations = 723 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.493 | 10.493 | 10.493 | 0.0 | 97.73 Neigh | 0.018381 | 0.018381 | 0.018381 | 0.0 | 0.17 Comm | 0.058986 | 0.058986 | 0.058986 | 0.0 | 0.55 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.01 Other | | 0.1659 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137241 ave 137241 max 137241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137241 Ave neighs/atom = 1183.11 Neighbor list builds = 10 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1795975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795975 -13.802628 -13.802628 2.2890952 -1.3711072 2.0776822 6.1607107 -13.802628 0 1796000 -13.802647 -13.802647 -0.034071969 -1.4402325 0.67423391 0.66378264 -13.802647 0 1796100 -13.802649 -13.802649 0.0011108101 -0.0040152528 0.0016274872 0.0057201959 -13.802649 0 1796200 -13.802649 -13.802649 2.5237585e-05 -5.8181595e-05 0.00015303999 -1.9145637e-05 -13.802649 0 1796300 -13.802649 -13.802649 1.8576545e-05 -4.8574748e-05 1.5104253e-05 8.9200132e-05 -13.802649 0 1796330 -13.802649 -13.802649 -8.917884e-09 -2.821628e-07 1.2057486e-07 1.3483429e-07 -13.802649 0 Loop time of 5.26611 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8026276853 -13.8026488512 -13.8026488512 Force two-norm initial, final = 0.021882 6.17986e-08 Force max component initial, final = 0.0199258 1.15645e-08 Final line search alpha, max atom move = 0.5 5.78224e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1409 | 5.1409 | 5.1409 | 0.0 | 97.62 Neigh | 0.014553 | 0.014553 | 0.014553 | 0.0 | 0.28 Comm | 0.029011 | 0.029011 | 0.029011 | 0.0 | 0.55 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.01 Other | | 0.08111 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137329 ave 137329 max 137329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137329 Ave neighs/atom = 1183.87 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 : 1796330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796330 -13.802471 -13.802471 0.27858158 -0.18710029 0.26142299 0.76142205 -13.802471 0 1796400 -13.802472 -13.802472 -0.057160632 -0.05551828 -0.03184421 -0.084119407 -13.802472 0 1796500 -13.802472 -13.802472 -0.00036471718 0.0020890718 0.00026796632 -0.0034511896 -13.802472 0 1796600 -13.802472 -13.802472 0.00048913193 0.00086202671 0.00052471629 8.0652785e-05 -13.802472 0 1796683 -13.802472 -13.802472 -1.8501995e-05 3.5457221e-05 1.9838488e-05 -0.00011080169 -13.802472 0 Loop time of 5.23022 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8024714425 -13.8024717882 -13.8024717882 Force two-norm initial, final = 0.00272496 9.61765e-07 Force max component initial, final = 0.00246288 3.58397e-07 Final line search alpha, max atom move = 0.5 1.79198e-07 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1212 | 5.1212 | 5.1212 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028222 | 0.028222 | 0.028222 | 0.0 | 0.54 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.01 Other | | 0.08042 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137335 ave 137335 max 137335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137335 Ave neighs/atom = 1183.92 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1796683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796683 -13.8035 -13.8035 -1.6216555 1.0309643 -1.4614773 -4.4344533 -13.8035 0 1796700 -13.80351 -13.80351 -0.0043150205 -0.92879611 0.84163809 0.074212956 -13.80351 0 1796800 -13.803511 -13.803511 0.13791172 0.21237576 0.059416935 0.14194246 -13.803511 0 1796900 -13.803511 -13.803511 -0.001102264 0.058179552 -0.026853444 -0.0346329 -13.803511 0 1797000 -13.803511 -13.803511 -0.010883119 -0.0050724857 -0.017255254 -0.010321618 -13.803511 0 1797100 -13.803511 -13.803511 -0.00076422428 -0.0016813457 -0.00021337574 -0.00039795138 -13.803511 0 1797200 -13.803511 -13.803511 -5.4137934e-05 -3.8277341e-05 -8.2963338e-05 -4.1173125e-05 -13.803511 0 1797300 -13.803511 -13.803511 -7.5841595e-06 -1.0255195e-05 -3.2026679e-06 -9.2946159e-06 -13.803511 0 1797400 -13.803511 -13.803511 -5.6167905e-07 -1.2457339e-06 2.7759709e-08 -4.67063e-07 -13.803511 0 1797500 -13.803511 -13.803511 1.2225362e-08 2.3707412e-08 3.4094303e-08 -2.112563e-08 -13.803511 0 1797535 -13.803511 -13.803511 5.9087957e-11 -1.0104802e-09 1.3719178e-09 -1.8417363e-10 -13.803511 0 Loop time of 12.6209 on 1 procs for 852 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8034997442 -13.8035112575 -13.8035112575 Force two-norm initial, final = 0.0157521 6.29368e-12 Force max component initial, final = 0.0143437 4.43741e-12 Final line search alpha, max atom move = 1 4.43741e-12 Iterations, force evaluations = 852 1701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.353 | 12.353 | 12.353 | 0.0 | 97.88 Neigh | 0.0037384 | 0.0037384 | 0.0037384 | 0.0 | 0.03 Comm | 0.068099 | 0.068099 | 0.068099 | 0.0 | 0.54 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.01 Other | | 0.1946 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137295 ave 137295 max 137295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137295 Ave neighs/atom = 1183.58 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1797535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797535 -13.805686 -13.805686 -3.3917848 2.2924283 -3.1266834 -9.3410993 -13.805686 0 1797600 -13.805738 -13.805738 0.28528883 0.47283071 0.56251948 -0.17948369 -13.805738 0 1797700 -13.805738 -13.805738 0.0084337156 0.001498796 0.039645901 -0.01584355 -13.805738 0 1797800 -13.805738 -13.805738 0.002106138 0.007409374 0.010249669 -0.011340629 -13.805738 0 1797900 -13.805738 -13.805738 -2.1228277e-05 -0.00023256038 0.00016163202 7.243534e-06 -13.805738 0 1798000 -13.805738 -13.805738 -0.00069806416 -0.00041855383 -0.0011560936 -0.000519545 -13.805738 0 1798100 -13.805738 -13.805738 -0.0002971877 0.00035618082 -0.00052130451 -0.00072643942 -13.805738 0 1798200 -13.805738 -13.805738 0.00046556007 8.4007831e-05 0.0013582299 -4.5557568e-05 -13.805738 0 1798251 -13.805738 -13.805738 -9.3384651e-07 1.2264954e-05 -2.1249477e-07 -1.4853999e-05 -13.805738 0 Loop time of 10.5761 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8056860415 -13.8057382397 -13.8057382397 Force two-norm initial, final = 0.0333164 2.02186e-07 Force max component initial, final = 0.0302132 4.80451e-08 Final line search alpha, max atom move = 0.5 2.40226e-08 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.334 | 10.334 | 10.334 | 0.0 | 97.71 Neigh | 0.021885 | 0.021885 | 0.021885 | 0.0 | 0.21 Comm | 0.056944 | 0.056944 | 0.056944 | 0.0 | 0.54 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.01 Other | | 0.1621 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137319 ave 137319 max 137319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137319 Ave neighs/atom = 1183.78 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 : 1798251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798251 -13.808955 -13.808955 -5.0469373 3.4872304 -4.7933984 -13.834644 -13.808955 0 1798300 -13.809064 -13.809064 0.57408161 0.90565306 0.16827157 0.64832019 -13.809064 0 1798400 -13.809069 -13.809069 0.31338227 -0.25217387 0.30544275 0.88687793 -13.809069 0 1798500 -13.80907 -13.80907 -0.15924433 -0.28983333 -0.12804449 -0.05985516 -13.80907 0 1798600 -13.809071 -13.809071 0.043591113 -0.029300231 0.17745955 -0.017385984 -13.809071 0 1798700 -13.809071 -13.809071 -0.004866961 -0.024496788 0.003897039 0.0059988665 -13.809071 0 1798800 -13.809071 -13.809071 -0.012060063 -0.0091047514 -0.016722936 -0.010352503 -13.809071 0 1798900 -13.809071 -13.809071 -0.0086764562 -0.0065067913 -0.019280194 -0.0002423834 -13.809071 0 1799000 -13.809071 -13.809071 0.0056344093 0.0037666064 0.0081753137 0.0049613077 -13.809071 0 1799100 -13.809071 -13.809071 -0.0008126583 -0.00087657915 -0.00084301534 -0.00071838043 -13.809071 0 1799200 -13.809071 -13.809071 6.4850425e-06 9.4054137e-06 3.7048053e-06 6.3449086e-06 -13.809071 0 1799300 -13.809071 -13.809071 -1.8908676e-07 -2.1498143e-07 -2.5348571e-08 -3.2693028e-07 -13.809071 0 1799357 -13.809071 -13.809071 -2.8330629e-09 -5.9156803e-09 -1.5100563e-10 -2.4325027e-09 -13.809071 0 Loop time of 16.3868 on 1 procs for 1106 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8089554925 -13.8090711512 -13.8090711512 Force two-norm initial, final = 0.0495623 3.15912e-11 Force max component initial, final = 0.0447421 1.91273e-11 Final line search alpha, max atom move = 0.5 9.56366e-12 Iterations, force evaluations = 1106 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.017 | 16.017 | 16.017 | 0.0 | 97.74 Neigh | 0.029224 | 0.029224 | 0.029224 | 0.0 | 0.18 Comm | 0.08774 | 0.08774 | 0.08774 | 0.0 | 0.54 Output | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.00 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.01 Other | | 0.2516 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137247 ave 137247 max 137247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137247 Ave neighs/atom = 1183.16 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 : 1799357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799357 -13.813153 -13.813153 -6.4036407 4.6709426 -6.4256783 -17.456186 -13.813153 0 1799400 -13.813332 -13.813332 -0.19907058 -0.58982056 0.0404202 -0.047811382 -13.813332 0 1799500 -13.813338 -13.813338 -0.12692178 -0.15853286 -0.063959681 -0.15827279 -13.813338 0 1799600 -13.813339 -13.813339 0.063392471 -0.016139819 0.098396161 0.10792107 -13.813339 0 1799700 -13.813339 -13.813339 0.0035223243 -0.053689156 0.024834459 0.039421669 -13.813339 0 1799800 -13.81334 -13.81334 -0.070390322 -0.14332098 0.0038038513 -0.071653833 -13.81334 0 1799900 -13.81334 -13.81334 -0.005593982 -0.026556655 0.036867209 -0.0270925 -13.81334 0 1800000 -13.81334 -13.81334 0.0030738221 0.0013057997 0.0050755812 0.0028400852 -13.81334 0 1800100 -13.81334 -13.81334 0.0056017859 0.0057851695 0.0036956692 0.0073245189 -13.81334 0 1800200 -13.81334 -13.81334 1.0254334e-05 4.445314e-05 0.00011550722 -0.00012919736 -13.81334 0 1800300 -13.81334 -13.81334 -3.9763113e-06 -5.6553677e-06 -4.6084776e-06 -1.6650887e-06 -13.81334 0 1800400 -13.81334 -13.81334 1.9392539e-07 2.3004043e-07 1.4249221e-07 2.0924354e-07 -13.81334 0 1800500 -13.81334 -13.81334 4.6317311e-08 3.2383904e-08 1.3273818e-08 9.3294211e-08 -13.81334 0 1800522 -13.81334 -13.81334 9.8089728e-09 2.2662011e-08 1.5547206e-08 -8.7822981e-09 -13.81334 0 Loop time of 17.2317 on 1 procs for 1165 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8131525835 -13.81333996 -13.81333996 Force two-norm initial, final = 0.0631292 9.97886e-11 Force max component initial, final = 0.0564448 7.32557e-11 Final line search alpha, max atom move = 1 7.32557e-11 Iterations, force evaluations = 1165 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.836 | 16.836 | 16.836 | 0.0 | 97.71 Neigh | 0.0367 | 0.0367 | 0.0367 | 0.0 | 0.21 Comm | 0.092724 | 0.092724 | 0.092724 | 0.0 | 0.54 Output | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.00 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.01 Other | | 0.2644 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137327 ave 137327 max 137327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137327 Ave neighs/atom = 1183.85 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800522 -13.817979 -13.817979 -7.2237029 5.9891126 -7.9861477 -19.674074 -13.817979 0 1800600 -13.818217 -13.818217 0.20096762 0.4446648 0.11491776 0.043320299 -13.818217 0 1800700 -13.818219 -13.818219 0.1257043 0.082182635 0.17061662 0.12431366 -13.818219 0 1800800 -13.81822 -13.81822 0.14666552 0.090833422 0.13209976 0.21706338 -13.81822 0 1800900 -13.818222 -13.818222 -0.016118984 0.091974241 -0.014622719 -0.12570847 -13.818222 0 1801000 -13.818222 -13.818222 0.035002157 0.023969779 0.044155877 0.036880814 -13.818222 0 1801100 -13.818222 -13.818222 8.7603427e-05 -0.013732289 -0.0037908602 0.01778596 -13.818222 0 1801200 -13.818222 -13.818222 -0.008466116 -0.008835297 -0.0095727071 -0.0069903437 -13.818222 0 1801300 -13.818222 -13.818222 -0.00015782167 0.00028795024 0.00016193048 -0.00092334573 -13.818222 0 1801400 -13.818222 -13.818222 4.2661672e-05 2.2173721e-06 -1.6922315e-05 0.00014268996 -13.818222 0 1801500 -13.818222 -13.818222 -5.4212322e-05 -3.1502648e-05 -4.5083102e-05 -8.6051216e-05 -13.818222 0 1801599 -13.818222 -13.818222 3.5768167e-08 -3.9670622e-07 -1.0540665e-07 6.0941736e-07 -13.818222 0 Loop time of 15.9312 on 1 procs for 1077 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8179789835 -13.8182219267 -13.8182219267 Force two-norm initial, final = 0.0725677 1.18271e-08 Force max component initial, final = 0.0636027 2.7569e-09 Final line search alpha, max atom move = 0.5 1.37845e-09 Iterations, force evaluations = 1077 2147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.555 | 15.555 | 15.555 | 0.0 | 97.64 Neigh | 0.04454 | 0.04454 | 0.04454 | 0.0 | 0.28 Comm | 0.086469 | 0.086469 | 0.086469 | 0.0 | 0.54 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.00 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.01 Other | | 0.2435 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137423 ave 137423 max 137423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137423 Ave neighs/atom = 1184.68 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 : 1801599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801599 -13.822908 -13.822908 -7.2508308 7.3418253 -9.3856535 -19.708664 -13.822908 0 1801600 -13.822922 -13.822922 3.6443176 7.8384297 1.818807 1.2757159 -13.822922 0 1801700 -13.823152 -13.823152 0.21649463 0.53727177 -0.28182131 0.39403343 -13.823152 0 1801800 -13.823155 -13.823155 -0.12398434 0.080586808 -0.3037781 -0.14876173 -13.823155 0 1801900 -13.823155 -13.823155 0.15456301 0.17832474 0.19080827 0.094556018 -13.823155 0 1802000 -13.823157 -13.823157 -0.00076470058 -0.0031883928 0.018827916 -0.017933624 -13.823157 0 1802100 -13.823157 -13.823157 -0.0031860919 -0.004215798 -0.001856961 -0.0034855166 -13.823157 0 1802200 -13.823157 -13.823157 -0.0017178619 -0.0031249935 -0.00087684731 -0.0011517448 -13.823157 0 1802300 -13.823157 -13.823157 -0.00020087485 -0.0013793837 0.00047618155 0.00030057762 -13.823157 0 1802305 -13.823157 -13.823157 -3.2926887e-07 9.3632021e-07 -3.1804741e-07 -1.6060794e-06 -13.823157 0 Loop time of 10.5118 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8229080011 -13.823156627 -13.823156627 Force two-norm initial, final = 0.0756525 5.07464e-07 Force max component initial, final = 0.0636993 1.20525e-07 Final line search alpha, max atom move = 0.5 6.02623e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.259 | 10.259 | 10.259 | 0.0 | 97.59 Neigh | 0.033367 | 0.033367 | 0.033367 | 0.0 | 0.32 Comm | 0.057365 | 0.057365 | 0.057365 | 0.0 | 0.55 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.00 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.01 Other | | 0.1615 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137463 ave 137463 max 137463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137463 Ave neighs/atom = 1185.03 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 : 1802305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802305 -13.82709 -13.82709 -6.0519707 8.7620691 -10.408946 -16.509035 -13.82709 0 1802400 -13.827266 -13.827266 -0.048059498 -0.24976252 -0.21116231 0.31674633 -13.827266 0 1802500 -13.827267 -13.827267 -0.055974692 -0.0086951099 -0.025366818 -0.13386215 -13.827267 0 1802600 -13.827267 -13.827267 0.039964176 0.0504402 0.053206438 0.016245891 -13.827267 0 1802700 -13.827267 -13.827267 -0.00050616584 -0.0024862512 0.00067083756 0.00029691614 -13.827267 0 1802800 -13.827267 -13.827267 5.6327345e-05 -1.3068515e-05 2.8845786e-05 0.00015320477 -13.827267 0 1802820 -13.827267 -13.827267 4.3957932e-06 8.8589885e-06 -2.4424192e-06 6.7708104e-06 -13.827267 0 Loop time of 7.70934 on 1 procs for 515 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8270896434 -13.8272670475 -13.8272670475 Force two-norm initial, final = 0.0700517 1.10644e-07 Force max component initial, final = 0.0533455 2.86138e-08 Final line search alpha, max atom move = 0.5 1.43069e-08 Iterations, force evaluations = 515 1029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5005 | 7.5005 | 7.5005 | 0.0 | 97.29 Neigh | 0.0468 | 0.0468 | 0.0468 | 0.0 | 0.61 Comm | 0.042933 | 0.042933 | 0.042933 | 0.0 | 0.56 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.01 Other | | 0.1184 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137527 ave 137527 max 137527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137527 Ave neighs/atom = 1185.58 Neighbor list builds = 25 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 : 1802820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802820 -13.829331 -13.829331 -3.0780477 10.157827 -10.793392 -8.5985779 -13.829331 0 1802900 -13.829384 -13.829384 0.3381077 0.41923925 0.37112053 0.22396331 -13.829384 0 1803000 -13.829386 -13.829386 0.028942677 0.056111852 -0.082113029 0.11282921 -13.829386 0 1803100 -13.829386 -13.829386 -0.034784437 -0.068513237 0.004361109 -0.040201183 -13.829386 0 1803200 -13.829386 -13.829386 -0.0025333508 -0.0096024777 -0.024896819 0.026899245 -13.829386 0 1803300 -13.829386 -13.829386 -0.025304126 -0.022217323 -0.031903173 -0.021791883 -13.829386 0 1803400 -13.829386 -13.829386 -0.000504559 -0.00056976006 0.00094141546 -0.0018853324 -13.829386 0 1803500 -13.829386 -13.829386 1.2000502e-05 6.6464351e-05 1.2147146e-05 -4.2609991e-05 -13.829386 0 1803529 -13.829386 -13.829386 4.4414298e-08 6.0535267e-06 -6.1025864e-06 1.8230264e-07 -13.829386 0 Loop time of 10.5491 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8293309879 -13.8293859304 -13.8293859304 Force two-norm initial, final = 0.0556823 5.18864e-08 Force max component initial, final = 0.0348699 1.9718e-08 Final line search alpha, max atom move = 0.5 9.859e-09 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.321 | 10.321 | 10.321 | 0.0 | 97.84 Neigh | 0.0073748 | 0.0073748 | 0.0073748 | 0.0 | 0.07 Comm | 0.057015 | 0.057015 | 0.057015 | 0.0 | 0.54 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.01 Other | | 0.1624 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137549 ave 137549 max 137549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137549 Ave neighs/atom = 1185.77 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1803529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803529 -13.828335 -13.828335 1.6574751 11.044352 -10.287914 4.2159879 -13.828335 0 1803600 -13.828353 -13.828353 -0.093930364 -0.0984564 -0.0994765 -0.083858192 -13.828353 0 1803700 -13.828354 -13.828354 -0.16658639 -0.14866833 -0.13852158 -0.21256924 -13.828354 0 1803800 -13.828354 -13.828354 -0.0066998662 -0.0028925927 -0.0024071477 -0.014799858 -13.828354 0 1803900 -13.828354 -13.828354 0.00047725073 0.00020708342 0.00053710934 0.00068755941 -13.828354 0 1804000 -13.828354 -13.828354 0.00024585743 0.00021682213 0.00038767798 0.00013307218 -13.828354 0 1804100 -13.828354 -13.828354 0.00031115344 0.0010687273 -0.0016039288 0.0014686617 -13.828354 0 1804176 -13.828354 -13.828354 0.0019205819 0.0022896452 0.0017756222 0.0016964783 -13.828354 0 Loop time of 9.6008 on 1 procs for 647 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8283351927 -13.8283537905 -13.8283537905 Force two-norm initial, final = 0.0507082 1.10008e-05 Force max component initial, final = 0.0356773 7.39503e-06 Final line search alpha, max atom move = 1 7.39503e-06 Iterations, force evaluations = 647 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3917 | 9.3917 | 9.3917 | 0.0 | 97.82 Neigh | 0.0084491 | 0.0084491 | 0.0084491 | 0.0 | 0.09 Comm | 0.051296 | 0.051296 | 0.051296 | 0.0 | 0.53 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.01 Other | | 0.1486 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137517 ave 137517 max 137517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137517 Ave neighs/atom = 1185.49 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 : 1804176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804176 -13.823334 -13.823334 7.6610094 11.062815 -8.793693 20.713906 -13.823334 0 1804200 -13.823554 -13.823554 0.42778018 0.62862456 0.25111427 0.40360171 -13.823554 0 1804300 -13.823584 -13.823584 0.098597806 0.10093841 0.028507992 0.16634701 -13.823584 0 1804400 -13.823584 -13.823584 0.017317585 0.036679423 0.029502226 -0.014228895 -13.823584 0 1804500 -13.823584 -13.823584 -0.0071236581 0.013118579 0.016349039 -0.050838592 -13.823584 0 1804600 -13.823584 -13.823584 0.0024600641 0.0036720408 0.0018024593 0.0019056922 -13.823584 0 1804700 -13.823584 -13.823584 -0.00061825153 0.001683699 -0.00026171146 -0.0032767421 -13.823584 0 1804800 -13.823584 -13.823584 0.00016147125 7.5504473e-05 0.00060182217 -0.0001929129 -13.823584 0 1804900 -13.823584 -13.823584 4.1432301e-06 5.8684975e-06 -4.3043137e-06 1.0865507e-05 -13.823584 0 1805000 -13.823584 -13.823584 1.996348e-07 -3.6818043e-07 6.5079837e-07 3.1628647e-07 -13.823584 0 1805053 -13.823584 -13.823584 -2.471785e-07 -2.2513472e-07 -2.5858658e-07 -2.5781419e-07 -13.823584 0 Loop time of 13.0583 on 1 procs for 877 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8233344897 -13.8235840306 -13.8235840306 Force two-norm initial, final = 0.0822759 2.13757e-09 Force max component initial, final = 0.0669167 8.35729e-10 Final line search alpha, max atom move = 1 8.35729e-10 Iterations, force evaluations = 877 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.755 | 12.755 | 12.755 | 0.0 | 97.68 Neigh | 0.032851 | 0.032851 | 0.032851 | 0.0 | 0.25 Comm | 0.071014 | 0.071014 | 0.071014 | 0.0 | 0.54 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.01 Other | | 0.1983 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137478 ave 137478 max 137478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137478 Ave neighs/atom = 1185.16 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 : 1805053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805053 -13.814717 -13.814717 13.439893 9.7814413 -6.7303084 37.268545 -13.814717 0 1805100 -13.815421 -13.815421 -1.6146964 -6.2307861 0.74563568 0.64106113 -13.815421 0 1805200 -13.815462 -13.815462 -0.0077187924 0.050593267 0.26988924 -0.34363888 -13.815462 0 1805300 -13.815463 -13.815463 0.010673036 -0.020660932 0.00047878124 0.052201258 -13.815463 0 1805400 -13.815464 -13.815464 -0.051006178 0.00046301993 -0.035743473 -0.11773808 -13.815464 0 1805500 -13.815464 -13.815464 0.0056944113 0.041107616 0.011228934 -0.035253316 -13.815464 0 1805600 -13.815464 -13.815464 7.3764553e-05 6.605461e-05 8.5909534e-05 6.9329516e-05 -13.815464 0 1805612 -13.815464 -13.815464 -0.00050445676 -0.00073253843 -0.00085615226 7.5320412e-05 -13.815464 0 Loop time of 8.31242 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 = -13.8147170449 -13.8154635585 -13.8154635585 Force two-norm initial, final = 0.128985 3.66387e-06 Force max component initial, final = 0.120423 2.76787e-06 Final line search alpha, max atom move = 1 2.76787e-06 Iterations, force evaluations = 559 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0882 | 8.0882 | 8.0882 | 0.0 | 97.30 Neigh | 0.051463 | 0.051463 | 0.051463 | 0.0 | 0.62 Comm | 0.046372 | 0.046372 | 0.046372 | 0.0 | 0.56 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.01 Other | | 0.1256 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137390 ave 137390 max 137390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137390 Ave neighs/atom = 1184.4 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 : 1805612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805612 -13.803875 -13.803875 17.667636 7.5422577 -4.5223217 49.982971 -13.803875 0 1805700 -13.805118 -13.805118 -2.1383654 0.49728847 -4.9965603 -1.9158245 -13.805118 0 1805800 -13.805137 -13.805137 -0.033532834 -0.14922616 -0.042680952 0.09130861 -13.805137 0 1805900 -13.805137 -13.805137 0.06301705 0.063791571 0.12415249 0.0011070877 -13.805137 0 1806000 -13.805137 -13.805137 -0.025096698 -0.040531061 -0.0097413629 -0.02501767 -13.805137 0 1806100 -13.805137 -13.805137 -0.0006050873 -0.0040133232 0.013884366 -0.011686304 -13.805137 0 1806200 -13.805137 -13.805137 0.00010184725 0.0010867487 -0.00057896677 -0.00020224018 -13.805137 0 1806300 -13.805137 -13.805137 0.00013927708 0.00013753752 1.5991149e-05 0.00026430256 -13.805137 0 1806321 -13.805137 -13.805137 -3.3796989e-07 4.123986e-07 -4.3316901e-07 -9.9313928e-07 -13.805137 0 Loop time of 10.5266 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8038751067 -13.8051370099 -13.8051370099 Force two-norm initial, final = 0.167563 6.84574e-08 Force max component initial, final = 0.161569 1.35285e-08 Final line search alpha, max atom move = 0.5 6.76423e-09 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.256 | 10.256 | 10.256 | 0.0 | 97.43 Neigh | 0.051117 | 0.051117 | 0.051117 | 0.0 | 0.49 Comm | 0.0587 | 0.0587 | 0.0587 | 0.0 | 0.56 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.01 Other | | 0.1603 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137302 ave 137302 max 137302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137302 Ave neighs/atom = 1183.64 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 : 1806321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806321 -13.792344 -13.792344 19.653108 4.8495957 -2.7606731 56.8704 -13.792344 0 1806400 -13.793881 -13.793881 2.4228422 1.7982116 3.5810217 1.8892933 -13.793881 0 1806500 -13.793901 -13.793901 -0.085785646 -0.063677527 -0.079219303 -0.11446011 -13.793901 0 1806600 -13.793902 -13.793902 0.026023231 -0.024427295 -0.11972487 0.22222185 -13.793902 0 1806700 -13.793903 -13.793903 0.010037895 -0.12880993 0.24324596 -0.084322342 -13.793903 0 1806800 -13.793903 -13.793903 -0.01015069 -0.018573955 0.0015909316 -0.013469045 -13.793903 0 1806900 -13.793903 -13.793903 -0.00068332103 -0.0011209644 -0.00010802366 -0.00082097508 -13.793903 0 1806950 -13.793903 -13.793903 -0.00081302397 -0.001466987 -4.0121722e-05 -0.00093196317 -13.793903 0 Loop time of 9.39839 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7923436702 -13.7939033081 -13.7939033081 Force two-norm initial, final = 0.188725 6.08001e-06 Force max component initial, final = 0.183927 4.74777e-06 Final line search alpha, max atom move = 1 4.74777e-06 Iterations, force evaluations = 629 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0923 | 9.0923 | 9.0923 | 0.0 | 96.74 Neigh | 0.10746 | 0.10746 | 0.10746 | 0.0 | 1.14 Comm | 0.054661 | 0.054661 | 0.054661 | 0.0 | 0.58 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.01 Other | | 0.1432 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137102 ave 137102 max 137102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137102 Ave neighs/atom = 1181.91 Neighbor list builds = 59 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1806950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806950 -13.781185 -13.781185 19.76332 2.3612709 -1.4616055 58.390294 -13.781185 0 1807000 -13.782721 -13.782721 1.7550969 3.2791641 2.1586103 -0.17248362 -13.782721 0 1807100 -13.782755 -13.782755 -0.58396398 -1.1545458 -1.0391615 0.44181535 -13.782755 0 1807200 -13.782764 -13.782764 -0.15763126 0.12170833 -0.79967428 0.20507218 -13.782764 0 1807300 -13.782771 -13.782771 0.57132314 0.91788042 0.67191939 0.12416962 -13.782771 0 1807400 -13.78278 -13.78278 -0.27705647 -0.36329953 -0.34641712 -0.12145276 -13.78278 0 1807500 -13.78278 -13.78278 0.038088546 0.0041740099 -0.0080222713 0.1181139 -13.78278 0 1807600 -13.78278 -13.78278 0.014257387 0.028939399 0.023377209 -0.0095444463 -13.78278 0 1807700 -13.78278 -13.78278 0.0019409723 -0.029680563 0.01319896 0.02230452 -13.78278 0 1807800 -13.78278 -13.78278 0.0015463088 -0.0062547444 0.0038764536 0.0070172171 -13.78278 0 1807900 -13.78278 -13.78278 0.0068937598 -0.0048447757 0.0087974051 0.01672865 -13.78278 0 1808000 -13.78278 -13.78278 0.00015588319 -0.0034332224 0.0016809813 0.0022198906 -13.78278 0 1808100 -13.78278 -13.78278 -0.0004847937 0.0001698497 -0.00037479531 -0.0012494355 -13.78278 0 1808200 -13.78278 -13.78278 5.8800847e-05 9.5524577e-05 2.1167342e-05 5.9710624e-05 -13.78278 0 1808300 -13.78278 -13.78278 -5.7421707e-09 -8.41951e-07 5.2356403e-07 3.0116046e-07 -13.78278 0 1808358 -13.78278 -13.78278 -2.4864892e-09 -3.232558e-09 -1.9019474e-09 -2.3249622e-09 -13.78278 0 Loop time of 20.8496 on 1 procs for 1408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7811849084 -13.7827798983 -13.7827798983 Force two-norm initial, final = 0.193067 5.3431e-10 Force max component initial, final = 0.188954 1.37557e-10 Final line search alpha, max atom move = 0.5 6.87786e-11 Iterations, force evaluations = 1408 2812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.351 | 20.351 | 20.351 | 0.0 | 97.61 Neigh | 0.058999 | 0.058999 | 0.058999 | 0.0 | 0.28 Comm | 0.11641 | 0.11641 | 0.11641 | 0.0 | 0.56 Output | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.00 Modify | 0.0012124 | 0.0012124 | 0.0012124 | 0.0 | 0.01 Other | | 0.3212 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137030 ave 137030 max 137030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137030 Ave neighs/atom = 1181.29 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 : 1808358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808358 -13.770954 -13.770954 18.568695 0.38116308 -0.70378155 56.028703 -13.770954 0 1808400 -13.772327 -13.772327 -3.4399309 -4.6703658 -3.0398148 -2.6096121 -13.772327 0 1808500 -13.7724 -13.7724 0.022329489 -0.13872839 0.0069180836 0.19879877 -13.7724 0 1808600 -13.7724 -13.7724 -0.012223422 -0.046080488 -0.097100818 0.10651104 -13.7724 0 1808700 -13.7724 -13.7724 -0.035527732 -0.04617678 -0.1249965 0.064590086 -13.7724 0 1808800 -13.7724 -13.7724 -0.010890355 -0.013771901 -0.014044526 -0.0048546393 -13.7724 0 1808900 -13.7724 -13.7724 -2.3507084e-05 -2.9005483e-05 -0.00011182327 7.0307496e-05 -13.7724 0 1809000 -13.7724 -13.7724 3.2659703e-05 3.6254218e-05 -1.5884813e-05 7.7609703e-05 -13.7724 0 1809064 -13.7724 -13.7724 9.5785851e-10 -2.1728299e-08 2.9193092e-08 -4.5912168e-09 -13.7724 0 Loop time of 10.5012 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7709544762 -13.7724002096 -13.7724002096 Force two-norm initial, final = 0.185068 3.86282e-09 Force max component initial, final = 0.181425 1.19902e-09 Final line search alpha, max atom move = 0.5 5.99508e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.228 | 10.228 | 10.228 | 0.0 | 97.40 Neigh | 0.051337 | 0.051337 | 0.051337 | 0.0 | 0.49 Comm | 0.058845 | 0.058845 | 0.058845 | 0.0 | 0.56 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.01 Other | | 0.1618 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137048 ave 137048 max 137048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137048 Ave neighs/atom = 1181.45 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 : 1809064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809064 -13.76188 -13.76188 16.751528 -0.92769128 -0.22872404 51.411 -13.76188 0 1809100 -13.763009 -13.763009 -7.0289211 -12.665796 3.4380431 -11.85901 -13.763009 0 1809200 -13.763083 -13.763083 0.42197896 0.45345461 0.43958141 0.37290085 -13.763083 0 1809300 -13.763085 -13.763085 0.086495868 0.17273342 0.025393522 0.061360667 -13.763085 0 1809400 -13.763087 -13.763087 0.094831998 0.0032786195 0.14451502 0.13670236 -13.763087 0 1809500 -13.763089 -13.763089 0.029124973 0.042234044 0.076815879 -0.031675005 -13.763089 0 1809600 -13.763089 -13.763089 0.12703103 0.045984898 0.22961128 0.1054969 -13.763089 0 1809700 -13.763089 -13.763089 0.039396884 0.058871976 0.014082425 0.045236251 -13.763089 0 1809800 -13.76309 -13.76309 0.079786169 0.067034301 0.10246776 0.06985645 -13.76309 0 1809900 -13.76309 -13.76309 -0.00086923978 -0.00098790481 -0.0018080342 0.0001882197 -13.76309 0 1810000 -13.76309 -13.76309 -0.00018194755 -0.00011650885 4.4851396e-05 -0.00047418518 -13.76309 0 1810072 -13.76309 -13.76309 0.00051495171 0.00050292636 0.00025944861 0.00078248015 -13.76309 0 Loop time of 14.9409 on 1 procs for 1008 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7618804683 -13.7630896399 -13.7630896399 Force two-norm initial, final = 0.169823 3.14763e-06 Force max component initial, final = 0.166574 2.5352e-06 Final line search alpha, max atom move = 1 2.5352e-06 Iterations, force evaluations = 1008 2015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.598 | 14.598 | 14.598 | 0.0 | 97.70 Neigh | 0.029351 | 0.029351 | 0.029351 | 0.0 | 0.20 Comm | 0.081647 | 0.081647 | 0.081647 | 0.0 | 0.55 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.00 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.01 Other | | 0.2311 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136941 ave 136941 max 136941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136941 Ave neighs/atom = 1180.53 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 : 1810072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810072 -13.754024 -13.754024 14.607499 -1.7463015 0.007554089 45.561243 -13.754024 0 1810100 -13.754885 -13.754885 0.47054923 0.58677057 -0.19672526 1.0216024 -13.754885 0 1810200 -13.754975 -13.754975 0.092231393 0.070993334 0.1358245 0.069876346 -13.754975 0 1810300 -13.754975 -13.754975 0.048818078 0.097703691 0.036905498 0.011845046 -13.754975 0 1810400 -13.754975 -13.754975 0.015423645 0.018014588 5.1330242e-05 0.028205017 -13.754975 0 1810500 -13.754975 -13.754975 0.00015230167 0.0042915748 -0.0064452944 0.0026106246 -13.754975 0 1810600 -13.754975 -13.754975 -0.00043374293 -0.00061472677 -0.00056583349 -0.00012066852 -13.754975 0 1810671 -13.754975 -13.754975 0.00015183565 -1.0011327e-05 0.00015513022 0.00031038806 -13.754975 0 Loop time of 8.90513 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 = -13.7540240263 -13.7549753949 -13.7549753949 Force two-norm initial, final = 0.150588 1.13218e-06 Force max component initial, final = 0.147706 1.00624e-06 Final line search alpha, max atom move = 1 1.00624e-06 Iterations, force evaluations = 599 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6581 | 8.6581 | 8.6581 | 0.0 | 97.23 Neigh | 0.057964 | 0.057964 | 0.057964 | 0.0 | 0.65 Comm | 0.050717 | 0.050717 | 0.050717 | 0.0 | 0.57 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.00 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.01 Other | | 0.1376 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136869 ave 136869 max 136869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136869 Ave neighs/atom = 1179.91 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 : 1810671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810671 -13.747366 -13.747366 12.470239 -2.0707881 0.12339208 39.358112 -13.747366 0 1810700 -13.74802 -13.74802 -0.47754643 1.4403117 -1.1375503 -1.7354007 -13.74802 0 1810800 -13.748077 -13.748077 -0.16352671 -0.026188999 -0.25395039 -0.21044075 -13.748077 0 1810900 -13.748077 -13.748077 0.0010635322 -0.0091069866 -0.00021477952 0.012512363 -13.748077 0 1811000 -13.748077 -13.748077 0.024166943 0.017375863 0.031182336 0.023942629 -13.748077 0 1811100 -13.748077 -13.748077 0.012385312 0.022900348 0.015234216 -0.00097862615 -13.748077 0 1811200 -13.748077 -13.748077 0.0013753393 0.0017134869 0.0010907689 0.0013217622 -13.748077 0 1811300 -13.748077 -13.748077 0.00025409975 0.00048468663 -9.7946221e-05 0.00037555884 -13.748077 0 1811387 -13.748077 -13.748077 4.8257296e-05 0.00011223217 4.1746343e-05 -9.2066287e-06 -13.748077 0 Loop time of 10.5823 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7473660561 -13.7480771651 -13.7480771651 Force two-norm initial, final = 0.130161 4.63572e-07 Force max component initial, final = 0.127662 3.64227e-07 Final line search alpha, max atom move = 0.5 1.82113e-07 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.307 | 10.307 | 10.307 | 0.0 | 97.40 Neigh | 0.054352 | 0.054352 | 0.054352 | 0.0 | 0.51 Comm | 0.058497 | 0.058497 | 0.058497 | 0.0 | 0.55 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.01 Other | | 0.1617 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136749 ave 136749 max 136749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136749 Ave neighs/atom = 1178.87 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 : 1811387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811387 -13.741858 -13.741858 10.305468 -2.1305175 0.17845054 32.868472 -13.741858 0 1811400 -13.74226 -13.74226 0.39653809 0.69278885 0.7120811 -0.21525567 -13.74226 0 1811500 -13.742353 -13.742353 0.31906477 -0.46620519 0.84580336 0.57759615 -13.742353 0 1811600 -13.742356 -13.742356 -0.17533067 0.1044499 -0.42604732 -0.20439459 -13.742356 0 1811700 -13.742357 -13.742357 -0.052388818 -0.16438759 -0.20237065 0.20959178 -13.742357 0 1811800 -13.74236 -13.74236 -0.037056256 -0.041450847 -0.025288157 -0.044429764 -13.74236 0 1811900 -13.74236 -13.74236 0.0048856057 0.027758122 -0.0096840756 -0.0034172295 -13.74236 0 1812000 -13.74236 -13.74236 0.010556325 0.017726819 0.0040149168 0.0099272403 -13.74236 0 1812100 -13.74236 -13.74236 -0.0046694884 -0.0047042432 -0.005145933 -0.0041582889 -13.74236 0 1812200 -13.74236 -13.74236 0.00089750903 0.00056854241 0.0015364994 0.0005874853 -13.74236 0 1812288 -13.74236 -13.74236 -5.479619e-05 -3.360192e-05 -7.6712206e-05 -5.4074444e-05 -13.74236 0 Loop time of 13.322 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 = -13.7418576654 -13.7423596115 -13.7423596115 Force two-norm initial, final = 0.108788 3.3506e-07 Force max component initial, final = 0.106662 2.49028e-07 Final line search alpha, max atom move = 1 2.49028e-07 Iterations, force evaluations = 901 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.002 | 13.002 | 13.002 | 0.0 | 97.59 Neigh | 0.043659 | 0.043659 | 0.043659 | 0.0 | 0.33 Comm | 0.07229 | 0.07229 | 0.07229 | 0.0 | 0.54 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.00 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.01 Other | | 0.2035 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136741 ave 136741 max 136741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136741 Ave neighs/atom = 1178.8 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 : 1812288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812288 -13.737432 -13.737432 8.2376174 -2.0039131 0.17043811 26.546327 -13.737432 0 1812300 -13.737697 -13.737697 0.44254455 0.4370252 0.39866044 0.49194801 -13.737697 0 1812400 -13.737762 -13.737762 0.43263712 1.045037 -0.23938274 0.49225708 -13.737762 0 1812500 -13.737764 -13.737764 0.011209316 -0.014613165 0.02209826 0.026142854 -13.737764 0 1812600 -13.737764 -13.737764 -0.045428944 -0.03228679 -0.097641119 -0.0063589223 -13.737764 0 1812700 -13.737764 -13.737764 0.00068196583 0.0001439832 0.00094658378 0.00095533051 -13.737764 0 1812800 -13.737764 -13.737764 -9.9785291e-05 -0.00069454408 -0.0011562995 0.0015514877 -13.737764 0 1812900 -13.737764 -13.737764 -1.0453775e-05 -1.0575522e-05 -1.1658077e-05 -9.1277266e-06 -13.737764 0 1813000 -13.737764 -13.737764 4.1840833e-07 6.2811953e-07 3.5922009e-07 2.6788537e-07 -13.737764 0 1813100 -13.737764 -13.737764 -7.6581169e-08 1.46237e-07 1.3105449e-07 -5.07035e-07 -13.737764 0 1813200 -13.737764 -13.737764 -4.3898847e-09 -5.0002222e-09 -4.4995479e-09 -3.6698841e-09 -13.737764 0 1813300 -13.737764 -13.737764 6.1608166e-11 3.9217627e-11 -2.1561937e-11 1.6716881e-10 -13.737764 0 1813377 -13.737764 -13.737764 3.7501227e-11 -1.5758954e-12 9.8504857e-11 1.5574718e-11 -13.737764 0 Loop time of 16.0675 on 1 procs for 1089 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7374324416 -13.7377639758 -13.7377639758 Force two-norm initial, final = 0.0879337 3.43931e-13 Force max component initial, final = 0.0861802 3.1988e-13 Final line search alpha, max atom move = 1 3.1988e-13 Iterations, force evaluations = 1089 2175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.7 | 15.7 | 15.7 | 0.0 | 97.72 Neigh | 0.032604 | 0.032604 | 0.032604 | 0.0 | 0.20 Comm | 0.086641 | 0.086641 | 0.086641 | 0.0 | 0.54 Output | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.00 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.01 Other | | 0.2465 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136741 ave 136741 max 136741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136741 Ave neighs/atom = 1178.8 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 : 1813377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813377 -13.734031 -13.734031 6.2994395 -1.6842178 0.14947981 20.433057 -13.734031 0 1813400 -13.734208 -13.734208 1.8080368 3.9901027 0.35515317 1.0788545 -13.734208 0 1813500 -13.73423 -13.73423 -0.0073273632 0.010061531 -0.0048603861 -0.027183235 -13.73423 0 1813600 -13.734231 -13.734231 0.089633377 0.090758606 0.08952901 0.088612516 -13.734231 0 1813700 -13.734231 -13.734231 -0.010888048 -0.033673734 -0.03013143 0.031141021 -13.734231 0 1813800 -13.734231 -13.734231 0.00063259196 -0.0030057156 0.0041462659 0.00075722556 -13.734231 0 1813900 -13.734231 -13.734231 0.00031888529 -0.00019514512 0.00015650006 0.00099530092 -13.734231 0 1814000 -13.734231 -13.734231 0.00013384452 5.1385934e-05 0.00020635224 0.0001437954 -13.734231 0 1814082 -13.734231 -13.734231 6.6726249e-08 -2.2247704e-07 1.7121658e-06 -1.28951e-06 -13.734231 0 Loop time of 10.444 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7340314224 -13.7342306528 -13.7342306528 Force two-norm initial, final = 0.0677243 8.70168e-09 Force max component initial, final = 0.0663557 5.56149e-09 Final line search alpha, max atom move = 0.5 2.78075e-09 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.183 | 10.183 | 10.183 | 0.0 | 97.50 Neigh | 0.043364 | 0.043364 | 0.043364 | 0.0 | 0.42 Comm | 0.057032 | 0.057032 | 0.057032 | 0.0 | 0.55 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.01 Other | | 0.1597 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136749 ave 136749 max 136749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136749 Ave neighs/atom = 1178.87 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 : 1814082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814082 -13.731606 -13.731606 4.4639336 -1.2627691 0.11142519 14.543145 -13.731606 0 1814100 -13.731694 -13.731694 0.11891097 -2.3602806 2.0382816 0.67873191 -13.731694 0 1814200 -13.731709 -13.731709 -0.01100849 0.029730109 -0.026785977 -0.035969602 -13.731709 0 1814300 -13.731709 -13.731709 0.0048504631 0.035820671 -6.0641883e-06 -0.021263217 -13.731709 0 1814400 -13.731709 -13.731709 0.0038703703 0.025937443 -0.0091486607 -0.005177671 -13.731709 0 1814500 -13.731709 -13.731709 -0.002448302 -0.0027301982 -0.0021944737 -0.0024202342 -13.731709 0 1814600 -13.731709 -13.731709 -0.00038814878 -0.00075053452 0.00066512424 -0.0010790361 -13.731709 0 1814700 -13.731709 -13.731709 -5.1298309e-08 -8.2226647e-06 1.1725499e-05 -3.6567293e-06 -13.731709 0 1814800 -13.731709 -13.731709 -1.786339e-07 -1.7700708e-07 -1.7265362e-07 -1.8624101e-07 -13.731709 0 1814815 -13.731709 -13.731709 -6.800055e-08 -1.0757542e-07 -4.8056562e-08 -4.8369673e-08 -13.731709 0 Loop time of 10.8363 on 1 procs for 733 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7316063121 -13.7317088484 -13.7317088484 Force two-norm initial, final = 0.0482234 5.80069e-10 Force max component initial, final = 0.0472406 3.49508e-10 Final line search alpha, max atom move = 0.5 1.74754e-10 Iterations, force evaluations = 733 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.59 | 10.59 | 10.59 | 0.0 | 97.73 Neigh | 0.018383 | 0.018383 | 0.018383 | 0.0 | 0.17 Comm | 0.059147 | 0.059147 | 0.059147 | 0.0 | 0.55 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.01 Other | | 0.1676 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136669 ave 136669 max 136669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136669 Ave neighs/atom = 1178.18 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 : 1814815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814815 -13.73012 -13.73012 2.7325354 -0.78249843 0.078723197 8.9013815 -13.73012 0 1814900 -13.730158 -13.730158 0.027560078 0.067592049 0.21103913 -0.19595095 -13.730158 0 1815000 -13.730159 -13.730159 0.0082994803 0.079179762 -0.073822383 0.019541062 -13.730159 0 1815100 -13.730159 -13.730159 0.010028632 0.023820871 -0.014549922 0.020814948 -13.730159 0 1815200 -13.730159 -13.730159 0.018322769 0.044664234 -0.011950669 0.02225474 -13.730159 0 1815300 -13.730159 -13.730159 0.012919957 0.028778487 0.0057607791 0.0042206061 -13.730159 0 1815400 -13.730159 -13.730159 -2.8693142e-05 0.0024960544 -0.0022428084 -0.00033932542 -13.730159 0 1815500 -13.730159 -13.730159 -9.9125012e-05 -5.6718858e-05 -9.2433536e-05 -0.00014822264 -13.730159 0 1815527 -13.730159 -13.730159 4.3056989e-05 4.2624728e-05 4.4814129e-05 4.173211e-05 -13.730159 0 Loop time of 10.5319 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7301198076 -13.7301587556 -13.7301587556 Force two-norm initial, final = 0.0295185 4.87229e-07 Force max component initial, final = 0.0289198 1.45612e-07 Final line search alpha, max atom move = 0.5 7.28062e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.292 | 10.292 | 10.292 | 0.0 | 97.72 Neigh | 0.018515 | 0.018515 | 0.018515 | 0.0 | 0.18 Comm | 0.05766 | 0.05766 | 0.05766 | 0.0 | 0.55 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.01 Other | | 0.1627 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136661 ave 136661 max 136661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136661 Ave neighs/atom = 1178.11 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 : 1815527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815527 -13.72955 -13.72955 1.0207466 -0.29457668 -0.030087987 3.3869044 -13.72955 0 1815600 -13.729556 -13.729556 -0.12941137 0.023970425 -0.19882896 -0.21337557 -13.729556 0 1815700 -13.729556 -13.729556 -0.028489686 -0.072958587 0.01225179 -0.02476226 -13.729556 0 1815800 -13.729556 -13.729556 -0.019076928 0.000473442 -0.033234269 -0.024469957 -13.729556 0 1815900 -13.729556 -13.729556 0.0031554914 0.0030923039 0.003416751 0.0029574194 -13.729556 0 1816000 -13.729556 -13.729556 -4.4927209e-05 -0.00059564302 -0.00018128189 0.00064214328 -13.729556 0 1816100 -13.729556 -13.729556 -0.00027830374 -0.00064472099 -4.3803441e-05 -0.00014638678 -13.729556 0 1816200 -13.729556 -13.729556 -1.7307452e-06 -6.0907978e-06 5.0440842e-06 -4.1455219e-06 -13.729556 0 1816267 -13.729556 -13.729556 8.1442721e-08 -7.8782405e-08 -1.297493e-07 4.5285986e-07 -13.729556 0 Loop time of 10.9184 on 1 procs for 740 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7295501519 -13.7295559927 -13.7295559927 Force two-norm initial, final = 0.0112353 2.21207e-09 Force max component initial, final = 0.011005 1.47147e-09 Final line search alpha, max atom move = 1 1.47147e-09 Iterations, force evaluations = 740 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.682 | 10.682 | 10.682 | 0.0 | 97.83 Neigh | 0.0073113 | 0.0073113 | 0.0073113 | 0.0 | 0.07 Comm | 0.058546 | 0.058546 | 0.058546 | 0.0 | 0.54 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.01 Other | | 0.1701 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136743 ave 136743 max 136743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136743 Ave neighs/atom = 1178.82 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816267 -13.729888 -13.729888 -0.60860033 0.14055008 -0.049325654 -1.9170254 -13.729888 0 1816300 -13.72989 -13.72989 -0.054512165 -0.078224453 -0.0070741346 -0.078237908 -13.72989 0 1816400 -13.72989 -13.72989 -0.0058238487 -0.0052146836 -0.0089689033 -0.0032879592 -13.72989 0 1816500 -13.72989 -13.72989 -0.0011081093 -0.00085751797 -0.00080338928 -0.0016634206 -13.72989 0 1816600 -13.72989 -13.72989 -0.00047894857 -0.00025392292 -0.00050490672 -0.00067801607 -13.72989 0 1816700 -13.72989 -13.72989 0.0023846491 0.0022568297 0.0033740373 0.0015230803 -13.72989 0 1816800 -13.72989 -13.72989 0.0001306561 0.00016182858 0.00012669803 0.00010344168 -13.72989 0 1816900 -13.72989 -13.72989 1.4337547e-05 2.9736727e-06 1.185632e-05 2.8182648e-05 -13.72989 0 1816978 -13.72989 -13.72989 2.2478028e-09 2.1644669e-07 7.2833522e-08 -2.825368e-07 -13.72989 0 Loop time of 10.4976 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7298883105 -13.7298901234 -13.7298901234 Force two-norm initial, final = 0.00634795 3.98486e-09 Force max component initial, final = 0.00622925 9.18084e-10 Final line search alpha, max atom move = 0.5 4.59042e-10 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.275 | 10.275 | 10.275 | 0.0 | 97.88 Neigh | 0.003732 | 0.003732 | 0.003732 | 0.0 | 0.04 Comm | 0.055827 | 0.055827 | 0.055827 | 0.0 | 0.53 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.01 Other | | 0.1621 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136743 ave 136743 max 136743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136743 Ave neighs/atom = 1178.82 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816978 -13.731141 -13.731141 -2.1215763 0.68368285 -0.064484707 -6.983927 -13.731141 0 1817000 -13.731162 -13.731162 0.45089834 0.920138 1.0421721 -0.60961505 -13.731162 0 1817100 -13.731166 -13.731166 -0.026149401 -0.081248416 0.11168651 -0.1088863 -13.731166 0 1817200 -13.731166 -13.731166 -0.001106119 0.052909056 -0.17301572 0.1167883 -13.731166 0 1817300 -13.731167 -13.731167 0.01029387 0.013546571 0.039090851 -0.021755813 -13.731167 0 1817400 -13.731167 -13.731167 0.030540819 0.028364692 0.032912105 0.030345659 -13.731167 0 1817500 -13.731167 -13.731167 -0.0099308405 -0.019048866 -0.0053353034 -0.0054083516 -13.731167 0 1817600 -13.731167 -13.731167 0.0081221904 0.013813149 0.0043067758 0.0062466467 -13.731167 0 1817700 -13.731167 -13.731167 -0.0064903784 -0.0077503894 0.00068797609 -0.012408722 -13.731167 0 1817800 -13.731167 -13.731167 -0.0020938244 -0.0036951619 -0.0040708354 0.0014845242 -13.731167 0 1817900 -13.731167 -13.731167 -0.00021139608 0.00018875661 -0.00029487363 -0.00052807123 -13.731167 0 1818000 -13.731167 -13.731167 -5.074636e-05 -0.0001151375 2.3754518e-05 -6.0856097e-05 -13.731167 0 1818050 -13.731167 -13.731167 6.3339689e-08 5.8189328e-06 -4.6030837e-06 -1.02583e-06 -13.731167 0 Loop time of 15.8108 on 1 procs for 1072 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7311408793 -13.7311665267 -13.7311665267 Force two-norm initial, final = 0.0231881 3.16944e-08 Force max component initial, final = 0.0226932 1.89058e-08 Final line search alpha, max atom move = 0.5 9.45291e-09 Iterations, force evaluations = 1072 2139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.468 | 15.468 | 15.468 | 0.0 | 97.83 Neigh | 0.01088 | 0.01088 | 0.01088 | 0.0 | 0.07 Comm | 0.084929 | 0.084929 | 0.084929 | 0.0 | 0.54 Output | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.00 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.01 Other | | 0.2456 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136639 ave 136639 max 136639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136639 Ave neighs/atom = 1177.92 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 : 1818050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818050 -13.733329 -13.733329 -3.7059805 1.0740217 -0.10317657 -12.088787 -13.733329 0 1818100 -13.733403 -13.733403 1.1631888 0.80580865 1.5477617 1.1359959 -13.733403 0 1818200 -13.733406 -13.733406 -0.043358739 -0.0049714373 -0.16460502 0.039500241 -13.733406 0 1818300 -13.733406 -13.733406 0.029674057 0.08262056 -0.041416317 0.047817929 -13.733406 0 1818400 -13.733407 -13.733407 0.04455111 0.073469654 0.036943092 0.023240585 -13.733407 0 1818500 -13.733407 -13.733407 -0.022124635 -0.045397647 -0.017387183 -0.003589074 -13.733407 0 1818600 -13.733407 -13.733407 0.013804048 0.022214179 0.019318298 -0.00012033333 -13.733407 0 1818700 -13.733407 -13.733407 -0.00026308176 -0.00031168353 -0.00059022778 0.00011266603 -13.733407 0 1818800 -13.733407 -13.733407 1.4292993e-06 -7.9071659e-06 1.0269011e-06 1.1168163e-05 -13.733407 0 1818900 -13.733407 -13.733407 2.0144188e-06 6.5346031e-06 -1.7671258e-06 1.2757791e-06 -13.733407 0 1819000 -13.733407 -13.733407 4.6278085e-10 1.4535362e-09 9.655207e-10 -1.0307144e-09 -13.733407 0 1819052 -13.733407 -13.733407 4.6853689e-11 6.7610653e-11 -5.4946063e-11 1.2789648e-10 -13.733407 0 Loop time of 14.7326 on 1 procs for 1002 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7333290575 -13.7334066397 -13.7334066397 Force two-norm initial, final = 0.0400951 7.59501e-13 Force max component initial, final = 0.039277 4.15539e-13 Final line search alpha, max atom move = 1 4.15539e-13 Iterations, force evaluations = 1002 2001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.414 | 14.414 | 14.414 | 0.0 | 97.84 Neigh | 0.010838 | 0.010838 | 0.010838 | 0.0 | 0.07 Comm | 0.078801 | 0.078801 | 0.078801 | 0.0 | 0.53 Output | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.00 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.01 Other | | 0.2272 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136663 ave 136663 max 136663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136663 Ave neighs/atom = 1178.13 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1819052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819052 -13.736487 -13.736487 -5.2712192 1.4386815 -0.17181818 -17.080521 -13.736487 0 1819100 -13.73664 -13.73664 0.15583437 -0.24232861 1.5318753 -0.82204355 -13.73664 0 1819200 -13.736645 -13.736645 -0.013786611 -0.020864062 0.013689516 -0.034185286 -13.736645 0 1819300 -13.736645 -13.736645 -0.011478832 -0.050213829 0.0014463456 0.014330987 -13.736645 0 1819400 -13.736645 -13.736645 -0.0052893477 -0.0071706359 -0.014666601 0.0059691934 -13.736645 0 1819500 -13.736645 -13.736645 -1.1035969e-05 4.7251563e-05 -2.1408665e-05 -5.8950805e-05 -13.736645 0 1819600 -13.736645 -13.736645 -2.7965057e-05 -3.3682269e-05 5.5324197e-05 -0.0001055371 -13.736645 0 1819661 -13.736645 -13.736645 -1.4811924e-06 -1.6774912e-07 -7.40404e-07 -3.5354242e-06 -13.736645 0 Loop time of 9.01579 on 1 procs for 609 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7364872481 -13.7366451145 -13.7366451145 Force two-norm initial, final = 0.0566271 1.67939e-08 Force max component initial, final = 0.0554861 1.14848e-08 Final line search alpha, max atom move = 0.5 5.74239e-09 Iterations, force evaluations = 609 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8029 | 8.8029 | 8.8029 | 0.0 | 97.64 Neigh | 0.025149 | 0.025149 | 0.025149 | 0.0 | 0.28 Comm | 0.048783 | 0.048783 | 0.048783 | 0.0 | 0.54 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.00 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.01 Other | | 0.1382 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136743 ave 136743 max 136743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136743 Ave neighs/atom = 1178.82 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 : 1819661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819661 -13.740663 -13.740663 -6.8459876 1.6518868 -0.17585502 -22.013995 -13.740663 0 1819700 -13.740913 -13.740913 -0.11360223 -0.27726457 -0.039448094 -0.024094025 -13.740913 0 1819800 -13.740929 -13.740929 -0.18099609 -0.21481879 -0.23614969 -0.09201979 -13.740929 0 1819900 -13.74093 -13.74093 0.070668816 0.2347849 0.055616833 -0.078395285 -13.74093 0 1820000 -13.74093 -13.74093 0.024483352 0.034122161 -0.053459658 0.092787553 -13.74093 0 1820100 -13.74093 -13.74093 0.087092131 0.071698252 0.080810159 0.10876798 -13.74093 0 1820200 -13.74093 -13.74093 0.00017624749 7.7912589e-05 0.00013560003 0.00031522984 -13.74093 0 1820300 -13.74093 -13.74093 -7.4226585e-05 -0.00047436591 -0.00040539751 0.00065708367 -13.74093 0 1820397 -13.74093 -13.74093 3.7594519e-08 3.318127e-07 -1.8594012e-07 -3.3089017e-08 -13.74093 0 Loop time of 10.8535 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7406625381 -13.740930057 -13.740930057 Force two-norm initial, final = 0.072925 6.63622e-09 Force max component initial, final = 0.0714955 1.43201e-09 Final line search alpha, max atom move = 0.5 7.16006e-10 Iterations, force evaluations = 736 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.58 | 10.58 | 10.58 | 0.0 | 97.48 Neigh | 0.046616 | 0.046616 | 0.046616 | 0.0 | 0.43 Comm | 0.059704 | 0.059704 | 0.059704 | 0.0 | 0.55 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.01 Other | | 0.1664 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136831 ave 136831 max 136831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136831 Ave neighs/atom = 1179.58 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 : 1820397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820397 -13.745912 -13.745912 -8.414681 1.7855517 -0.18280491 -26.84679 -13.745912 0 1820400 -13.74594 -13.74594 2.2132547 -5.7093822 -2.6513389 15.000485 -13.74594 0 1820500 -13.746313 -13.746313 -0.5251201 -0.069863838 -1.0234909 -0.48200553 -13.746313 0 1820600 -13.746319 -13.746319 0.074272097 0.073139482 0.094045629 0.055631181 -13.746319 0 1820700 -13.746319 -13.746319 -0.0043857479 -0.026103994 -0.027477485 0.040424235 -13.746319 0 1820800 -13.746319 -13.746319 0.0027316227 0.0045107822 0.014360296 -0.01067621 -13.746319 0 1820900 -13.746319 -13.746319 0.00018566459 0.0011811459 0.0040183095 -0.0046424617 -13.746319 0 1821000 -13.746319 -13.746319 -0.0048193491 -0.0053190382 -0.0031577229 -0.0059812861 -13.746319 0 1821100 -13.746319 -13.746319 0.00035401212 0.0013184478 0.00062701392 -0.0008834254 -13.746319 0 1821200 -13.746319 -13.746319 3.6202668e-05 -0.00012616072 -6.1519603e-05 0.00029628833 -13.746319 0 1821300 -13.746319 -13.746319 0.0003988048 0.00016588345 0.00011830285 0.00091222811 -13.746319 0 1821400 -13.746319 -13.746319 0.00018364636 0.00055504358 0.0012068411 -0.0012109456 -13.746319 0 1821454 -13.746319 -13.746319 -3.0126194e-06 -5.8694577e-06 4.4773889e-07 -3.6161394e-06 -13.746319 0 Loop time of 15.6306 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7459119192 -13.746318861 -13.746318861 Force two-norm initial, final = 0.0888781 7.03151e-07 Force max component initial, final = 0.0871643 1.46711e-07 Final line search alpha, max atom move = 0.5 7.33557e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.25 | 15.25 | 15.25 | 0.0 | 97.56 Neigh | 0.050967 | 0.050967 | 0.050967 | 0.0 | 0.33 Comm | 0.086657 | 0.086657 | 0.086657 | 0.0 | 0.55 Output | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.00 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.01 Other | | 0.242 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136851 ave 136851 max 136851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136851 Ave neighs/atom = 1179.75 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 : 1821454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821454 -13.752294 -13.752294 -10.072751 1.6240372 -0.17160502 -31.670686 -13.752294 0 1821500 -13.752855 -13.752855 -0.38708745 -0.20125131 -0.46617677 -0.49383427 -13.752855 0 1821600 -13.75287 -13.75287 0.31346371 0.017382988 0.72922106 0.1937871 -13.75287 0 1821700 -13.752871 -13.752871 0.041640074 0.012153756 0.0020279977 0.11073847 -13.752871 0 1821800 -13.752871 -13.752871 0.050278366 0.10605185 0.070440696 -0.025657454 -13.752871 0 1821900 -13.752871 -13.752871 0.0038326721 0.0060209525 0.00086117329 0.0046158905 -13.752871 0 1822000 -13.752871 -13.752871 0.0037568772 0.0059815511 -0.0017775785 0.007066659 -13.752871 0 1822100 -13.752871 -13.752871 0.0033645018 0.0066049965 -0.00015351931 0.0036420282 -13.752871 0 1822200 -13.752871 -13.752871 -0.00083869846 -0.00057132367 -0.00070428661 -0.0012404851 -13.752871 0 1822300 -13.752871 -13.752871 0.00032898525 0.00037704882 0.00033763705 0.0002722699 -13.752871 0 1822400 -13.752871 -13.752871 -1.8587531e-05 -2.8738292e-05 -3.2042896e-05 5.0185953e-06 -13.752871 0 1822500 -13.752871 -13.752871 -4.7625393e-08 1.6055329e-07 1.7054156e-07 -4.7397103e-07 -13.752871 0 1822525 -13.752871 -13.752871 -1.5643704e-09 -1.0745855e-09 -2.6440559e-09 -9.7446981e-10 -13.752871 0 Loop time of 15.9065 on 1 procs for 1071 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7522943566 -13.7528711135 -13.7528711135 Force two-norm initial, final = 0.104739 1.61509e-10 Force max component initial, final = 0.102787 3.88941e-11 Final line search alpha, max atom move = 0.5 1.9447e-11 Iterations, force evaluations = 1071 2141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.526 | 15.526 | 15.526 | 0.0 | 97.61 Neigh | 0.04391 | 0.04391 | 0.04391 | 0.0 | 0.28 Comm | 0.08757 | 0.08757 | 0.08757 | 0.0 | 0.55 Output | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.00 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.01 Other | | 0.2473 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136891 ave 136891 max 136891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136891 Ave neighs/atom = 1180.09 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 : 1822525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822525 -13.75986 -13.75986 -11.612941 1.439794 -0.10242847 -36.176188 -13.75986 0 1822600 -13.760613 -13.760613 -0.22541099 -0.15185172 -0.31586794 -0.20851331 -13.760613 0 1822700 -13.760632 -13.760632 0.034106065 0.030696633 0.038973678 0.032647884 -13.760632 0 1822800 -13.760632 -13.760632 -0.0091387588 0.0080473418 -0.025459047 -0.010004572 -13.760632 0 1822900 -13.760632 -13.760632 0.0018319272 0.00019576542 0.0011478213 0.0041521948 -13.760632 0 1823000 -13.760632 -13.760632 -0.00010015275 -7.2158019e-05 -0.00013090369 -9.7396532e-05 -13.760632 0 1823100 -13.760632 -13.760632 2.790027e-08 3.1023407e-08 2.6497613e-08 2.617979e-08 -13.760632 0 1823200 -13.760632 -13.760632 -3.8383266e-10 -4.3562157e-10 -8.8905805e-10 1.7318163e-10 -13.760632 0 1823258 -13.760632 -13.760632 4.2565116e-11 -2.3574785e-11 3.9515085e-11 1.1175505e-10 -13.760632 0 Loop time of 10.8958 on 1 procs for 733 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7598604937 -13.7606317867 -13.7606317867 Force two-norm initial, final = 0.119572 5.93531e-13 Force max component initial, final = 0.117358 3.62544e-13 Final line search alpha, max atom move = 1 3.62544e-13 Iterations, force evaluations = 733 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.591 | 10.591 | 10.591 | 0.0 | 97.20 Neigh | 0.073211 | 0.073211 | 0.073211 | 0.0 | 0.67 Comm | 0.062433 | 0.062433 | 0.062433 | 0.0 | 0.57 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.01 Other | | 0.1683 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136923 ave 136923 max 136923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136923 Ave neighs/atom = 1180.37 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 : 1823258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823258 -13.768622 -13.768622 -13.076475 0.91191586 0.053518335 -40.194859 -13.768622 0 1823300 -13.769534 -13.769534 1.0696037 1.3994 -2.8089152 4.6183262 -13.769534 0 1823400 -13.769601 -13.769601 -0.10279363 -0.26462921 -0.015468386 -0.028283299 -13.769601 0 1823500 -13.769602 -13.769602 -0.0070520397 -0.013433132 0.00064145578 -0.0083644425 -13.769602 0 1823600 -13.769602 -13.769602 -0.016418724 -0.026637068 -0.0048051772 -0.017813928 -13.769602 0 1823700 -13.769602 -13.769602 0.014400105 0.016803378 0.018208248 0.0081886886 -13.769602 0 1823800 -13.769602 -13.769602 -0.0046494911 -0.004675281 -0.0049376632 -0.0043355292 -13.769602 0 1823900 -13.769602 -13.769602 0.00052180544 0.00014079151 0.00019612763 0.0012284972 -13.769602 0 1824000 -13.769602 -13.769602 -0.00051999108 -0.00014743953 -0.0012902128 -0.00012232092 -13.769602 0 1824100 -13.769602 -13.769602 0.00011564793 -7.208172e-05 9.1108255e-05 0.00032791724 -13.769602 0 1824200 -13.769602 -13.769602 1.706264e-05 4.1571582e-05 5.4749138e-05 -4.5132799e-05 -13.769602 0 1824300 -13.769602 -13.769602 5.1576935e-07 2.0923005e-05 -1.5762344e-05 -3.6133528e-06 -13.769602 0 1824315 -13.769602 -13.769602 2.6888052e-07 9.3541337e-07 -2.5553839e-07 1.2676657e-07 -13.769602 0 Loop time of 15.7494 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7686223428 -13.7696019085 -13.7696019085 Force two-norm initial, final = 0.13279 4.64218e-08 Force max component initial, final = 0.130328 1.08721e-08 Final line search alpha, max atom move = 0.5 5.43605e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.295 | 15.295 | 15.295 | 0.0 | 97.11 Neigh | 0.11252 | 0.11252 | 0.11252 | 0.0 | 0.71 Comm | 0.089964 | 0.089964 | 0.089964 | 0.0 | 0.57 Output | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.00 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.01 Other | | 0.2509 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137032 ave 137032 max 137032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137032 Ave neighs/atom = 1181.31 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 : 1824315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824315 -13.778513 -13.778513 -14.38308 0.017798631 0.37958617 -43.546626 -13.778513 0 1824400 -13.779681 -13.779681 0.10425846 0.089141158 0.12117818 0.10245605 -13.779681 0 1824500 -13.779691 -13.779691 -0.00034464778 0.038895507 0.0042744233 -0.044203874 -13.779691 0 1824600 -13.779692 -13.779692 -0.16183119 -0.10055762 -0.093549069 -0.29138688 -13.779692 0 1824700 -13.779692 -13.779692 -0.0090546137 0.00318524 -0.019814198 -0.010534883 -13.779692 0 1824800 -13.779692 -13.779692 -0.001270391 -0.0026118116 -0.001601552 0.00040219067 -13.779692 0 1824900 -13.779692 -13.779692 -1.0914854e-05 6.3213317e-06 -4.6971682e-06 -3.4368727e-05 -13.779692 0 1825000 -13.779692 -13.779692 -9.2218239e-07 -1.1142878e-06 -4.1094601e-07 -1.2413134e-06 -13.779692 0 1825100 -13.779692 -13.779692 1.7900021e-08 -3.2827192e-07 4.1832552e-07 -3.6353536e-08 -13.779692 0 1825200 -13.779692 -13.779692 4.2135468e-09 -1.6932223e-08 3.7983657e-09 2.5774498e-08 -13.779692 0 1825300 -13.779692 -13.779692 4.8143917e-09 5.9553339e-09 2.1529991e-08 -1.304215e-08 -13.779692 0 1825380 -13.779692 -13.779692 -1.015914e-08 -1.4677051e-08 -2.4464254e-09 -1.3353945e-08 -13.779692 0 Loop time of 15.766 on 1 procs for 1065 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7785125527 -13.7796915817 -13.7796915817 Force two-norm initial, final = 0.14383 6.61701e-11 Force max component initial, final = 0.141117 4.75285e-11 Final line search alpha, max atom move = 1 4.75285e-11 Iterations, force evaluations = 1065 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.361 | 15.361 | 15.361 | 0.0 | 97.43 Neigh | 0.07647 | 0.07647 | 0.07647 | 0.0 | 0.49 Comm | 0.086838 | 0.086838 | 0.086838 | 0.0 | 0.55 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.00 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.01 Other | | 0.24 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137086 ave 137086 max 137086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137086 Ave neighs/atom = 1181.78 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 : 1825380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825380 -13.789319 -13.789319 -15.33275 -1.2915363 0.91081949 -45.617532 -13.789319 0 1825400 -13.790481 -13.790481 2.4884235 -2.1586561 7.1881703 2.4357561 -13.790481 0 1825500 -13.79064 -13.79064 -0.42784348 -0.67696399 -0.59134271 -0.015223729 -13.79064 0 1825600 -13.790643 -13.790643 -0.072963764 -0.10181844 0.060069801 -0.17714265 -13.790643 0 1825700 -13.790643 -13.790643 -0.059749594 -0.027510048 -0.020420849 -0.13131789 -13.790643 0 1825800 -13.790644 -13.790644 0.0072691778 -0.0026510189 0.012761945 0.011696607 -13.790644 0 1825900 -13.790644 -13.790644 0.00038799642 0.00065536476 -0.00074116769 0.0012497922 -13.790644 0 1826000 -13.790644 -13.790644 -0.00017410753 0.00017839234 -0.0004715436 -0.00022917132 -13.790644 0 1826092 -13.790644 -13.790644 -9.7570596e-07 -1.2667845e-06 -9.4245292e-07 -7.178804e-07 -13.790644 0 Loop time of 10.5678 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7893193862 -13.7906435743 -13.7906435743 Force two-norm initial, final = 0.150751 8.95043e-08 Force max component initial, final = 0.147738 1.93919e-08 Final line search alpha, max atom move = 0.5 9.69595e-09 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.281 | 10.281 | 10.281 | 0.0 | 97.29 Neigh | 0.064994 | 0.064994 | 0.064994 | 0.0 | 0.62 Comm | 0.059087 | 0.059087 | 0.059087 | 0.0 | 0.56 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.01 Other | | 0.1613 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137182 ave 137182 max 137182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137182 Ave neighs/atom = 1182.6 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 : 1826092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826092 -13.800574 -13.800574 -15.674597 -3.1470008 1.7817034 -45.658492 -13.800574 0 1826100 -13.801471 -13.801471 1.3821756 1.2877467 1.2374166 1.6213635 -13.801471 0 1826200 -13.801902 -13.801902 0.56561368 0.010531464 1.7559847 -0.069675097 -13.801902 0 1826300 -13.801921 -13.801921 0.54674313 0.77034771 0.71944423 0.15043746 -13.801921 0 1826400 -13.801924 -13.801924 0.0067332203 0.0075307015 0.026445298 -0.013776338 -13.801924 0 1826500 -13.801924 -13.801924 0.0072008308 -0.020927814 -0.039898957 0.082429263 -13.801924 0 1826600 -13.801924 -13.801924 -0.013808963 -0.014999661 -0.021218848 -0.005208381 -13.801924 0 1826700 -13.801924 -13.801924 -0.0018973354 0.00064650487 0.0012659177 -0.0076044288 -13.801924 0 1826800 -13.801924 -13.801924 0.0017222005 0.0023779792 0.0022688454 0.00051977688 -13.801924 0 1826900 -13.801924 -13.801924 -0.00031564012 -0.00029843469 -0.00030906842 -0.00033941727 -13.801924 0 1827000 -13.801924 -13.801924 0.00010025646 4.0419848e-05 5.7675899e-05 0.00020267363 -13.801924 0 1827100 -13.801924 -13.801924 -3.2841335e-07 2.1241399e-06 1.4142029e-06 -4.5235828e-06 -13.801924 0 1827200 -13.801924 -13.801924 -8.2336027e-07 -1.0667558e-06 -8.1238366e-07 -5.9094133e-07 -13.801924 0 1827300 -13.801924 -13.801924 -1.9762401e-08 -5.7264164e-08 -5.6068756e-08 5.4045716e-08 -13.801924 0 1827400 -13.801924 -13.801924 2.1913908e-08 1.3965654e-08 -7.0735669e-09 5.8849637e-08 -13.801924 0 1827500 -13.801924 -13.801924 -3.9639627e-08 -1.202204e-07 -6.6708733e-08 6.8010246e-08 -13.801924 0 1827586 -13.801924 -13.801924 2.8906322e-09 -1.6399798e-08 -1.0572486e-09 2.6128943e-08 -13.801924 0 Loop time of 22.141 on 1 procs for 1494 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8005744795 -13.8019238729 -13.8019238729 Force two-norm initial, final = 0.151248 1.00555e-10 Force max component initial, final = 0.147779 8.45772e-11 Final line search alpha, max atom move = 1 8.45772e-11 Iterations, force evaluations = 1494 2981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.583 | 21.583 | 21.583 | 0.0 | 97.48 Neigh | 0.096437 | 0.096437 | 0.096437 | 0.0 | 0.44 Comm | 0.12184 | 0.12184 | 0.12184 | 0.0 | 0.55 Output | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.00 Modify | 0.0013299 | 0.0013299 | 0.0013299 | 0.0 | 0.01 Other | | 0.3379 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137326 ave 137326 max 137326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137326 Ave neighs/atom = 1183.84 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 : 1827586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827586 -13.811448 -13.811448 -14.837797 -5.3124312 3.1250769 -42.326036 -13.811448 0 1827600 -13.812401 -13.812401 1.9091492 4.2863853 5.251591 -3.8105288 -13.812401 0 1827700 -13.812615 -13.812615 -0.74775694 -1.1153006 -0.65741731 -0.47055294 -13.812615 0 1827800 -13.812623 -13.812623 0.036854776 0.14310825 0.078446366 -0.11099029 -13.812623 0 1827900 -13.812625 -13.812625 -0.27616249 -0.40469443 -0.40986446 -0.01392857 -13.812625 0 1828000 -13.812626 -13.812626 0.10794701 0.082652262 0.12790988 0.11327888 -13.812626 0 1828100 -13.812626 -13.812626 -0.016018651 -0.027537295 0.009727048 -0.030245707 -13.812626 0 1828200 -13.812627 -13.812627 -0.0064412741 -0.039152712 -0.00038512612 0.020214016 -13.812627 0 1828300 -13.812627 -13.812627 0.014058939 0.025271368 0.015644438 0.0012610103 -13.812627 0 1828400 -13.812627 -13.812627 -0.0019703462 -6.7098184e-05 -0.00033950314 -0.0055044372 -13.812627 0 1828476 -13.812627 -13.812627 -0.0011179964 -0.000895796 -0.00098914021 -0.0014690531 -13.812627 0 Loop time of 13.2915 on 1 procs for 890 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8114482638 -13.8126265131 -13.8126265131 Force two-norm initial, final = 0.141224 6.88482e-06 Force max component initial, final = 0.13691 4.75242e-06 Final line search alpha, max atom move = 1 4.75242e-06 Iterations, force evaluations = 890 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.936 | 12.936 | 12.936 | 0.0 | 97.33 Neigh | 0.07855 | 0.07855 | 0.07855 | 0.0 | 0.59 Comm | 0.073554 | 0.073554 | 0.073554 | 0.0 | 0.55 Output | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.00 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.01 Other | | 0.2017 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137438 ave 137438 max 137438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137438 Ave neighs/atom = 1184.81 Neighbor list builds = 44 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1828476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828476 -13.820707 -13.820707 -12.427104 -7.5344018 5.0322541 -34.779165 -13.820707 0 1828500 -13.821423 -13.821423 -0.77220368 0.15722675 -1.6070196 -0.86681823 -13.821423 0 1828600 -13.821491 -13.821491 -0.034488344 -0.84017069 0.21587272 0.52083294 -13.821491 0 1828700 -13.821495 -13.821495 -0.32965543 -0.2561995 -0.64476638 -0.088000408 -13.821495 0 1828800 -13.821498 -13.821498 0.066491913 0.51521258 -0.25716488 -0.058571963 -13.821498 0 1828900 -13.821503 -13.821503 -0.30053446 -0.34830655 -0.41665429 -0.13664254 -13.821503 0 1829000 -13.821504 -13.821504 -0.080495249 -0.0041126291 -0.11134165 -0.12603146 -13.821504 0 1829100 -13.821504 -13.821504 -0.051659938 0.007712845 -0.072275939 -0.090416719 -13.821504 0 1829200 -13.821504 -13.821504 -0.017431399 -0.02592181 -0.052876258 0.02650387 -13.821504 0 1829300 -13.821504 -13.821504 -0.00029685682 -0.00017274802 -0.0002796533 -0.00043816913 -13.821504 0 1829400 -13.821504 -13.821504 -0.00016290663 -0.00044791439 -0.00021043586 0.00016963035 -13.821504 0 1829500 -13.821504 -13.821504 -2.4733983e-06 7.5290709e-07 -1.8712444e-06 -6.3018575e-06 -13.821504 0 1829533 -13.821504 -13.821504 -3.7437544e-09 -9.6201231e-09 1.479857e-09 -3.0909973e-09 -13.821504 0 Loop time of 15.7287 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.820706662 -13.821504102 -13.821504102 Force two-norm initial, final = 0.118577 1.11647e-09 Force max component initial, final = 0.112438 2.18741e-10 Final line search alpha, max atom move = 0.5 1.0937e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.341 | 15.341 | 15.341 | 0.0 | 97.53 Neigh | 0.061173 | 0.061173 | 0.061173 | 0.0 | 0.39 Comm | 0.085871 | 0.085871 | 0.085871 | 0.0 | 0.55 Output | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.00 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.01 Other | | 0.2395 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137686 ave 137686 max 137686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137686 Ave neighs/atom = 1186.95 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 : 1829533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829533 -13.826964 -13.826964 -8.3520002 -9.5289714 7.3324091 -22.859438 -13.826964 0 1829600 -13.827301 -13.827301 -0.49161691 -0.57208704 -0.41443271 -0.48833097 -13.827301 0 1829700 -13.827306 -13.827306 -0.064415668 0.049102403 0.066770248 -0.30911966 -13.827306 0 1829800 -13.827306 -13.827306 -0.014481435 0.04084414 -0.065098173 -0.019190272 -13.827306 0 1829900 -13.827306 -13.827306 -0.00028014743 -6.898646e-05 -0.00038652759 -0.00038492824 -13.827306 0 1830000 -13.827306 -13.827306 -3.5978245e-05 -2.050568e-05 -5.1430155e-05 -3.5998902e-05 -13.827306 0 1830100 -13.827306 -13.827306 -1.6691152e-06 7.8720549e-07 -2.8834814e-06 -2.9110698e-06 -13.827306 0 1830200 -13.827306 -13.827306 -2.5656713e-09 6.7831747e-09 -6.6524366e-09 -7.827752e-09 -13.827306 0 1830276 -13.827306 -13.827306 1.6385838e-10 4.1748041e-10 5.2044432e-11 2.2050299e-11 -13.827306 0 Loop time of 11.0893 on 1 procs for 743 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8269641405 -13.8273062131 -13.8273062131 Force two-norm initial, final = 0.0849423 1.41079e-12 Force max component initial, final = 0.0738707 1.34888e-12 Final line search alpha, max atom move = 1 1.34888e-12 Iterations, force evaluations = 743 1485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.814 | 10.814 | 10.814 | 0.0 | 97.52 Neigh | 0.043396 | 0.043396 | 0.043396 | 0.0 | 0.39 Comm | 0.060678 | 0.060678 | 0.060678 | 0.0 | 0.55 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.00 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.01 Other | | 0.1704 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137673 ave 137673 max 137673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137673 Ave neighs/atom = 1186.84 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 : 1830276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830276 -13.829333 -13.829333 -3.1283011 -10.703256 9.5463514 -8.2279989 -13.829333 0 1830300 -13.829379 -13.829379 -0.031978323 -0.065349651 0.08590028 -0.1164856 -13.829379 0 1830400 -13.829382 -13.829382 0.20322911 0.14729477 0.29317274 0.16921982 -13.829382 0 1830500 -13.829383 -13.829383 0.020458205 0.080014225 -0.033499779 0.014860169 -13.829383 0 1830600 -13.829383 -13.829383 -0.06121003 -0.047683762 -0.081742463 -0.054203866 -13.829383 0 1830700 -13.829383 -13.829383 0.028365764 0.046679762 0.030819938 0.0075975911 -13.829383 0 1830800 -13.829383 -13.829383 -0.00045192161 -0.00032709953 -0.00072441401 -0.00030425128 -13.829383 0 1830900 -13.829383 -13.829383 3.338552e-06 5.2070874e-06 3.7263158e-06 1.0822528e-06 -13.829383 0 1830987 -13.829383 -13.829383 -3.4030154e-09 7.9699024e-08 1.3678722e-07 -2.2669529e-07 -13.829383 0 Loop time of 10.6103 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8293331682 -13.8293830657 -13.8293830657 Force two-norm initial, final = 0.0537248 9.78134e-10 Force max component initial, final = 0.0345785 7.32393e-10 Final line search alpha, max atom move = 0.5 3.66196e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.376 | 10.376 | 10.376 | 0.0 | 97.79 Neigh | 0.014465 | 0.014465 | 0.014465 | 0.0 | 0.14 Comm | 0.056617 | 0.056617 | 0.056617 | 0.0 | 0.53 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.01 Other | | 0.1624 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137673 ave 137673 max 137673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137673 Ave neighs/atom = 1186.84 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 : 1830987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830987 -13.828035 -13.828035 2.0161748 -10.756662 11.099059 5.7061274 -13.828035 0 1831000 -13.828058 -13.828058 0.83992343 0.98179587 0.80612471 0.73184972 -13.828058 0 1831100 -13.828062 -13.828062 -0.07145426 -0.035521774 -0.11798073 -0.06086028 -13.828062 0 1831200 -13.828063 -13.828063 -0.020061184 -0.019115726 -0.054354913 0.013287088 -13.828063 0 1831300 -13.828063 -13.828063 -0.004321232 -0.012118861 -0.029367961 0.028523126 -13.828063 0 1831400 -13.828063 -13.828063 0.020117566 0.024000954 0.0071501902 0.029201554 -13.828063 0 1831500 -13.828063 -13.828063 -0.0057854912 -0.0075839604 0.0029693669 -0.01274188 -13.828063 0 1831600 -13.828063 -13.828063 0.00015474811 -0.0043038474 0.0013809898 0.003387102 -13.828063 0 1831700 -13.828063 -13.828063 0.00032337739 0.00098346396 6.7719223e-05 -8.1051018e-05 -13.828063 0 1831800 -13.828063 -13.828063 0.00022621796 0.00019474655 0.0002201943 0.00026371302 -13.828063 0 1831900 -13.828063 -13.828063 0.00013110803 0.00011542149 0.00011894698 0.00015895563 -13.828063 0 1832000 -13.828063 -13.828063 4.7886214e-05 5.6936724e-05 5.2875183e-05 3.3846736e-05 -13.828063 0 1832042 -13.828063 -13.828063 -2.1614768e-05 -8.1352346e-06 -3.5821906e-05 -2.0887164e-05 -13.828063 0 Loop time of 15.7051 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8280346077 -13.8280626494 -13.8280626494 Force two-norm initial, final = 0.0533699 2.68366e-07 Force max component initial, final = 0.0358537 1.15697e-07 Final line search alpha, max atom move = 0.5 5.78483e-08 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.363 | 15.363 | 15.363 | 0.0 | 97.82 Neigh | 0.014552 | 0.014552 | 0.014552 | 0.0 | 0.09 Comm | 0.084069 | 0.084069 | 0.084069 | 0.0 | 0.54 Output | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.00 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.01 Other | | 0.2425 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137713 ave 137713 max 137713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137713 Ave neighs/atom = 1187.18 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 : 1832042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832042 -13.830896 -13.830896 -4.2976608 -0.76970858 -0.46310119 -11.660173 -13.830896 0 1832100 -13.830979 -13.830979 -1.0901643 -1.7419515 -0.8712279 -0.65731351 -13.830979 0 1832200 -13.830982 -13.830982 -0.0056199213 0.033846251 -0.066824392 0.016118376 -13.830982 0 1832300 -13.830982 -13.830982 -0.0030911616 0.0060208695 -0.0066313381 -0.0086630162 -13.830982 0 1832400 -13.830982 -13.830982 -4.6916906e-08 1.6689319e-05 -6.8576701e-05 5.1746631e-05 -13.830982 0 1832409 -13.830982 -13.830982 -2.4079995e-07 2.174963e-06 -1.0306859e-05 7.4094958e-06 -13.830982 0 Loop time of 5.47415 on 1 procs for 367 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8308955332 -13.8309820153 -13.8309820153 Force two-norm initial, final = 0.0386435 6.3226e-07 Force max component initial, final = 0.0376686 1.77126e-07 Final line search alpha, max atom move = 0.5 8.85629e-08 Iterations, force evaluations = 367 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.338 | 5.338 | 5.338 | 0.0 | 97.51 Neigh | 0.02171 | 0.02171 | 0.02171 | 0.0 | 0.40 Comm | 0.030068 | 0.030068 | 0.030068 | 0.0 | 0.55 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.01 Other | | 0.08387 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137737 ave 137737 max 137737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137737 Ave neighs/atom = 1187.39 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 : 1832409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832409 -13.827677 -13.827677 4.9892692 -10.629347 12.144723 13.452432 -13.827677 0 1832500 -13.827791 -13.827791 -0.13308717 -0.081344526 -0.27375185 -0.044165146 -13.827791 0 1832600 -13.827792 -13.827792 -0.055756349 -0.093593985 -0.071385185 -0.0022898764 -13.827792 0 1832700 -13.827792 -13.827792 -0.039854869 -0.033212357 -0.071329986 -0.015022264 -13.827792 0 1832800 -13.827792 -13.827792 0.0096020169 0.015386891 0.012468102 0.00095105742 -13.827792 0 1832900 -13.827792 -13.827792 0.0032151926 -0.00012263652 0.0025302026 0.0072380116 -13.827792 0 1833000 -13.827792 -13.827792 -0.011655411 -0.019533811 -0.011539484 -0.0038929394 -13.827792 0 1833100 -13.827792 -13.827792 -0.00047070941 0.0021052644 0.00011826472 -0.0036356573 -13.827792 0 1833200 -13.827792 -13.827792 6.8097384e-05 -7.1955765e-05 7.9019225e-05 0.00019722869 -13.827792 0 1833300 -13.827792 -13.827792 4.2791344e-06 -4.127074e-06 -6.0107024e-06 2.297518e-05 -13.827792 0 1833400 -13.827792 -13.827792 5.162749e-08 -5.687064e-08 -5.9950484e-07 8.1125795e-07 -13.827792 0 1833500 -13.827792 -13.827792 -8.1755845e-09 -1.483847e-08 2.4947886e-08 -3.4636169e-08 -13.827792 0 1833600 -13.827792 -13.827792 1.4453474e-10 9.092045e-11 -4.1134228e-10 7.5402607e-10 -13.827792 0 1833700 -13.827792 -13.827792 -3.0937589e-11 1.0421964e-10 -1.2711059e-11 -1.8432135e-10 -13.827792 0 1833750 -13.827792 -13.827792 1.7746398e-10 3.0448758e-10 7.9278631e-12 2.1997651e-10 -13.827792 0 Loop time of 19.9612 on 1 procs for 1341 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8276772735 -13.8277924928 -13.8277924928 Force two-norm initial, final = 0.068519 1.29872e-12 Force max component initial, final = 0.0434528 9.83924e-13 Final line search alpha, max atom move = 1 9.83924e-13 Iterations, force evaluations = 1341 2679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.519 | 19.519 | 19.519 | 0.0 | 97.79 Neigh | 0.025305 | 0.025305 | 0.025305 | 0.0 | 0.13 Comm | 0.10666 | 0.10666 | 0.10666 | 0.0 | 0.53 Output | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.00 Modify | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 0.01 Other | | 0.3084 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137721 ave 137721 max 137721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137721 Ave neighs/atom = 1187.25 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 : 1833750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833750 -13.823054 -13.823054 7.2694374 -9.1173533 11.532167 19.393498 -13.823054 0 1833800 -13.823261 -13.823261 -3.489018 -1.9569478 -3.0555679 -5.4545381 -13.823261 0 1833900 -13.823271 -13.823271 -0.1985471 -0.7906904 -0.017851327 0.21290044 -13.823271 0 1834000 -13.823274 -13.823274 0.18802895 0.42436943 0.0031640687 0.13655336 -13.823274 0 1834100 -13.823275 -13.823275 -0.058727862 -0.22028675 0.1165635 -0.072460344 -13.823275 0 1834200 -13.823275 -13.823275 -0.069489816 -0.16405971 -0.037253246 -0.0071564898 -13.823275 0 1834300 -13.823275 -13.823275 -0.015474586 -0.065806549 -0.003330956 0.022713747 -13.823275 0 1834400 -13.823275 -13.823275 -0.00136896 -0.0062772971 0.000807944 0.0013624731 -13.823275 0 1834466 -13.823275 -13.823275 1.6173512e-06 -0.00013272082 0.00011591064 2.1662229e-05 -13.823275 0 Loop time of 10.6703 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8230541643 -13.8232751541 -13.8232751541 Force two-norm initial, final = 0.0797696 1.02157e-06 Force max component initial, final = 0.0626521 4.28945e-07 Final line search alpha, max atom move = 0.5 2.14472e-07 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.42 | 10.42 | 10.42 | 0.0 | 97.66 Neigh | 0.028966 | 0.028966 | 0.028966 | 0.0 | 0.27 Comm | 0.057455 | 0.057455 | 0.057455 | 0.0 | 0.54 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.01 Other | | 0.1628 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137665 ave 137665 max 137665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137665 Ave neighs/atom = 1186.77 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 : 1834466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834466 -13.818208 -13.818208 7.8300248 -7.5323043 10.09782 20.924559 -13.818208 0 1834500 -13.818442 -13.818442 -1.9862093 -3.2481275 -0.33182836 -2.3786721 -13.818442 0 1834600 -13.818457 -13.818457 0.015989331 0.044212823 -0.027211299 0.03096647 -13.818457 0 1834700 -13.818457 -13.818457 -0.00024875496 -0.0015400857 0.00048246854 0.00031135232 -13.818457 0 1834796 -13.818457 -13.818457 -4.9084918e-06 -2.5526412e-06 -1.7435545e-05 5.2627107e-06 -13.818457 0 Loop time of 4.90795 on 1 procs for 330 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8182076052 -13.8184568757 -13.8184568757 Force two-norm initial, final = 0.0802346 1.87359e-07 Force max component initial, final = 0.0676125 5.63458e-08 Final line search alpha, max atom move = 0.5 2.81729e-08 Iterations, force evaluations = 330 657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7804 | 4.7804 | 4.7804 | 0.0 | 97.40 Neigh | 0.025329 | 0.025329 | 0.025329 | 0.0 | 0.52 Comm | 0.027133 | 0.027133 | 0.027133 | 0.0 | 0.55 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.00 Modify | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.01 Other | | 0.07472 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137545 ave 137545 max 137545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137545 Ave neighs/atom = 1185.73 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 : 1834796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834796 -13.813828 -13.813828 7.2386104 -5.8579567 8.2433418 19.330446 -13.813828 0 1834800 -13.813852 -13.813852 -8.1812553 -14.556936 -12.696855 2.7100244 -13.813852 0 1834900 -13.814037 -13.814037 -0.016704708 -0.04290191 0.046366661 -0.053578874 -13.814037 0 1835000 -13.814037 -13.814037 -0.027199086 -0.046719027 -0.045087872 0.01020964 -13.814037 0 1835100 -13.814037 -13.814037 0.0072937808 0.022382739 0.02092335 -0.021424746 -13.814037 0 1835200 -13.814037 -13.814037 0.0078111759 -0.013191324 0.032475332 0.0041495198 -13.814037 0 1835300 -13.814037 -13.814037 -0.006365919 -0.01402965 -0.0038362266 -0.0012318806 -13.814037 0 1835400 -13.814037 -13.814037 -0.0055186105 -0.0014562808 -0.0080909368 -0.0070086138 -13.814037 0 1835500 -13.814037 -13.814037 5.6459908e-05 0.00032149178 1.639831e-05 -0.00016851036 -13.814037 0 1835502 -13.814037 -13.814037 1.2350312e-07 -4.7767506e-07 4.7010939e-07 3.7807504e-07 -13.814037 0 Loop time of 10.4559 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8138275878 -13.81403724 -13.81403724 Force two-norm initial, final = 0.0717424 3.05792e-07 Force max component initial, final = 0.0624759 5.63458e-08 Final line search alpha, max atom move = 0.5 2.81729e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.209 | 10.209 | 10.209 | 0.0 | 97.64 Neigh | 0.028749 | 0.028749 | 0.028749 | 0.0 | 0.27 Comm | 0.057159 | 0.057159 | 0.057159 | 0.0 | 0.55 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.00 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.01 Other | | 0.1598 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137417 ave 137417 max 137417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137417 Ave neighs/atom = 1184.63 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 : 1835502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835502 -13.810299 -13.810299 5.9276642 -4.2222147 6.2431091 15.762098 -13.810299 0 1835600 -13.810438 -13.810438 0.013555377 0.024756731 0.02188138 -0.0059719787 -13.810438 0 1835700 -13.810438 -13.810438 -0.017271069 0.03191974 -0.07728496 -0.0064479881 -13.810438 0 1835800 -13.810438 -13.810438 -0.0095312323 -0.0027936429 -0.0085781134 -0.017221941 -13.810438 0 1835900 -13.810438 -13.810438 -0.00042808391 -0.0018747666 -0.0012175242 0.0018080391 -13.810438 0 1836000 -13.810438 -13.810438 -0.00086894084 -0.00082319419 -0.0008170927 -0.00096653564 -13.810438 0 1836100 -13.810438 -13.810438 -0.00010647074 2.3191654e-05 -0.00012800964 -0.00021459424 -13.810438 0 1836200 -13.810438 -13.810438 2.3873779e-05 9.2347627e-05 2.5887053e-05 -4.6613343e-05 -13.810438 0 1836300 -13.810438 -13.810438 -2.1827332e-05 6.9286172e-06 -5.6159816e-05 -1.6250797e-05 -13.810438 0 1836400 -13.810438 -13.810438 2.3619571e-06 1.0460185e-05 -5.2801595e-06 1.9058461e-06 -13.810438 0 1836500 -13.810438 -13.810438 3.1920607e-07 1.0649958e-06 -8.4765763e-07 7.4028007e-07 -13.810438 0 1836600 -13.810438 -13.810438 -2.7970987e-07 -7.6589594e-07 -6.4168705e-07 5.6845339e-07 -13.810438 0 1836700 -13.810438 -13.810438 3.1694266e-07 2.1591516e-07 1.7722074e-07 5.5769209e-07 -13.810438 0 1836800 -13.810438 -13.810438 6.1232637e-08 1.2928011e-07 3.0314523e-07 -2.4872742e-07 -13.810438 0 1836900 -13.810438 -13.810438 -2.668432e-08 -3.2449233e-08 -2.0046498e-08 -2.755723e-08 -13.810438 0 1836968 -13.810438 -13.810438 1.5553121e-08 1.6125237e-08 1.6016303e-08 1.4517824e-08 -13.810438 0 Loop time of 21.8001 on 1 procs for 1466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8102986934 -13.8104379254 -13.8104379254 Force two-norm initial, final = 0.0574906 8.79104e-11 Force max component initial, final = 0.0509541 5.21411e-11 Final line search alpha, max atom move = 1 5.21411e-11 Iterations, force evaluations = 1466 2925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.321 | 21.321 | 21.321 | 0.0 | 97.80 Neigh | 0.022026 | 0.022026 | 0.022026 | 0.0 | 0.10 Comm | 0.11882 | 0.11882 | 0.11882 | 0.0 | 0.55 Output | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.00 Modify | 0.0012822 | 0.0012822 | 0.0012822 | 0.0 | 0.01 Other | | 0.3362 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137353 ave 137353 max 137353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137353 Ave neighs/atom = 1184.08 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 : 1836968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836968 -13.80782 -13.80782 4.1433406 -2.8613722 4.1966369 11.094757 -13.80782 0 1837000 -13.807886 -13.807886 0.63557996 0.78129097 0.64211313 0.48333578 -13.807886 0 1837100 -13.80789 -13.80789 -0.00016965264 0.005250459 -0.0077182137 0.0019587968 -13.80789 0 1837200 -13.80789 -13.80789 0.0013540601 1.3847684e-05 0.0034092237 0.00063910874 -13.80789 0 1837300 -13.80789 -13.80789 0.00048153305 0.0015445641 0.0016002614 -0.0017002263 -13.80789 0 1837400 -13.80789 -13.80789 -8.9078576e-05 -0.00077985532 1.0941224e-05 0.00050167837 -13.80789 0 1837500 -13.80789 -13.80789 1.3912564e-06 2.3448632e-05 -2.36174e-05 4.3425372e-06 -13.80789 0 1837600 -13.80789 -13.80789 1.4150024e-07 6.1730737e-07 1.226062e-07 -3.1541284e-07 -13.80789 0 1837700 -13.80789 -13.80789 6.4393608e-09 -3.7370677e-08 -3.447518e-08 9.116394e-08 -13.80789 0 1837800 -13.80789 -13.80789 1.0890428e-09 2.3220702e-09 2.0165092e-09 -1.0714509e-09 -13.80789 0 1837900 -13.80789 -13.80789 -1.3205044e-11 -5.8185463e-11 4.9402653e-11 -3.083232e-11 -13.80789 0 1837910 -13.80789 -13.80789 -1.1510759e-10 -5.2032093e-11 -3.0445262e-10 1.1161941e-11 -13.80789 0 Loop time of 13.9941 on 1 procs for 942 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8078204584 -13.8078901173 -13.8078901173 Force two-norm initial, final = 0.0401671 1.02012e-12 Force max component initial, final = 0.0358725 9.84489e-13 Final line search alpha, max atom move = 1 9.84489e-13 Iterations, force evaluations = 942 1881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.681 | 13.681 | 13.681 | 0.0 | 97.77 Neigh | 0.01851 | 0.01851 | 0.01851 | 0.0 | 0.13 Comm | 0.076292 | 0.076292 | 0.076292 | 0.0 | 0.55 Output | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.00 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.01 Other | | 0.2167 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137233 ave 137233 max 137233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137233 Ave neighs/atom = 1183.04 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 : 1837910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837910 -13.806489 -13.806489 2.2766494 -1.4339441 2.2387313 6.025161 -13.806489 0 1838000 -13.80651 -13.80651 0.0019744977 0.015189015 -0.0039486731 -0.0053168487 -13.80651 0 1838100 -13.80651 -13.80651 0.00047668052 -0.0019351855 -0.0043493103 0.0077145374 -13.80651 0 1838200 -13.80651 -13.80651 0.00016598465 0.000119696 0.00010124508 0.00027701286 -13.80651 0 1838265 -13.80651 -13.80651 6.7119841e-08 -1.4772835e-08 -2.2832454e-07 4.444569e-07 -13.80651 0 Loop time of 5.27235 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8064893275 -13.8065098275 -13.8065098275 Force two-norm initial, final = 0.0216779 3.06074e-08 Force max component initial, final = 0.0194836 6.63338e-09 Final line search alpha, max atom move = 0.5 3.31669e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1545 | 5.1545 | 5.1545 | 0.0 | 97.76 Neigh | 0.0074558 | 0.0074558 | 0.0074558 | 0.0 | 0.14 Comm | 0.028677 | 0.028677 | 0.028677 | 0.0 | 0.54 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.00 Modify | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.01 Other | | 0.08134 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137313 ave 137313 max 137313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137313 Ave neighs/atom = 1183.73 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1838265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838265 -13.806346 -13.806346 0.26335826 -0.17304556 0.27287256 0.69024778 -13.806346 0 1838300 -13.806347 -13.806347 0.00013294347 -0.0012694161 0.0020640259 -0.00039577936 -13.806347 0 1838400 -13.806347 -13.806347 -1.5350911e-06 -0.0002652383 0.00010010448 0.00016052855 -13.806347 0 1838500 -13.806347 -13.806347 -0.00025034537 -0.0001609325 -0.00047346412 -0.00011663948 -13.806347 0 1838600 -13.806347 -13.806347 -1.7819153e-08 4.2073723e-07 1.3972882e-06 -1.8714829e-06 -13.806347 0 1838625 -13.806347 -13.806347 -3.1781037e-09 4.4255413e-08 -4.5457285e-07 4.0078312e-07 -13.806347 0 Loop time of 5.36114 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8063464748 -13.8063467634 -13.8063467634 Force two-norm initial, final = 0.00251147 3.58727e-09 Force max component initial, final = 0.00223222 1.47007e-09 Final line search alpha, max atom move = 0.5 7.35037e-10 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2497 | 5.2497 | 5.2497 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02832 | 0.02832 | 0.02832 | 0.0 | 0.53 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.00 Modify | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.01 Other | | 0.08258 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137303 ave 137303 max 137303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137303 Ave neighs/atom = 1183.65 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1838625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838625 -13.807394 -13.807394 -1.6440191 1.0834562 -1.6135605 -4.401953 -13.807394 0 1838700 -13.807406 -13.807406 0.13565512 0.13773887 0.28765589 -0.018429418 -13.807406 0 1838800 -13.807406 -13.807406 -0.0034453889 0.0058918864 -0.0054599287 -0.010768124 -13.807406 0 1838900 -13.807406 -13.807406 -0.0013157291 -0.0030897557 -0.010948268 0.010090836 -13.807406 0 1839000 -13.807406 -13.807406 -2.4177024e-05 8.7035396e-06 -3.8910972e-05 -4.2323639e-05 -13.807406 0 1839090 -13.807406 -13.807406 -0.0011631924 -0.00097005451 -0.0028203606 0.00030083793 -13.807406 0 Loop time of 6.90279 on 1 procs for 465 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8073940368 -13.8074057474 -13.8074057474 Force two-norm initial, final = 0.0158504 9.71918e-06 Force max component initial, final = 0.0142358 9.12054e-06 Final line search alpha, max atom move = 1 9.12054e-06 Iterations, force evaluations = 465 927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7541 | 6.7541 | 6.7541 | 0.0 | 97.85 Neigh | 0.0038252 | 0.0038252 | 0.0038252 | 0.0 | 0.06 Comm | 0.037076 | 0.037076 | 0.037076 | 0.0 | 0.54 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.01 Other | | 0.1072 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137359 ave 137359 max 137359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137359 Ave neighs/atom = 1184.13 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1839090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839090 -13.8096 -13.8096 -3.4003631 2.4533175 -3.424477 -9.2299298 -13.8096 0 1839100 -13.809635 -13.809635 1.3531461 2.8058852 3.6143377 -2.3607846 -13.809635 0 1839200 -13.809652 -13.809652 0.053081071 0.064670587 0.04337973 0.051192895 -13.809652 0 1839300 -13.809652 -13.809652 0.0019580275 -0.0080798527 0.0061881877 0.0077657474 -13.809652 0 1839400 -13.809652 -13.809652 9.2964252e-05 9.0062725e-05 9.2433698e-05 9.6396332e-05 -13.809652 0 1839445 -13.809652 -13.809652 -2.4031609e-07 -2.3959538e-07 -3.435069e-07 -1.37846e-07 -13.809652 0 Loop time of 5.29667 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.809599801 -13.8096518714 -13.8096518714 Force two-norm initial, final = 0.0334105 3.49173e-08 Force max component initial, final = 0.0298477 8.97737e-09 Final line search alpha, max atom move = 0.5 4.48869e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.168 | 5.168 | 5.168 | 0.0 | 97.57 Neigh | 0.018256 | 0.018256 | 0.018256 | 0.0 | 0.34 Comm | 0.029063 | 0.029063 | 0.029063 | 0.0 | 0.55 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.00 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.01 Other | | 0.08087 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137343 ave 137343 max 137343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137343 Ave neighs/atom = 1183.99 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 : 1839445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839445 -13.812877 -13.812877 -5.0530307 3.7058859 -5.2435229 -13.621455 -13.812877 0 1839500 -13.812989 -13.812989 -0.089997511 0.14718247 0.14638015 -0.56355515 -13.812989 0 1839600 -13.812991 -13.812991 0.15849886 0.42364098 0.077061707 -0.025206098 -13.812991 0 1839700 -13.812991 -13.812991 0.023922568 0.037918166 0.020576797 0.013272742 -13.812991 0 1839800 -13.812991 -13.812991 0.0049725326 0.0036919909 0.0037960433 0.0074295635 -13.812991 0 1839900 -13.812991 -13.812991 8.619148e-05 -0.00010387958 0.0029836301 -0.0026211761 -13.812991 0 1840000 -13.812991 -13.812991 -5.0621799e-05 -0.00047116352 -0.00078928577 0.0011085839 -13.812991 0 1840100 -13.812991 -13.812991 0.00020230773 -0.00053235769 0.00079356118 0.00034571971 -13.812991 0 1840200 -13.812991 -13.812991 2.3492767e-05 -0.0001861826 0.00011447762 0.00014218328 -13.812991 0 1840300 -13.812991 -13.812991 -0.00015653123 -0.0002110593 -0.00010600913 -0.00015252524 -13.812991 0 1840400 -13.812991 -13.812991 6.4370461e-06 2.7270174e-05 -1.4190845e-05 6.2318095e-06 -13.812991 0 1840500 -13.812991 -13.812991 4.9309998e-06 1.1752941e-05 -3.095448e-06 6.135507e-06 -13.812991 0 Loop time of 15.66 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8128771777 -13.8129911535 -13.8129911535 Force two-norm initial, final = 0.0495652 5.72742e-08 Force max component initial, final = 0.044044 3.79935e-08 Final line search alpha, max atom move = 0.5 1.89968e-08 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.302 | 15.302 | 15.302 | 0.0 | 97.71 Neigh | 0.031176 | 0.031176 | 0.031176 | 0.0 | 0.20 Comm | 0.085542 | 0.085542 | 0.085542 | 0.0 | 0.55 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.01 Other | | 0.2398 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137335 ave 137335 max 137335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137335 Ave neighs/atom = 1183.92 Neighbor list builds = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1840500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840500 -13.817048 -13.817048 -6.3267801 4.9880301 -6.9640661 -17.004304 -13.817048 0 1840600 -13.817227 -13.817227 0.13250339 0.28398801 -0.19707978 0.31060192 -13.817227 0 1840700 -13.817229 -13.817229 -0.047544996 -0.0025516874 -0.11985315 -0.020230154 -13.817229 0 1840800 -13.81723 -13.81723 0.0086979605 0.015224656 0.0085118968 0.0023573288 -13.81723 0 1840900 -13.81723 -13.81723 0.0076183598 0.0065769695 0.0061616341 0.010116476 -13.81723 0 1841000 -13.81723 -13.81723 -0.00018802806 -0.00051367871 -0.00035091734 0.00030051188 -13.81723 0 1841100 -13.81723 -13.81723 -3.2108036e-05 -1.8961824e-05 -1.3866026e-05 -6.3496259e-05 -13.81723 0 1841200 -13.81723 -13.81723 1.8430331e-07 6.826782e-07 8.4335587e-07 -9.7312413e-07 -13.81723 0 1841206 -13.81723 -13.81723 -2.075923e-09 -1.2875737e-07 1.4308844e-07 -2.0558848e-08 -13.81723 0 Loop time of 10.5088 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8170480689 -13.8172295117 -13.8172295117 Force two-norm initial, final = 0.0626425 2.53017e-09 Force max component initial, final = 0.054973 4.62518e-10 Final line search alpha, max atom move = 0.5 2.31259e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.261 | 10.261 | 10.261 | 0.0 | 97.64 Neigh | 0.029575 | 0.029575 | 0.029575 | 0.0 | 0.28 Comm | 0.056708 | 0.056708 | 0.056708 | 0.0 | 0.54 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.01 Other | | 0.1604 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137295 ave 137295 max 137295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137295 Ave neighs/atom = 1183.58 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 : 1841206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841206 -13.821776 -13.821776 -7.0922492 6.3925583 -8.6743538 -18.994952 -13.821776 0 1841300 -13.822003 -13.822003 -0.34207719 -0.85877115 0.27856025 -0.44602068 -13.822003 0 1841400 -13.822005 -13.822005 0.023489579 0.04553968 -0.12062049 0.14554955 -13.822005 0 1841500 -13.822006 -13.822006 -0.0034659565 7.3420215e-05 -0.0079584878 -0.002512802 -13.822006 0 1841600 -13.822006 -13.822006 -0.0065265174 -0.0074527937 -0.0059782331 -0.0061485255 -13.822006 0 1841700 -13.822006 -13.822006 0.001542602 0.0037620956 -0.0024878243 0.0033535348 -13.822006 0 1841800 -13.822006 -13.822006 -0.0010688584 0.00030297556 -0.0016466876 -0.0018628633 -13.822006 0 1841900 -13.822006 -13.822006 0.0013895117 0.0016808727 0.0012181807 0.0012694818 -13.822006 0 1842000 -13.822006 -13.822006 0.00012842065 -0.00016584795 -0.00018309717 0.00073420706 -13.822006 0 1842100 -13.822006 -13.822006 -6.4279056e-07 -1.5577126e-06 -1.086368e-06 7.157089e-07 -13.822006 0 1842200 -13.822006 -13.822006 -1.0623385e-08 -5.344781e-09 -6.8214378e-09 -1.9703937e-08 -13.822006 0 1842264 -13.822006 -13.822006 -6.8750294e-10 -1.1042431e-09 -3.3761679e-10 -6.2064893e-10 -13.822006 0 Loop time of 15.749 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8217764498 -13.8220055749 -13.8220055749 Force two-norm initial, final = 0.0717742 5.66834e-12 Force max component initial, final = 0.0613957 3.56782e-12 Final line search alpha, max atom move = 0.5 1.78391e-12 Iterations, force evaluations = 1058 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.372 | 15.372 | 15.372 | 0.0 | 97.61 Neigh | 0.051071 | 0.051071 | 0.051071 | 0.0 | 0.32 Comm | 0.085489 | 0.085489 | 0.085489 | 0.0 | 0.54 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.00 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.01 Other | | 0.2393 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137487 ave 137487 max 137487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137487 Ave neighs/atom = 1185.23 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 : 1842264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842264 -13.82648 -13.82648 -6.9256638 7.8973122 -10.134631 -18.539673 -13.82648 0 1842300 -13.826691 -13.826691 -0.12176025 -0.29291068 -0.30656062 0.23419056 -13.826691 0 1842400 -13.826703 -13.826703 -0.12712192 -0.25700654 -0.016804352 -0.10755487 -13.826703 0 1842500 -13.826703 -13.826703 -4.4566748e-05 -0.0019259614 0.0023662619 -0.00057400079 -13.826703 0 1842600 -13.826703 -13.826703 -8.5038941e-05 -0.00014632152 -7.7544201e-06 -0.00010104088 -13.826703 0 1842635 -13.826703 -13.826703 5.3711089e-08 -4.7954541e-06 -3.7376204e-07 5.3303494e-06 -13.826703 0 Loop time of 5.55292 on 1 procs for 371 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.82648019 -13.8267030527 -13.8267030527 Force two-norm initial, final = 0.0740022 1.10902e-07 Force max component initial, final = 0.0599104 2.55111e-08 Final line search alpha, max atom move = 0.5 1.27556e-08 Iterations, force evaluations = 371 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4052 | 5.4052 | 5.4052 | 0.0 | 97.34 Neigh | 0.031396 | 0.031396 | 0.031396 | 0.0 | 0.57 Comm | 0.031152 | 0.031152 | 0.031152 | 0.0 | 0.56 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.01 Other | | 0.08472 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137479 ave 137479 max 137479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137479 Ave neighs/atom = 1185.16 Neighbor list builds = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1842635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842635 -13.830239 -13.830239 -5.4738684 9.4401547 -11.170683 -14.691077 -13.830239 0 1842700 -13.830379 -13.830379 -0.51130891 -0.62365806 -0.35721896 -0.55304972 -13.830379 0 1842800 -13.830382 -13.830382 -0.014759541 -0.0091466169 -0.062780462 0.027648457 -13.830382 0 1842900 -13.830382 -13.830382 -0.0012199707 -0.00060098877 -0.0022170594 -0.00084186399 -13.830382 0 1843000 -13.830382 -13.830382 0.00084925053 0.0021025931 0.00013912906 0.00030602942 -13.830382 0 1843100 -13.830382 -13.830382 1.203304e-05 -0.00029966505 0.00018592601 0.00014983815 -13.830382 0 1843200 -13.830382 -13.830382 -9.9774749e-07 2.6199838e-08 -1.6498719e-06 -1.3695704e-06 -13.830382 0 1843300 -13.830382 -13.830382 1.1030575e-08 4.6773059e-08 7.7638328e-10 -1.4457716e-08 -13.830382 0 1843342 -13.830382 -13.830382 6.7855672e-09 7.2175165e-09 6.6680658e-09 6.4711194e-09 -13.830382 0 Loop time of 10.5381 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8302394458 -13.8303818756 -13.8303818756 Force two-norm initial, final = 0.0677311 4.19209e-11 Force max component initial, final = 0.0474633 2.33083e-11 Final line search alpha, max atom move = 0.5 1.16542e-11 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.284 | 10.284 | 10.284 | 0.0 | 97.59 Neigh | 0.033034 | 0.033034 | 0.033034 | 0.0 | 0.31 Comm | 0.058239 | 0.058239 | 0.058239 | 0.0 | 0.55 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.00 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.01 Other | | 0.1621 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137615 ave 137615 max 137615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137615 Ave neighs/atom = 1186.34 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 : 1843342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843342 -13.831809 -13.831809 -2.128686 10.965563 -11.499378 -5.8522425 -13.831809 0 1843400 -13.831839 -13.831839 0.50978659 0.14577952 0.71660004 0.66698021 -13.831839 0 1843500 -13.83184 -13.83184 -0.012468218 0.053576778 -0.10613959 0.015158156 -13.83184 0 1843600 -13.83184 -13.83184 -0.0024093874 0.015224546 -0.020550448 -0.0019022601 -13.83184 0 1843700 -13.83184 -13.83184 0.00014306667 0.0044398141 -0.0048589443 0.0008483302 -13.83184 0 1843800 -13.83184 -13.83184 0.0023911936 0.011579929 -0.018677128 0.014270779 -13.83184 0 1843900 -13.83184 -13.83184 -0.0004871835 -0.00056006353 -0.00031978714 -0.00058169983 -13.83184 0 1844000 -13.83184 -13.83184 0.00060631656 0.00075437075 0.00068488024 0.00037969869 -13.83184 0 1844053 -13.83184 -13.83184 2.7018878e-07 -6.9132523e-05 5.1805293e-05 1.8137797e-05 -13.83184 0 Loop time of 10.5746 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8318091589 -13.8318403238 -13.8318403238 Force two-norm initial, final = 0.0548515 5.63148e-07 Force max component initial, final = 0.0371454 2.23238e-07 Final line search alpha, max atom move = 0.5 1.11619e-07 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.335 | 10.335 | 10.335 | 0.0 | 97.74 Neigh | 0.018595 | 0.018595 | 0.018595 | 0.0 | 0.18 Comm | 0.057226 | 0.057226 | 0.057226 | 0.0 | 0.54 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.01 Other | | 0.1625 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137581 ave 137581 max 137581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137581 Ave neighs/atom = 1186.04 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 : 1844053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844053 -13.829927 -13.829927 2.8992212 11.855077 -10.864557 7.7071443 -13.829927 0 1844100 -13.829971 -13.829971 0.092520339 0.17797045 -0.10050216 0.20009272 -13.829971 0 1844200 -13.829972 -13.829972 -0.002713569 -0.0097591266 -0.0024625245 0.0040809441 -13.829972 0 1844300 -13.829972 -13.829972 0.0079193704 0.0063149881 0.0099119764 0.0075311468 -13.829972 0 1844400 -13.829972 -13.829972 -0.0020466434 -0.002432722 -0.0023000192 -0.001407189 -13.829972 0 1844453 -13.829972 -13.829972 1.280965e-05 2.8002459e-05 3.3380888e-05 -2.2954397e-05 -13.829972 0 Loop time of 5.96405 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 = -13.8299270412 -13.8299718144 -13.8299718144 Force two-norm initial, final = 0.0578517 5.75397e-07 Force max component initial, final = 0.038292 1.20129e-07 Final line search alpha, max atom move = 1 1.20129e-07 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8241 | 5.8241 | 5.8241 | 0.0 | 97.65 Neigh | 0.014781 | 0.014781 | 0.014781 | 0.0 | 0.25 Comm | 0.032779 | 0.032779 | 0.032779 | 0.0 | 0.55 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.01 Other | | 0.09189 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137549 ave 137549 max 137549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137549 Ave neighs/atom = 1185.77 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 : 1844453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844453 -13.823994 -13.823994 9.090578 11.772874 -9.1761117 24.674971 -13.823994 0 1844500 -13.824327 -13.824327 -0.30079977 -0.0069051898 -0.25982133 -0.6356728 -13.824327 0 1844600 -13.824343 -13.824343 0.0051592914 0.22936064 -0.26341537 0.049532596 -13.824343 0 1844700 -13.824343 -13.824343 -0.041310758 -0.036887402 -0.050714041 -0.036330832 -13.824343 0 1844800 -13.824343 -13.824343 0.023234305 0.046728241 -0.010693009 0.033667684 -13.824343 0 1844900 -13.824343 -13.824343 0.0064203969 0.036410763 0.0061644413 -0.023314014 -13.824343 0 1845000 -13.824343 -13.824343 0.02329006 0.022383721 0.03834386 0.0091425999 -13.824343 0 1845100 -13.824343 -13.824343 0.011019865 0.00080005957 0.012189783 0.020069751 -13.824343 0 1845200 -13.824343 -13.824343 0.0001059892 0.00027273765 -8.3339935e-06 5.3563954e-05 -13.824343 0 1845282 -13.824343 -13.824343 -0.00054704614 -0.00054987533 -0.00057634905 -0.00051491404 -13.824343 0 Loop time of 12.3218 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8239941911 -13.8243428716 -13.8243428716 Force two-norm initial, final = 0.0947237 3.07939e-06 Force max component initial, final = 0.079707 1.86266e-06 Final line search alpha, max atom move = 1 1.86266e-06 Iterations, force evaluations = 829 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.014 | 12.014 | 12.014 | 0.0 | 97.50 Neigh | 0.052062 | 0.052062 | 0.052062 | 0.0 | 0.42 Comm | 0.067175 | 0.067175 | 0.067175 | 0.0 | 0.55 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.01 Other | | 0.1874 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137486 ave 137486 max 137486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137486 Ave neighs/atom = 1185.22 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 : 1845282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845282 -13.814619 -13.814619 14.751167 10.308895 -6.923283 40.867889 -13.814619 0 1845300 -13.815388 -13.815388 -1.7086684 0.33870929 -3.9918358 -1.4728787 -13.815388 0 1845400 -13.815496 -13.815496 -0.76018822 -0.76108622 -0.092317069 -1.4271614 -13.815496 0 1845500 -13.815505 -13.815505 0.87667809 2.353356 0.13931582 0.13736245 -13.815505 0 1845600 -13.815506 -13.815506 0.19339817 0.26729074 0.19026449 0.12263928 -13.815506 0 1845700 -13.815507 -13.815507 0.0081211975 0.030467424 -0.10397252 0.097868688 -13.815507 0 1845800 -13.815507 -13.815507 0.0041265434 0.0019986201 0.0037400265 0.0066409837 -13.815507 0 1845900 -13.815507 -13.815507 -3.822927e-06 -3.1478661e-07 1.5984687e-05 -2.7138681e-05 -13.815507 0 1845988 -13.815507 -13.815507 -1.2117e-08 -4.6962482e-09 -1.0048735e-08 -2.1606018e-08 -13.815507 0 Loop time of 10.5272 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8146192875 -13.8155070721 -13.8155070721 Force two-norm initial, final = 0.140872 4.24466e-09 Force max component initial, final = 0.132049 8.44928e-10 Final line search alpha, max atom move = 0.5 4.22464e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.264 | 10.264 | 10.264 | 0.0 | 97.50 Neigh | 0.044172 | 0.044172 | 0.044172 | 0.0 | 0.42 Comm | 0.057517 | 0.057517 | 0.057517 | 0.0 | 0.55 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.01 Other | | 0.1605 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137454 ave 137454 max 137454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137454 Ave neighs/atom = 1184.95 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 : 1845988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845988 -13.803295 -13.803295 18.579508 7.8263329 -4.7317248 52.643917 -13.803295 0 1846000 -13.804418 -13.804418 -1.6420292 -1.9702727 -0.28286935 -2.6729457 -13.804418 0 1846100 -13.804684 -13.804684 0.062915692 0.047847649 -0.1064438 0.24734323 -13.804684 0 1846200 -13.804685 -13.804685 0.038099986 0.073985453 0.10433731 -0.064022807 -13.804685 0 1846300 -13.804686 -13.804686 0.021488366 -0.083945433 0.090083395 0.058327137 -13.804686 0 1846400 -13.804686 -13.804686 0.0063046175 0.0061509827 0.0048149708 0.0079478991 -13.804686 0 1846500 -13.804686 -13.804686 0.00030514065 0.0026931907 -0.00027410887 -0.0015036599 -13.804686 0 1846504 -13.804686 -13.804686 -7.830491e-05 -0.00013546633 6.8048513e-05 -0.00016749692 -13.804686 0 Loop time of 7.70371 on 1 procs for 516 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8032949627 -13.8046855636 -13.8046855636 Force two-norm initial, final = 0.176425 1.5315e-06 Force max component initial, final = 0.17017 5.41363e-07 Final line search alpha, max atom move = 0.5 2.70682e-07 Iterations, force evaluations = 516 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.48 | 7.48 | 7.48 | 0.0 | 97.10 Neigh | 0.062474 | 0.062474 | 0.062474 | 0.0 | 0.81 Comm | 0.044029 | 0.044029 | 0.044029 | 0.0 | 0.57 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.01 Other | | 0.1165 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137294 ave 137294 max 137294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137294 Ave neighs/atom = 1183.57 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 : 1846504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846504 -13.791511 -13.791511 20.247247 5.0120218 -2.8898953 58.619613 -13.791511 0 1846600 -13.793144 -13.793144 0.29568477 0.31633478 -0.24337872 0.81409827 -13.793144 0 1846700 -13.793158 -13.793158 -0.10634573 -0.060743231 0.11004282 -0.36833678 -13.793158 0 1846800 -13.793158 -13.793158 0.093804507 0.15090722 -0.050642502 0.1811488 -13.793158 0 1846900 -13.793158 -13.793158 0.026959574 -0.056396451 0.14802606 -0.010750883 -13.793158 0 1847000 -13.793159 -13.793159 -0.052490783 -0.10803025 0.034809932 -0.084252029 -13.793159 0 1847100 -13.793159 -13.793159 -0.056169502 -0.03768698 -0.068586542 -0.062234984 -13.793159 0 1847200 -13.793159 -13.793159 -0.010560421 0.024933128 -0.053554541 -0.0030598509 -13.793159 0 1847300 -13.793159 -13.793159 0.0052803765 0.0043285719 0.006377051 0.0051355066 -13.793159 0 1847400 -13.793159 -13.793159 -0.00051041509 -0.0027826706 0.00020966392 0.0010417614 -13.793159 0 1847500 -13.793159 -13.793159 -0.00034733679 -0.00043834322 -0.00024303068 -0.00036063648 -13.793159 0 1847600 -13.793159 -13.793159 0.00049102512 0.00024206735 0.00092476492 0.00030624309 -13.793159 0 1847700 -13.793159 -13.793159 -7.32366e-06 -9.7851588e-06 -1.3233125e-05 1.0473032e-06 -13.793159 0 1847800 -13.793159 -13.793159 1.2555601e-06 2.0877285e-06 1.0267283e-06 6.5222332e-07 -13.793159 0 1847878 -13.793159 -13.793159 -5.5465597e-07 -9.3326695e-07 1.3946171e-09 -7.3209558e-07 -13.793159 0 Loop time of 20.3934 on 1 procs for 1374 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7915109572 -13.7931586596 -13.7931586596 Force two-norm initial, final = 0.194541 3.95099e-09 Force max component initial, final = 0.189588 3.02056e-09 Final line search alpha, max atom move = 1 3.02056e-09 Iterations, force evaluations = 1374 2744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.872 | 19.872 | 19.872 | 0.0 | 97.44 Neigh | 0.095223 | 0.095223 | 0.095223 | 0.0 | 0.47 Comm | 0.1122 | 0.1122 | 0.1122 | 0.0 | 0.55 Output | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.00 Modify | 0.0011723 | 0.0011723 | 0.0011723 | 0.0 | 0.01 Other | | 0.3122 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137062 ave 137062 max 137062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137062 Ave neighs/atom = 1181.57 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 : 1847878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847878 -13.780243 -13.780243 20.043482 2.39966 -1.6398733 59.370661 -13.780243 0 1847900 -13.781712 -13.781712 -0.15630049 0.69079549 1.497352 -2.657049 -13.781712 0 1848000 -13.781885 -13.781885 0.18136558 0.74014297 -0.22458488 0.028538666 -13.781885 0 1848100 -13.781886 -13.781886 -0.033289677 0.07173807 -0.031860486 -0.13974662 -13.781886 0 1848200 -13.781886 -13.781886 -0.011012249 -0.02492599 0.014477777 -0.022588533 -13.781886 0 1848300 -13.781886 -13.781886 0.0050261336 0.027871844 -0.010697136 -0.0020963072 -13.781886 0 1848400 -13.781886 -13.781886 0.0015051104 -0.001391556 0.0069806804 -0.0010737932 -13.781886 0 1848500 -13.781886 -13.781886 0.00028930508 0.0013602616 -0.0011592067 0.00066686037 -13.781886 0 1848600 -13.781886 -13.781886 0.0010526452 0.0013393692 0.00058116766 0.0012373987 -13.781886 0 1848700 -13.781886 -13.781886 -1.4455372e-05 -2.3454807e-05 1.9372605e-05 -3.9283914e-05 -13.781886 0 1848800 -13.781886 -13.781886 -1.3276869e-07 -9.4323029e-08 -2.6641571e-07 -3.756735e-08 -13.781886 0 1848900 -13.781886 -13.781886 5.2293083e-08 1.8394036e-08 6.3319024e-08 7.516619e-08 -13.781886 0 1848931 -13.781886 -13.781886 1.7503189e-08 2.0864762e-08 2.3251873e-08 8.3929332e-09 -13.781886 0 Loop time of 15.6689 on 1 procs for 1053 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7802430172 -13.7818864462 -13.7818864462 Force two-norm initial, final = 0.196325 1.28027e-10 Force max component initial, final = 0.192135 7.52913e-11 Final line search alpha, max atom move = 1 7.52913e-11 Iterations, force evaluations = 1053 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.253 | 15.253 | 15.253 | 0.0 | 97.35 Neigh | 0.084899 | 0.084899 | 0.084899 | 0.0 | 0.54 Comm | 0.088316 | 0.088316 | 0.088316 | 0.0 | 0.56 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.01 Other | | 0.2412 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136982 ave 136982 max 136982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136982 Ave neighs/atom = 1180.88 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 : 1848931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848931 -13.76998 -13.76998 18.733801 0.45993474 -0.82306772 56.564535 -13.76998 0 1849000 -13.77141 -13.77141 -4.3710284 -12.0227 0.83387473 -1.9242597 -13.77141 0 1849100 -13.771448 -13.771448 -0.35511839 -0.82440128 -0.1301969 -0.11075698 -13.771448 0 1849200 -13.771448 -13.771448 -0.13929282 -0.17157004 -0.11083422 -0.13547419 -13.771448 0 1849300 -13.771448 -13.771448 0.0087538961 0.0036837942 -0.0041842369 0.026762131 -13.771448 0 1849400 -13.771448 -13.771448 -0.00089714375 0.00032480491 0.0037259442 -0.0067421804 -13.771448 0 1849500 -13.771448 -13.771448 0.00095597282 0.00026936783 -0.0014020488 0.0040005995 -13.771448 0 1849574 -13.771448 -13.771448 -0.00029447988 -0.00022473374 9.7807784e-05 -0.00075651368 -13.771448 0 Loop time of 9.58799 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7699797655 -13.7714479142 -13.7714479142 Force two-norm initial, final = 0.186843 2.66712e-06 Force max component initial, final = 0.183169 2.44966e-06 Final line search alpha, max atom move = 1 2.44966e-06 Iterations, force evaluations = 643 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3279 | 9.3279 | 9.3279 | 0.0 | 97.29 Neigh | 0.056805 | 0.056805 | 0.056805 | 0.0 | 0.59 Comm | 0.054487 | 0.054487 | 0.054487 | 0.0 | 0.57 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.01 Other | | 0.148 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137028 ave 137028 max 137028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137028 Ave neighs/atom = 1181.28 Neighbor list builds = 31 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1849574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849574 -13.760912 -13.760912 16.797987 -0.89056031 -0.34893397 51.633456 -13.760912 0 1849600 -13.762021 -13.762021 0.93411987 2.4846676 -1.5635351 1.8812272 -13.762021 0 1849700 -13.762128 -13.762128 0.016848528 -0.023360362 0.062260517 0.011645428 -13.762128 0 1849800 -13.762128 -13.762128 -0.09921238 -0.0044081768 -0.12175192 -0.17147705 -13.762128 0 1849900 -13.762128 -13.762128 -0.0057633226 -0.01365612 -0.0092959598 0.0056621121 -13.762128 0 1850000 -13.762128 -13.762128 0.00015002479 0.002399197 0.00099459584 -0.0029437185 -13.762128 0 1850100 -13.762128 -13.762128 2.1553413e-05 3.2925316e-05 2.3971058e-05 7.7638658e-06 -13.762128 0 1850200 -13.762128 -13.762128 1.2305623e-06 1.250455e-06 9.8668855e-07 1.4545434e-06 -13.762128 0 1850280 -13.762128 -13.762128 -4.5738825e-10 -8.1781375e-09 9.410974e-09 -2.6050013e-09 -13.762128 0 Loop time of 10.4681 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7609115084 -13.7621283243 -13.7621283243 Force two-norm initial, final = 0.170559 6.32878e-10 Force max component initial, final = 0.167304 1.38967e-10 Final line search alpha, max atom move = 0.5 6.94833e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.21 | 10.21 | 10.21 | 0.0 | 97.53 Neigh | 0.036541 | 0.036541 | 0.036541 | 0.0 | 0.35 Comm | 0.058369 | 0.058369 | 0.058369 | 0.0 | 0.56 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.01 Other | | 0.1623 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136949 ave 136949 max 136949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136949 Ave neighs/atom = 1180.59 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 : 1850280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850280 -13.753078 -13.753078 14.624205 -1.6946434 -0.08081019 45.64807 -13.753078 0 1850300 -13.753929 -13.753929 -7.6157824 -3.2790207 -10.311884 -9.2564424 -13.753929 0 1850400 -13.75403 -13.75403 -0.003174664 -0.032201615 0.12255154 -0.099873921 -13.75403 0 1850500 -13.754031 -13.754031 0.14688124 0.049835333 0.24174301 0.14906539 -13.754031 0 1850600 -13.754031 -13.754031 0.025050633 0.016733645 0.03130226 0.027115993 -13.754031 0 1850700 -13.754031 -13.754031 0.0029905283 0.0052209906 0.0019842922 0.0017663022 -13.754031 0 1850800 -13.754031 -13.754031 7.7350272e-05 3.2596805e-05 0.00013517493 6.4279079e-05 -13.754031 0 1850900 -13.754031 -13.754031 6.155172e-07 7.5816129e-07 1.3676842e-07 9.5162188e-07 -13.754031 0 1850926 -13.754031 -13.754031 -5.5087817e-09 6.4209338e-08 -2.6934385e-08 -5.3801298e-08 -13.754031 0 Loop time of 9.6749 on 1 procs for 646 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.753078374 -13.7540306156 -13.7540306156 Force two-norm initial, final = 0.150866 3.3255e-10 Force max component initial, final = 0.147996 2.08298e-10 Final line search alpha, max atom move = 0.5 1.04149e-10 Iterations, force evaluations = 646 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4044 | 9.4044 | 9.4044 | 0.0 | 97.20 Neigh | 0.065228 | 0.065228 | 0.065228 | 0.0 | 0.67 Comm | 0.055979 | 0.055979 | 0.055979 | 0.0 | 0.58 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.01 Other | | 0.1484 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136829 ave 136829 max 136829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136829 Ave neighs/atom = 1179.56 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 : 1850926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850926 -13.74645 -13.74645 12.451071 -2.0404459 0.046454276 39.347204 -13.74645 0 1851000 -13.74715 -13.74715 0.36761284 0.32946337 0.46110976 0.31226538 -13.74715 0 1851100 -13.747159 -13.747159 0.067398624 0.19340471 -0.03872379 0.04751495 -13.747159 0 1851200 -13.747159 -13.747159 0.021038513 0.039276917 -0.033964155 0.057802775 -13.747159 0 1851300 -13.747159 -13.747159 0.033462527 0.0020311909 0.025376657 0.072979732 -13.747159 0 1851400 -13.747159 -13.747159 0.0031545637 -0.0039471628 0.0053884487 0.0080224053 -13.747159 0 1851500 -13.747159 -13.747159 4.2309674e-05 1.7282477e-05 9.4362062e-05 1.5284483e-05 -13.747159 0 1851600 -13.747159 -13.747159 -1.3526861e-07 9.6546815e-07 8.3000232e-07 -2.2012763e-06 -13.747159 0 1851632 -13.747159 -13.747159 4.495393e-10 1.1598188e-09 6.9904436e-10 -5.1024524e-10 -13.747159 0 Loop time of 10.4653 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7464498017 -13.7471592478 -13.7471592478 Force two-norm initial, final = 0.130118 7.03226e-10 Force max component initial, final = 0.127635 1.64285e-10 Final line search alpha, max atom move = 0.5 8.21425e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.185 | 10.185 | 10.185 | 0.0 | 97.32 Neigh | 0.054193 | 0.054193 | 0.054193 | 0.0 | 0.52 Comm | 0.057879 | 0.057879 | 0.057879 | 0.0 | 0.55 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.01 Other | | 0.167 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136741 ave 136741 max 136741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136741 Ave neighs/atom = 1178.8 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 : 1851632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851632 -13.740973 -13.740973 10.23285 -2.1443547 0.074389005 32.768517 -13.740973 0 1851700 -13.741452 -13.741452 -0.11253646 -0.039699386 0.14321509 -0.4411251 -13.741452 0 1851800 -13.741472 -13.741472 -0.027648897 -0.061704383 0.062728055 -0.083970363 -13.741472 0 1851900 -13.741472 -13.741472 -0.014334535 -0.11398458 0.008804976 0.062175995 -13.741472 0 1852000 -13.741472 -13.741472 -0.0010991787 -0.00072926615 -0.0020836358 -0.00048463421 -13.741472 0 1852100 -13.741472 -13.741472 0.0086791114 0.012629171 0.0033814515 0.010026712 -13.741472 0 1852200 -13.741472 -13.741472 -0.0083803338 -0.013286505 -0.0060035371 -0.0058509596 -13.741472 0 1852300 -13.741473 -13.741473 0.0019644583 -0.001740035 0.011021097 -0.0033876875 -13.741473 0 1852400 -13.741473 -13.741473 0.00034678077 0.00097822623 0.0003080008 -0.00024588472 -13.741473 0 1852500 -13.741473 -13.741473 0.00028803455 0.00021790612 0.00050880678 0.00013739074 -13.741473 0 1852561 -13.741473 -13.741473 -3.9310128e-06 -6.2385063e-06 7.3855451e-06 -1.2940077e-05 -13.741473 0 Loop time of 13.7645 on 1 procs for 929 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7409732526 -13.7414725005 -13.7414725005 Force two-norm initial, final = 0.108464 5.28284e-08 Force max component initial, final = 0.106344 4.19948e-08 Final line search alpha, max atom move = 1 4.19948e-08 Iterations, force evaluations = 929 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.423 | 13.423 | 13.423 | 0.0 | 97.52 Neigh | 0.054236 | 0.054236 | 0.054236 | 0.0 | 0.39 Comm | 0.075428 | 0.075428 | 0.075428 | 0.0 | 0.55 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.01 Other | | 0.2105 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136733 ave 136733 max 136733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136733 Ave neighs/atom = 1178.73 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 : 1852561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852561 -13.736578 -13.736578 8.1657307 -2.0087558 0.10190547 26.404042 -13.736578 0 1852600 -13.736892 -13.736892 0.068934888 -0.53827134 0.73877739 0.0062986176 -13.736892 0 1852700 -13.736906 -13.736906 0.022172273 0.048811909 -0.019417328 0.037122238 -13.736906 0 1852800 -13.736907 -13.736907 -0.050315157 -0.035780082 -0.09407463 -0.02109076 -13.736907 0 1852900 -13.736907 -13.736907 -0.0069736487 -0.022573229 0.0087868741 -0.0071345907 -13.736907 0 1853000 -13.736907 -13.736907 -0.0021141765 0.0015013813 0.0026021797 -0.010446091 -13.736907 0 1853100 -13.736907 -13.736907 0.002642797 0.0011619097 0.00157645 0.0051900314 -13.736907 0 1853200 -13.736907 -13.736907 -0.0016284022 -0.0016742699 -0.0014651244 -0.0017458123 -13.736907 0 1853300 -13.736907 -13.736907 -9.9675254e-05 -3.4251694e-05 -0.00013148701 -0.00013328705 -13.736907 0 1853400 -13.736907 -13.736907 -1.0389239e-05 -2.7854747e-05 -3.0569273e-05 2.7256304e-05 -13.736907 0 1853500 -13.736907 -13.736907 3.9437126e-06 1.7677708e-06 6.6537503e-06 3.4096168e-06 -13.736907 0 1853566 -13.736907 -13.736907 1.1061738e-07 1.6607539e-07 6.3883367e-08 1.0189337e-07 -13.736907 0 Loop time of 14.8435 on 1 procs for 1005 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.736578202 -13.7369068867 -13.7369068867 Force two-norm initial, final = 0.0874714 7.50884e-10 Force max component initial, final = 0.0857237 5.39374e-10 Final line search alpha, max atom move = 1 5.39374e-10 Iterations, force evaluations = 1005 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.489 | 14.489 | 14.489 | 0.0 | 97.61 Neigh | 0.043524 | 0.043524 | 0.043524 | 0.0 | 0.29 Comm | 0.080693 | 0.080693 | 0.080693 | 0.0 | 0.54 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.01 Other | | 0.2292 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136741 ave 136741 max 136741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136741 Ave neighs/atom = 1178.8 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 : 1853566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853566 -13.733204 -13.733204 6.254228 -1.6717055 0.10431609 20.330073 -13.733204 0 1853600 -13.733385 -13.733385 -0.70696847 -3.0258856 -2.8194921 3.7244723 -13.733385 0 1853700 -13.733401 -13.733401 -0.015904867 -0.017273013 -0.011790794 -0.018650794 -13.733401 0 1853800 -13.733401 -13.733401 0.016579431 0.020126416 0.023642108 0.0059697694 -13.733401 0 1853900 -13.733401 -13.733401 0.00034859906 0.0088587922 0.0039045223 -0.011717517 -13.733401 0 1854000 -13.733401 -13.733401 0.0003934163 0.00066162208 -0.0006189049 0.0011375317 -13.733401 0 1854026 -13.733401 -13.733401 0.0021748928 0.0016931313 0.00063225402 0.0041992932 -13.733401 0 Loop time of 6.78917 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 = -13.7332036697 -13.7334008526 -13.7334008526 Force two-norm initial, final = 0.0673829 1.48902e-05 Force max component initial, final = 0.0660254 1.3638e-05 Final line search alpha, max atom move = 1 1.3638e-05 Iterations, force evaluations = 460 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6254 | 6.6254 | 6.6254 | 0.0 | 97.59 Neigh | 0.021625 | 0.021625 | 0.021625 | 0.0 | 0.32 Comm | 0.037223 | 0.037223 | 0.037223 | 0.0 | 0.55 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.00 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.01 Other | | 0.1043 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136709 ave 136709 max 136709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136709 Ave neighs/atom = 1178.53 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 : 1854026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854026 -13.730801 -13.730801 4.4534843 -1.2192223 0.10361544 14.47606 -13.730801 0 1854100 -13.730901 -13.730901 -0.057915993 -0.035145016 -0.085147209 -0.053455753 -13.730901 0 1854200 -13.730902 -13.730902 0.10974115 0.081703912 0.053021265 0.19449828 -13.730902 0 1854300 -13.730902 -13.730902 0.041815769 0.069953815 0.051575791 0.0039177001 -13.730902 0 1854400 -13.730902 -13.730902 -0.0067672856 -0.0053811111 0.0014878782 -0.016408624 -13.730902 0 1854468 -13.730902 -13.730902 -0.0022167522 -0.0035239667 -0.0026566741 -0.00046961597 -13.730902 0 Loop time of 6.54096 on 1 procs for 442 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7308006391 -13.730901942 -13.730901942 Force two-norm initial, final = 0.0479889 1.44654e-05 Force max component initial, final = 0.0470255 1.14499e-05 Final line search alpha, max atom move = 1 1.14499e-05 Iterations, force evaluations = 442 883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.392 | 6.392 | 6.392 | 0.0 | 97.72 Neigh | 0.011126 | 0.011126 | 0.011126 | 0.0 | 0.17 Comm | 0.035788 | 0.035788 | 0.035788 | 0.0 | 0.55 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.00 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.01 Other | | 0.1015 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136677 ave 136677 max 136677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136677 Ave neighs/atom = 1178.25 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1854468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854468 -13.729332 -13.729332 2.6737818 -0.76545984 0.012851273 8.773954 -13.729332 0 1854500 -13.729367 -13.729367 -0.55493057 0.20384371 -0.84662266 -1.0220128 -13.729367 0 1854600 -13.72937 -13.72937 -0.0088862601 0.03280441 -0.13780966 0.078346466 -13.72937 0 1854700 -13.72937 -13.72937 0.08993543 0.079066144 0.13222436 0.058515782 -13.72937 0 1854800 -13.72937 -13.72937 -0.0033046105 0.00063500034 -0.036169263 0.025620431 -13.72937 0 1854900 -13.729371 -13.729371 0.010364955 0.0050598215 0.013159743 0.012875301 -13.729371 0 1855000 -13.729371 -13.729371 -0.0007214254 -0.0012212247 -0.001494546 0.00055149448 -13.729371 0 1855100 -13.729371 -13.729371 -4.9108046e-06 1.7512339e-05 -6.6950536e-06 -2.5549699e-05 -13.729371 0 1855200 -13.729371 -13.729371 -2.1230344e-08 -4.1959307e-08 -4.7015387e-08 2.5283662e-08 -13.729371 0 1855300 -13.729371 -13.729371 7.162404e-09 5.5691555e-09 6.8159919e-09 9.1020644e-09 -13.729371 0 1855337 -13.729371 -13.729371 4.6189598e-11 -3.958078e-10 -5.4192936e-10 1.076306e-09 -13.729371 0 Loop time of 12.8331 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 = -13.7293323741 -13.7293705259 -13.7293705259 Force two-norm initial, final = 0.0290984 5.92481e-12 Force max component initial, final = 0.0285075 3.49705e-12 Final line search alpha, max atom move = 1 3.49705e-12 Iterations, force evaluations = 869 1735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.553 | 12.553 | 12.553 | 0.0 | 97.82 Neigh | 0.010926 | 0.010926 | 0.010926 | 0.0 | 0.09 Comm | 0.069341 | 0.069341 | 0.069341 | 0.0 | 0.54 Output | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.00 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.01 Other | | 0.1984 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136749 ave 136749 max 136749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136749 Ave neighs/atom = 1178.87 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1855337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855337 -13.728777 -13.728777 0.9975098 -0.30042597 -0.010517403 3.3034728 -13.728777 0 1855400 -13.728782 -13.728782 0.037161687 0.020809896 -0.00089168082 0.091566848 -13.728782 0 1855500 -13.728782 -13.728782 0.011368117 0.023084737 -0.025597959 0.036617572 -13.728782 0 1855600 -13.728782 -13.728782 0.0017835961 0.0042799735 -0.0014305939 0.0025014088 -13.728782 0 1855700 -13.728782 -13.728782 -0.00037019202 -0.00018334153 -0.00073648818 -0.00019074634 -13.728782 0 1855800 -13.728782 -13.728782 -0.00021326903 -0.00072023341 -6.9541626e-05 0.00014996793 -13.728782 0 1855900 -13.728782 -13.728782 0.00015839221 -0.00023737748 -0.00016409255 0.00087664667 -13.728782 0 1856000 -13.728782 -13.728782 8.475502e-05 0.00010716032 2.1784216e-05 0.00012532052 -13.728782 0 1856100 -13.728782 -13.728782 -1.6741351e-06 -9.800967e-07 -2.1095287e-06 -1.9327798e-06 -13.728782 0 1856105 -13.728782 -13.728782 9.1751586e-08 -1.552885e-07 -5.2702368e-08 4.8324563e-07 -13.728782 0 Loop time of 11.3558 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.7287766067 -13.7287822003 -13.7287822003 Force two-norm initial, final = 0.0109637 2.05079e-09 Force max component initial, final = 0.0107346 1.5703e-09 Final line search alpha, max atom move = 0.5 7.8515e-10 Iterations, force evaluations = 768 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.111 | 11.111 | 11.111 | 0.0 | 97.85 Neigh | 0.0074856 | 0.0074856 | 0.0074856 | 0.0 | 0.07 Comm | 0.061246 | 0.061246 | 0.061246 | 0.0 | 0.54 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.01 Other | | 0.175 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136735 ave 136735 max 136735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136735 Ave neighs/atom = 1178.75 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1856105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856105 -13.729124 -13.729124 -0.60517666 0.15060782 -0.024439972 -1.9416978 -13.729124 0 1856200 -13.729126 -13.729126 -0.016866466 -0.025226153 -0.01023686 -0.015136386 -13.729126 0 1856300 -13.729126 -13.729126 0.00013783829 5.3697636e-05 0.00019125197 0.00016856527 -13.729126 0 1856400 -13.729126 -13.729126 -4.2511482e-06 -2.1499327e-06 -9.0587199e-06 -1.5447919e-06 -13.729126 0 1856500 -13.729126 -13.729126 7.9718449e-06 1.6478803e-05 1.7577023e-05 -1.0140291e-05 -13.729126 0 1856600 -13.729126 -13.729126 -4.3840836e-08 -1.1091894e-07 2.1402342e-08 -4.2005905e-08 -13.729126 0 1856699 -13.729126 -13.729126 -5.6472271e-10 -4.9090256e-09 -5.0873723e-10 3.7235947e-09 -13.729126 0 Loop time of 8.78883 on 1 procs for 594 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7291239245 -13.7291258366 -13.7291258366 Force two-norm initial, final = 0.00643385 2.88813e-11 Force max component initial, final = 0.00630979 1.5952e-11 Final line search alpha, max atom move = 1 1.5952e-11 Iterations, force evaluations = 594 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.601 | 8.601 | 8.601 | 0.0 | 97.86 Neigh | 0.0037949 | 0.0037949 | 0.0037949 | 0.0 | 0.04 Comm | 0.046881 | 0.046881 | 0.046881 | 0.0 | 0.53 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.01 Other | | 0.1364 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136703 ave 136703 max 136703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136703 Ave neighs/atom = 1178.47 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1856699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856699 -13.730382 -13.730382 -2.1308217 0.69567312 -0.059546238 -7.0285919 -13.730382 0 1856700 -13.730383 -13.730383 0.94195119 1.5831468 1.2927025 -0.049995707 -13.730383 0 1856800 -13.730407 -13.730407 0.087838986 -0.033595677 0.13005168 0.16706095 -13.730407 0 1856900 -13.730408 -13.730408 0.059044454 0.068924224 -6.4247994e-05 0.10827339 -13.730408 0 1857000 -13.730408 -13.730408 -0.00029654346 -0.0038832076 -0.0040752803 0.0070688576 -13.730408 0 1857100 -13.730408 -13.730408 -0.00014257118 0.016522919 -0.033091011 0.016140378 -13.730408 0 1857200 -13.730408 -13.730408 -3.1672019e-05 -5.5568721e-05 9.9182667e-05 -0.00013863 -13.730408 0 1857300 -13.730408 -13.730408 1.425982e-05 1.0858407e-05 3.1678132e-06 2.8753239e-05 -13.730408 0 1857400 -13.730408 -13.730408 -5.908523e-07 -6.3053429e-07 -4.3281915e-07 -7.0920346e-07 -13.730408 0 1857500 -13.730408 -13.730408 -2.823477e-09 1.413389e-08 -1.0904886e-08 -1.1699435e-08 -13.730408 0 1857600 -13.730408 -13.730408 -6.6239538e-09 3.7358537e-10 4.2228524e-09 -2.4468299e-08 -13.730408 0 1857687 -13.730408 -13.730408 1.1948949e-09 -9.2885161e-10 1.5677126e-09 2.9458237e-09 -13.730408 0 Loop time of 14.5984 on 1 procs for 988 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7303818505 -13.7304078526 -13.7304078526 Force two-norm initial, final = 0.0233394 1.23104e-11 Force max component initial, final = 0.0228397 9.57255e-12 Final line search alpha, max atom move = 1 9.57255e-12 Iterations, force evaluations = 988 1973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.282 | 14.282 | 14.282 | 0.0 | 97.83 Neigh | 0.010852 | 0.010852 | 0.010852 | 0.0 | 0.07 Comm | 0.078454 | 0.078454 | 0.078454 | 0.0 | 0.54 Output | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.00 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.01 Other | | 0.2262 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136639 ave 136639 max 136639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136639 Ave neighs/atom = 1177.92 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 : 1857687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857687 -13.732572 -13.732572 -3.7388687 1.0385661 -0.099238688 -12.155933 -13.732572 0 1857700 -13.732634 -13.732634 0.32232734 0.33639214 0.40166642 0.22892344 -13.732634 0 1857800 -13.732649 -13.732649 -0.12389751 -0.17336782 -0.11905456 -0.079270136 -13.732649 0 1857900 -13.73265 -13.73265 -0.016201728 -0.012992523 -0.0071675202 -0.028445141 -13.73265 0 1858000 -13.73265 -13.73265 -0.0085751306 0.031418284 0.0059482256 -0.063091901 -13.73265 0 1858059 -13.73265 -13.73265 8.1128906e-06 1.1736734e-07 2.5299675e-05 -1.0783707e-06 -13.73265 0 Loop time of 5.53646 on 1 procs for 372 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7325715323 -13.7326497005 -13.7326497005 Force two-norm initial, final = 0.0403044 1.15577e-06 Force max component initial, final = 0.0394974 2.48182e-07 Final line search alpha, max atom move = 0.5 1.24091e-07 Iterations, force evaluations = 372 743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4035 | 5.4035 | 5.4035 | 0.0 | 97.60 Neigh | 0.017996 | 0.017996 | 0.017996 | 0.0 | 0.33 Comm | 0.030371 | 0.030371 | 0.030371 | 0.0 | 0.55 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.00 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.01 Other | | 0.08412 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136679 ave 136679 max 136679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136679 Ave neighs/atom = 1178.27 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 : 1858059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858059 -13.735728 -13.735728 -5.2767904 1.422013 -0.12845944 -17.123925 -13.735728 0 1858100 -13.735878 -13.735878 0.018628443 0.11524876 0.31384649 -0.37320992 -13.735878 0 1858200 -13.735887 -13.735887 0.034118497 -0.028470128 0.046665726 0.084159894 -13.735887 0 1858300 -13.735887 -13.735887 0.0062387265 0.0093326093 0.024775263 -0.015391693 -13.735887 0 1858400 -13.735887 -13.735887 0.00020540152 0.00053197004 0.00016190629 -7.767177e-05 -13.735887 0 1858413 -13.735887 -13.735887 1.0174902e-05 7.2467414e-05 -2.4156788e-05 -1.7785921e-05 -13.735887 0 Loop time of 5.25338 on 1 procs for 354 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.735728295 -13.7358868136 -13.7358868136 Force two-norm initial, final = 0.0567645 3.46463e-07 Force max component initial, final = 0.0556302 2.35363e-07 Final line search alpha, max atom move = 0.5 1.17682e-07 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1178 | 5.1178 | 5.1178 | 0.0 | 97.42 Neigh | 0.025025 | 0.025025 | 0.025025 | 0.0 | 0.48 Comm | 0.029032 | 0.029032 | 0.029032 | 0.0 | 0.55 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.01 Other | | 0.08112 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136727 ave 136727 max 136727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136727 Ave neighs/atom = 1178.68 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 : 1858413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858413 -13.7399 -13.7399 -6.8539053 1.6272191 -0.14286314 -22.046072 -13.7399 0 1858500 -13.740165 -13.740165 0.14691873 0.0083259837 -0.15404245 0.58647266 -13.740165 0 1858600 -13.740167 -13.740167 0.083587818 0.070613026 -0.066249128 0.24639956 -13.740167 0 1858700 -13.740168 -13.740168 0.038951888 0.12484403 0.0018589018 -0.0098472714 -13.740168 0 1858800 -13.740168 -13.740168 -0.015774198 -0.001944028 -0.0019151999 -0.043463367 -13.740168 0 1858900 -13.740168 -13.740168 -0.0026780037 -0.0048009873 -0.0049769904 0.0017439667 -13.740168 0 1859000 -13.740168 -13.740168 0.0020127204 0.0011196136 0.0011115157 0.003807032 -13.740168 0 1859100 -13.740168 -13.740168 0.00032432498 0.00078168632 0.00082646286 -0.00063517422 -13.740168 0 1859200 -13.740168 -13.740168 0.00066196789 0.0014730161 -0.0005153939 0.0010282814 -13.740168 0 1859300 -13.740168 -13.740168 0.00035097613 0.0001745578 0.00035307278 0.00052529782 -13.740168 0 1859400 -13.740168 -13.740168 5.4173753e-05 9.8424726e-06 0.00010694028 4.5738511e-05 -13.740168 0 1859500 -13.740168 -13.740168 -6.6234548e-05 -7.1060363e-05 -0.00021553196 8.7888683e-05 -13.740168 0 1859600 -13.740168 -13.740168 6.5024341e-05 6.8610804e-05 6.9029891e-06 0.00011955923 -13.740168 0 1859700 -13.740168 -13.740168 2.9142214e-06 6.7126288e-06 4.7375703e-06 -2.7075348e-06 -13.740168 0 1859800 -13.740168 -13.740168 -6.2568776e-07 1.1344095e-07 -4.4511744e-07 -1.5453868e-06 -13.740168 0 1859821 -13.740168 -13.740168 -1.9785619e-10 4.4154233e-09 -7.5629173e-09 2.5539254e-09 -13.740168 0 Loop time of 20.8196 on 1 procs for 1408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.739900046 -13.7401683513 -13.7401683513 Force two-norm initial, final = 0.0730258 1.30729e-09 Force max component initial, final = 0.0716037 2.53929e-10 Final line search alpha, max atom move = 0.5 1.26965e-10 Iterations, force evaluations = 1408 2811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.35 | 20.35 | 20.35 | 0.0 | 97.75 Neigh | 0.036138 | 0.036138 | 0.036138 | 0.0 | 0.17 Comm | 0.11148 | 0.11148 | 0.11148 | 0.0 | 0.54 Output | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.00 Modify | 0.0012026 | 0.0012026 | 0.0012026 | 0.0 | 0.01 Other | | 0.3197 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136775 ave 136775 max 136775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136775 Ave neighs/atom = 1179.09 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 : 1859821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859821 -13.745145 -13.745145 -8.4311738 1.7583345 -0.14874934 -26.903107 -13.745145 0 1859900 -13.745548 -13.745548 0.036376555 0.036397235 0.041251958 0.031480472 -13.745548 0 1860000 -13.745553 -13.745553 -0.013185879 0.027532644 0.022922191 -0.090012473 -13.745553 0 1860100 -13.745554 -13.745554 0.020433974 0.0077812359 0.0168746 0.036646086 -13.745554 0 1860200 -13.745554 -13.745554 0.021949788 0.010579974 0.0076269657 0.047642424 -13.745554 0 1860300 -13.745554 -13.745554 -0.00056902409 -0.0049713823 -0.0076882053 0.010952515 -13.745554 0 1860400 -13.745554 -13.745554 -0.0024625457 -0.0037527178 -0.0027932864 -0.00084163289 -13.745554 0 1860500 -13.745554 -13.745554 -4.555057e-05 -1.1427742e-05 -3.3200727e-05 -9.2023242e-05 -13.745554 0 1860527 -13.745554 -13.745554 -1.8875261e-08 4.6402744e-07 -5.8106792e-07 6.0414698e-08 -13.745554 0 Loop time of 10.4877 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7451452678 -13.7455535726 -13.7455535726 Force two-norm initial, final = 0.0890575 3.37711e-08 Force max component initial, final = 0.0873519 6.45992e-09 Final line search alpha, max atom move = 0.5 3.22996e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.215 | 10.215 | 10.215 | 0.0 | 97.40 Neigh | 0.051255 | 0.051255 | 0.051255 | 0.0 | 0.49 Comm | 0.058889 | 0.058889 | 0.058889 | 0.0 | 0.56 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.00 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.01 Other | | 0.162 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136819 ave 136819 max 136819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136819 Ave neighs/atom = 1179.47 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 : 1860527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860527 -13.751526 -13.751526 -10.074752 1.6092825 -0.099955747 -31.733582 -13.751526 0 1860600 -13.752095 -13.752095 -0.80269018 -1.4603024 -0.56476665 -0.38300151 -13.752095 0 1860700 -13.752102 -13.752102 0.61333413 0.60838752 0.14311732 1.0884975 -13.752102 0 1860800 -13.752104 -13.752104 -0.010770614 -0.30004443 0.28203304 -0.014300454 -13.752104 0 1860900 -13.752105 -13.752105 0.048340685 0.32554112 0.4161032 -0.59662226 -13.752105 0 1861000 -13.752105 -13.752105 0.0032428127 0.00092077484 0.0066470437 0.0021606196 -13.752105 0 1861100 -13.752105 -13.752105 5.9548984e-05 0.0023632911 -0.0025427495 0.00035810538 -13.752105 0 1861200 -13.752105 -13.752105 -0.00057527262 -0.0011072123 -6.657716e-05 -0.00055202837 -13.752105 0 1861232 -13.752105 -13.752105 -7.0679765e-09 -1.0911245e-07 -5.2379949e-08 1.4028847e-07 -13.752105 0 Loop time of 10.4933 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.751526316 -13.7521053912 -13.7521053912 Force two-norm initial, final = 0.104945 3.40049e-08 Force max component initial, final = 0.102997 9.34016e-09 Final line search alpha, max atom move = 0.5 4.67008e-09 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.212 | 10.212 | 10.212 | 0.0 | 97.32 Neigh | 0.058361 | 0.058361 | 0.058361 | 0.0 | 0.56 Comm | 0.059474 | 0.059474 | 0.059474 | 0.0 | 0.57 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.01 Other | | 0.1621 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136883 ave 136883 max 136883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136883 Ave neighs/atom = 1180.03 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 : 1861232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861232 -13.7591 -13.7591 -11.626172 1.3979696 -0.020593398 -36.255893 -13.7591 0 1861300 -13.759848 -13.759848 1.092637 -0.19890898 1.8040183 1.6728018 -13.759848 0 1861400 -13.75987 -13.75987 -0.39716471 -0.73294079 -0.38146941 -0.07708393 -13.75987 0 1861500 -13.759873 -13.759873 -0.219935 -0.038635095 -0.40989137 -0.21127853 -13.759873 0 1861600 -13.759875 -13.759875 0.026685359 0.0047512588 0.0090729114 0.066231908 -13.759875 0 1861700 -13.759875 -13.759875 -0.022649585 -0.011655839 -0.044046323 -0.012246593 -13.759875 0 1861800 -13.759875 -13.759875 -0.00016584499 -0.00044481275 0.00042654833 -0.00047927055 -13.759875 0 1861900 -13.759875 -13.759875 0.00040938131 0.0006639487 0.00092363983 -0.00035944461 -13.759875 0 1861938 -13.759875 -13.759875 -6.7169952e-08 1.7897946e-07 -2.2359933e-07 -1.5688999e-07 -13.759875 0 Loop time of 10.5262 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7590997274 -13.7598754452 -13.7598754452 Force two-norm initial, final = 0.119835 7.55443e-08 Force max component initial, final = 0.117622 1.35566e-08 Final line search alpha, max atom move = 0.5 6.77832e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.226 | 10.226 | 10.226 | 0.0 | 97.15 Neigh | 0.076777 | 0.076777 | 0.076777 | 0.0 | 0.73 Comm | 0.060634 | 0.060634 | 0.060634 | 0.0 | 0.58 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.01 Other | | 0.1621 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136907 ave 136907 max 136907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136907 Ave neighs/atom = 1180.23 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 : 1861938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861938 -13.767886 -13.767886 -13.151025 0.83915256 0.13883269 -40.431059 -13.767886 0 1862000 -13.768851 -13.768851 0.82410881 -0.107889 1.8134944 0.76672106 -13.768851 0 1862100 -13.768875 -13.768875 -0.16700051 -0.20435314 -0.18011425 -0.11653414 -13.768875 0 1862200 -13.768875 -13.768875 -0.010366944 -0.018049921 -0.022529961 0.0094790507 -13.768875 0 1862300 -13.768875 -13.768875 -0.00051173997 -5.4944252e-05 -0.0004338393 -0.0010464364 -13.768875 0 1862400 -13.768875 -13.768875 -0.017513299 -0.03142901 -0.019784343 -0.0013265448 -13.768875 0 1862500 -13.768875 -13.768875 -0.004114234 -0.0042940291 -0.004260867 -0.0037878059 -13.768875 0 1862600 -13.768875 -13.768875 -0.00012341301 4.7544282e-05 -0.00014703686 -0.00027074645 -13.768875 0 1862700 -13.768875 -13.768875 -2.1021511e-05 -2.0298185e-05 -1.4225679e-05 -2.8540669e-05 -13.768875 0 1862800 -13.768875 -13.768875 3.4406348e-06 2.6814064e-06 2.4337695e-06 5.2067286e-06 -13.768875 0 1862889 -13.768875 -13.768875 3.889387e-09 7.7984523e-09 7.8826736e-09 -4.0129649e-09 -13.768875 0 Loop time of 14.1417 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.7678855772 -13.7688747095 -13.7688747095 Force two-norm initial, final = 0.133562 6.6811e-11 Force max component initial, final = 0.1311 2.55472e-11 Final line search alpha, max atom move = 0.5 1.27736e-11 Iterations, force evaluations = 951 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.777 | 13.777 | 13.777 | 0.0 | 97.42 Neigh | 0.065113 | 0.065113 | 0.065113 | 0.0 | 0.46 Comm | 0.079181 | 0.079181 | 0.079181 | 0.0 | 0.56 Output | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.00 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.01 Other | | 0.2188 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137004 ave 137004 max 137004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137004 Ave neighs/atom = 1181.07 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 : 1862889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862889 -13.777835 -13.777835 -14.484982 -0.0522121 0.47766066 -43.880394 -13.777835 0 1862900 -13.778792 -13.778792 -7.3685077 -6.0269898 -7.8701587 -8.2083747 -13.778792 0 1863000 -13.779028 -13.779028 -0.051925889 -0.16217394 0.17854148 -0.1721452 -13.779028 0 1863100 -13.779031 -13.779031 0.081747776 0.11728818 0.20465669 -0.076701543 -13.779031 0 1863200 -13.779031 -13.779031 -0.16077546 -0.21144851 -0.21502734 -0.055850526 -13.779031 0 1863300 -13.779032 -13.779032 0.083398568 0.089832649 0.1222799 0.038083152 -13.779032 0 1863400 -13.779032 -13.779032 0.0089312479 0.014722267 -0.0062122714 0.018283748 -13.779032 0 1863500 -13.779032 -13.779032 0.0066356689 0.0040506378 0.013357393 0.0024989757 -13.779032 0 1863600 -13.779032 -13.779032 0.015127095 0.033645525 -0.0019626616 0.01369842 -13.779032 0 1863700 -13.779032 -13.779032 -0.018645318 -0.029143878 -0.034068287 0.0072762116 -13.779032 0 1863800 -13.779032 -13.779032 0.0095637708 0.0034723718 -0.00064414278 0.025863083 -13.779032 0 1863900 -13.779032 -13.779032 0.0021836863 0.0043774292 0.0040823267 -0.0019086968 -13.779032 0 1864000 -13.779032 -13.779032 -8.6581758e-05 -0.00076922728 -0.00033234553 0.00084182754 -13.779032 0 1864100 -13.779032 -13.779032 -0.00011744321 6.174051e-05 -0.00022655403 -0.00018751613 -13.779032 0 1864200 -13.779032 -13.779032 3.0543618e-05 0.0001846527 3.0219064e-05 -0.00012324091 -13.779032 0 1864266 -13.779032 -13.779032 1.3947049e-05 -6.4840055e-05 2.20669e-07 0.00010646053 -13.779032 0 Loop time of 20.5154 on 1 procs for 1377 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7778346752 -13.7790316185 -13.7790316185 Force two-norm initial, final = 0.144935 4.1663e-07 Force max component initial, final = 0.142204 3.45024e-07 Final line search alpha, max atom move = 1 3.45024e-07 Iterations, force evaluations = 1377 2749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.968 | 19.968 | 19.968 | 0.0 | 97.33 Neigh | 0.11303 | 0.11303 | 0.11303 | 0.0 | 0.55 Comm | 0.11589 | 0.11589 | 0.11589 | 0.0 | 0.56 Output | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.00 Modify | 0.0012238 | 0.0012238 | 0.0012238 | 0.0 | 0.01 Other | | 0.3169 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137110 ave 137110 max 137110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137110 Ave neighs/atom = 1181.98 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 : 1864266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864266 -13.78876 -13.78876 -15.539434 -1.3999767 0.99458904 -46.212916 -13.78876 0 1864300 -13.790028 -13.790028 1.5771439 0.86557214 1.2020622 2.6637973 -13.790028 0 1864400 -13.790092 -13.790092 -0.53886859 -0.33060451 -0.76872085 -0.51728042 -13.790092 0 1864500 -13.790116 -13.790116 0.089628601 -0.10414822 0.36382382 0.0092102015 -13.790116 0 1864600 -13.790118 -13.790118 -0.050783736 0.012759506 -0.38695095 0.22184023 -13.790118 0 1864700 -13.790119 -13.790119 -0.010258398 -0.001716244 0.051032322 -0.080091272 -13.790119 0 1864800 -13.790119 -13.790119 -0.00049707289 0.00073080212 0.0027196289 -0.0049416497 -13.790119 0 1864900 -13.790119 -13.790119 -0.0045756165 0.0071403514 -0.0083865819 -0.012480619 -13.790119 0 1865000 -13.790119 -13.790119 -0.0011748406 -0.00049737411 -0.00034218339 -0.0026849642 -13.790119 0 1865100 -13.790119 -13.790119 -0.00037627729 0.00092603555 0.0011771171 -0.0032319845 -13.790119 0 1865200 -13.790119 -13.790119 1.2241926e-06 1.7594637e-06 1.8047026e-06 1.0841138e-07 -13.790119 0 1865300 -13.790119 -13.790119 2.1908817e-06 2.2237212e-06 2.2072477e-06 2.1416762e-06 -13.790119 0 1865323 -13.790119 -13.790119 -2.7387471e-09 -8.0224253e-08 7.0013651e-08 1.9943611e-09 -13.790119 0 Loop time of 15.6865 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7887601321 -13.7901191581 -13.7901191581 Force two-norm initial, final = 0.152728 7.48505e-10 Force max component initial, final = 0.149672 2.59632e-10 Final line search alpha, max atom move = 0.5 1.29816e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.286 | 15.286 | 15.286 | 0.0 | 97.45 Neigh | 0.073303 | 0.073303 | 0.073303 | 0.0 | 0.47 Comm | 0.086295 | 0.086295 | 0.086295 | 0.0 | 0.55 Output | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.00 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.01 Other | | 0.2399 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137182 ave 137182 max 137182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137182 Ave neighs/atom = 1182.6 Neighbor list builds = 41 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 : 1865323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865323 -13.800239 -13.800239 -15.975685 -3.2699874 1.8992923 -46.55636 -13.800239 0 1865400 -13.801595 -13.801595 -1.6580642 -1.6509794 -2.790847 -0.53236612 -13.801595 0 1865500 -13.80162 -13.80162 0.27753092 0.55923982 0.55313442 -0.27978149 -13.80162 0 1865600 -13.801643 -13.801643 0.38125419 0.1171296 0.18356808 0.84306489 -13.801643 0 1865700 -13.801646 -13.801646 -0.026458 -0.18768919 0.26415017 -0.15583499 -13.801646 0 1865800 -13.801647 -13.801647 0.030586233 0.032233373 0.021243214 0.038282113 -13.801647 0 1865900 -13.801647 -13.801647 0.0029339021 0.00052612562 -0.00064355114 0.0089191317 -13.801647 0 1866000 -13.801647 -13.801647 0.001860425 0.0018075676 0.0019875697 0.0017861375 -13.801647 0 1866100 -13.801647 -13.801647 -0.0008601999 -3.0423784e-05 -0.00049259329 -0.0020575826 -13.801647 0 1866200 -13.801647 -13.801647 -0.0015110661 -0.0022301864 -0.0020506329 -0.00025237907 -13.801647 0 1866300 -13.801647 -13.801647 -9.7336885e-05 9.8961702e-06 -2.9330475e-05 -0.00027257635 -13.801647 0 1866390 -13.801647 -13.801647 9.0368252e-05 0.00020111726 -2.4241291e-05 9.4228782e-05 -13.801647 0 Loop time of 15.9372 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8002394805 -13.8016466534 -13.8016466534 Force two-norm initial, final = 0.154249 9.59011e-07 Force max component initial, final = 0.150689 6.50479e-07 Final line search alpha, max atom move = 0.5 3.25239e-07 Iterations, force evaluations = 1067 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.494 | 15.494 | 15.494 | 0.0 | 97.22 Neigh | 0.11113 | 0.11113 | 0.11113 | 0.0 | 0.70 Comm | 0.088926 | 0.088926 | 0.088926 | 0.0 | 0.56 Output | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.00 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.01 Other | | 0.2421 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137302 ave 137302 max 137302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137302 Ave neighs/atom = 1183.64 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 : 1866390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866390 -13.811494 -13.811494 -15.333596 -5.4859665 3.2571997 -43.77202 -13.811494 0 1866400 -13.812354 -13.812354 3.4870258 14.01437 15.06766 -18.620952 -13.812354 0 1866500 -13.812755 -13.812755 2.3756385 3.4555083 1.054282 2.6171251 -13.812755 0 1866600 -13.812759 -13.812759 0.051634356 0.073100857 0.10026841 -0.018466198 -13.812759 0 1866700 -13.812759 -13.812759 -0.0035304928 -0.0056925472 -0.0052280519 0.00032912069 -13.812759 0 1866800 -13.812759 -13.812759 0.0048304952 0.0067134425 0.0027704196 0.0050076236 -13.812759 0 1866900 -13.812759 -13.812759 0.0028271178 0.0014204604 0.0039264447 0.0031344485 -13.812759 0 1867000 -13.812759 -13.812759 0.0040748973 0.0043230901 0.0062080213 0.0016935806 -13.812759 0 1867100 -13.812759 -13.812759 0.0026718343 0.0020716389 0.0026383726 0.0033054914 -13.812759 0 1867101 -13.812759 -13.812759 -3.9064603e-06 -8.3504435e-06 4.7952544e-07 -3.8484628e-06 -13.812759 0 Loop time of 10.6361 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8114940807 -13.8127589619 -13.8127589619 Force two-norm initial, final = 0.146052 1.03656e-06 Force max component initial, final = 0.141589 2.23414e-07 Final line search alpha, max atom move = 1 2.23414e-07 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.332 | 10.332 | 10.332 | 0.0 | 97.14 Neigh | 0.082162 | 0.082162 | 0.082162 | 0.0 | 0.77 Comm | 0.059954 | 0.059954 | 0.059954 | 0.0 | 0.56 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.00 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.01 Other | | 0.1614 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137526 ave 137526 max 137526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137526 Ave neighs/atom = 1185.57 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 : 1867101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867101 -13.821331 -13.821331 -13.214253 -7.8503944 5.1689788 -36.961344 -13.821331 0 1867200 -13.822231 -13.822231 0.33092058 0.43291804 -0.28215459 0.84199831 -13.822231 0 1867300 -13.822236 -13.822236 -0.0071511721 -0.033977465 -0.001118431 0.01364238 -13.822236 0 1867400 -13.822236 -13.822236 0.061320423 0.046015757 -0.0091367807 0.14708229 -13.822236 0 1867500 -13.822236 -13.822236 0.0057227389 0.0089051705 0.0028084707 0.0054545757 -13.822236 0 1867600 -13.822236 -13.822236 0.0042255098 0.0048440718 0.0039162909 0.0039161667 -13.822236 0 1867700 -13.822236 -13.822236 0.001040081 0.00076395102 0.0013528156 0.0010034764 -13.822236 0 1867800 -13.822236 -13.822236 0.00026692728 7.041109e-05 0.00046328117 0.00026708958 -13.822236 0 1867805 -13.822236 -13.822236 -5.1632084e-06 -2.5530973e-05 1.8589731e-05 -8.5483827e-06 -13.822236 0 Loop time of 10.539 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8213313336 -13.8222359001 -13.8222359001 Force two-norm initial, final = 0.125826 2.69024e-07 Force max component initial, final = 0.119491 8.25002e-08 Final line search alpha, max atom move = 0.5 4.12501e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.22 | 10.22 | 10.22 | 0.0 | 96.98 Neigh | 0.097853 | 0.097853 | 0.097853 | 0.0 | 0.93 Comm | 0.060436 | 0.060436 | 0.060436 | 0.0 | 0.57 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.01 Other | | 0.1596 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137742 ave 137742 max 137742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137742 Ave neighs/atom = 1187.43 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 : 1867805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867805 -13.828354 -13.828354 -9.3196548 -9.9528051 7.5606571 -25.566816 -13.828354 0 1867900 -13.828785 -13.828785 -0.42856547 -1.8633768 0.2027544 0.37492597 -13.828785 0 1868000 -13.828786 -13.828786 0.029851075 -0.094690477 0.02760044 0.15664326 -13.828786 0 1868100 -13.828786 -13.828786 0.0047537744 -0.0090019627 0.0068778504 0.016385436 -13.828786 0 1868200 -13.828786 -13.828786 -0.00075009593 0.00021377254 0.00033134778 -0.0027954081 -13.828786 0 1868300 -13.828786 -13.828786 0.00088889332 8.1078981e-06 -6.3496245e-05 0.0027220683 -13.828786 0 1868400 -13.828786 -13.828786 -2.0709777e-05 -1.2231063e-05 -1.0836084e-05 -3.9062183e-05 -13.828786 0 1868500 -13.828786 -13.828786 4.5420568e-06 4.5320248e-06 4.6114841e-06 4.4826616e-06 -13.828786 0 1868520 -13.828786 -13.828786 3.3815043e-10 -6.5987444e-09 5.3261586e-09 2.2870371e-09 -13.828786 0 Loop time of 10.7053 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8283535191 -13.8287864032 -13.8287864032 Force two-norm initial, final = 0.0936437 9.02761e-10 Force max component initial, final = 0.0826166 2.17035e-10 Final line search alpha, max atom move = 0.5 1.08517e-10 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.435 | 10.435 | 10.435 | 0.0 | 97.48 Neigh | 0.046754 | 0.046754 | 0.046754 | 0.0 | 0.44 Comm | 0.058956 | 0.058956 | 0.058956 | 0.0 | 0.55 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.01 Other | | 0.1636 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137737 ave 137737 max 137737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137737 Ave neighs/atom = 1187.39 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 : 1868520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868520 -13.831544 -13.831544 -4.1932321 -11.270102 9.9295765 -11.239171 -13.831544 0 1868600 -13.831627 -13.831627 0.22430441 0.89911864 0.71358856 -0.93979395 -13.831627 0 1868700 -13.831631 -13.831631 -0.045960144 0.028940879 -0.31243842 0.14561711 -13.831631 0 1868800 -13.831632 -13.831632 0.057394884 0.07688939 0.14361614 -0.048320877 -13.831632 0 1868900 -13.831632 -13.831632 -0.040689284 -0.095202372 -0.048102287 0.021236808 -13.831632 0 1869000 -13.831632 -13.831632 -0.0028878246 -0.0093031164 0.0018958092 -0.0012561667 -13.831632 0 1869100 -13.831632 -13.831632 -0.00031632778 -0.00047242936 0.00042706282 -0.0009036168 -13.831632 0 1869200 -13.831632 -13.831632 -6.4335345e-06 2.7243057e-07 -5.1946705e-06 -1.4378364e-05 -13.831632 0 1869210 -13.831632 -13.831632 -3.5739427e-05 -9.6617898e-06 -2.238941e-05 -7.5167082e-05 -13.831632 0 Loop time of 10.2774 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8315436839 -13.8316322933 -13.8316322933 Force two-norm initial, final = 0.0611095 2.55442e-07 Force max component initial, final = 0.0364072 2.42832e-07 Final line search alpha, max atom move = 1 2.42832e-07 Iterations, force evaluations = 690 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.053 | 10.053 | 10.053 | 0.0 | 97.81 Neigh | 0.010805 | 0.010805 | 0.010805 | 0.0 | 0.11 Comm | 0.054883 | 0.054883 | 0.054883 | 0.0 | 0.53 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.01 Other | | 0.1582 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137753 ave 137753 max 137753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137753 Ave neighs/atom = 1187.53 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 : 1869210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869210 -13.830942 -13.830942 1.0397999 -11.414955 11.649429 2.8849256 -13.830942 0 1869300 -13.830956 -13.830956 -0.021210666 0.050894766 -0.045304374 -0.069222391 -13.830956 0 1869400 -13.830956 -13.830956 0.034304291 0.05665703 0.041918618 0.004337224 -13.830956 0 1869500 -13.830956 -13.830956 -0.0063658601 0.0052137117 -0.0066839011 -0.017627391 -13.830956 0 1869600 -13.830956 -13.830956 -0.00049275077 -3.4535996e-05 -0.00038207226 -0.0010616441 -13.830956 0 1869691 -13.830956 -13.830956 0.00093927201 0.0011019898 0.00067194738 0.0010438788 -13.830956 0 Loop time of 7.15464 on 1 procs for 481 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8309416134 -13.8309563976 -13.8309563976 Force two-norm initial, final = 0.0535368 6.18498e-06 Force max component initial, final = 0.0376278 3.56051e-06 Final line search alpha, max atom move = 1 3.56051e-06 Iterations, force evaluations = 481 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.002 | 7.002 | 7.002 | 0.0 | 97.87 Neigh | 0.0036418 | 0.0036418 | 0.0036418 | 0.0 | 0.05 Comm | 0.037893 | 0.037893 | 0.037893 | 0.0 | 0.53 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.01 Other | | 0.1106 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137737 ave 137737 max 137737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137737 Ave neighs/atom = 1187.39 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 : 1869691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869691 -13.832761 -13.832761 -2.7335908 -0.48521498 -0.34517498 -7.3703824 -13.832761 0 1869700 -13.832785 -13.832785 -2.0217971 -3.8121671 0.98322387 -3.236448 -13.832785 0 1869800 -13.832795 -13.832795 0.038932986 0.098307962 -0.053640336 0.072131334 -13.832795 0 1869900 -13.832795 -13.832795 0.038344839 0.011431359 0.11045866 -0.006855503 -13.832795 0 1870000 -13.832795 -13.832795 0.019436083 0.016502608 0.057017468 -0.015211827 -13.832795 0 1870100 -13.832795 -13.832795 -0.0090376145 -0.0071779669 -0.0065848893 -0.013349987 -13.832795 0 1870200 -13.832795 -13.832795 -0.0043556841 -0.0015715911 -6.3465769e-05 -0.011431996 -13.832795 0 1870300 -13.832795 -13.832795 -0.0011349524 0.00075756222 -6.8479589e-05 -0.0040939397 -13.832795 0 1870397 -13.832795 -13.832795 -7.9094806e-08 -5.1031933e-07 9.4907458e-07 -6.7603966e-07 -13.832795 0 Loop time of 10.56 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8327610244 -13.8327954333 -13.8327954333 Force two-norm initial, final = 0.0244351 2.57726e-07 Force max component initial, final = 0.0238072 6.21298e-08 Final line search alpha, max atom move = 0.5 3.10649e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.331 | 10.331 | 10.331 | 0.0 | 97.83 Neigh | 0.01083 | 0.01083 | 0.01083 | 0.0 | 0.10 Comm | 0.056212 | 0.056212 | 0.056212 | 0.0 | 0.53 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.01 Other | | 0.1614 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137849 ave 137849 max 137849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137849 Ave neighs/atom = 1188.35 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1870397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870397 -13.829803 -13.829803 4.521669 -11.062369 12.578091 12.049285 -13.829803 0 1870400 -13.829818 -13.829818 1.3750629 0.30101691 1.063501 2.7606707 -13.829818 0 1870500 -13.829897 -13.829897 0.10438041 0.31166846 -0.039209086 0.040681853 -13.829897 0 1870600 -13.829899 -13.829899 0.12204994 0.23511939 0.030428637 0.10060178 -13.829899 0 1870700 -13.829899 -13.829899 -0.021833591 -0.046998108 0.011621378 -0.030124044 -13.829899 0 1870800 -13.829899 -13.829899 -0.018183293 -0.012327121 -0.017612812 -0.024609947 -13.829899 0 1870900 -13.829899 -13.829899 0.0005391027 0.015281597 -0.0068028095 -0.006861479 -13.829899 0 1871000 -13.829899 -13.829899 0.0049390284 0.0082011021 -0.0052910245 0.011907008 -13.829899 0 1871100 -13.829899 -13.829899 -0.007770771 -0.0066349906 -0.010273926 -0.0064033961 -13.829899 0 1871200 -13.829899 -13.829899 0.0030876629 0.0038006255 0.0024456446 0.0030167188 -13.829899 0 1871300 -13.829899 -13.829899 -0.00015034183 -2.3771556e-05 -0.00029417633 -0.0001330776 -13.829899 0 1871400 -13.829899 -13.829899 5.5939903e-08 -2.3831969e-06 3.0049679e-06 -4.5395133e-07 -13.829899 0 1871461 -13.829899 -13.829899 -1.7090787e-08 -6.1247828e-08 -1.3019526e-08 2.2994993e-08 -13.829899 0 Loop time of 15.8322 on 1 procs for 1064 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8298030705 -13.8298988768 -13.8298988768 Force two-norm initial, final = 0.0671822 3.42446e-10 Force max component initial, final = 0.0406253 1.979e-10 Final line search alpha, max atom move = 0.5 9.895e-11 Iterations, force evaluations = 1064 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.485 | 15.485 | 15.485 | 0.0 | 97.81 Neigh | 0.017956 | 0.017956 | 0.017956 | 0.0 | 0.11 Comm | 0.084506 | 0.084506 | 0.084506 | 0.0 | 0.53 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.00 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.01 Other | | 0.2436 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137737 ave 137737 max 137737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137737 Ave neighs/atom = 1187.39 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 : 1871461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871461 -13.825361 -13.825361 6.962266 -9.4792085 12.00373 18.362277 -13.825361 0 1871500 -13.825551 -13.825551 0.12362098 0.10474812 0.13243274 0.13368208 -13.825551 0 1871600 -13.825562 -13.825562 0.028274468 0.041163139 0.065974827 -0.022314562 -13.825562 0 1871700 -13.825562 -13.825562 -0.17910031 -0.1593302 -0.088137214 -0.28983352 -13.825562 0 1871800 -13.825562 -13.825562 -0.01356331 0.018786282 -0.02142112 -0.038055092 -13.825562 0 1871900 -13.825563 -13.825563 -8.1764634e-05 -0.00038830928 0.00026948897 -0.00012647359 -13.825563 0 1872000 -13.825563 -13.825563 0.00017568274 1.3205113e-05 0.00026226425 0.00025157885 -13.825563 0 1872100 -13.825563 -13.825563 7.6230151e-06 -8.4312145e-05 6.960008e-05 3.7581111e-05 -13.825563 0 1872112 -13.825563 -13.825563 0.00029548905 0.00038414692 -0.00012912756 0.00063144779 -13.825563 0 Loop time of 9.70812 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 = -13.8253609102 -13.8255625581 -13.8255625581 Force two-norm initial, final = 0.0782591 2.43447e-06 Force max component initial, final = 0.059315 2.03963e-06 Final line search alpha, max atom move = 1 2.03963e-06 Iterations, force evaluations = 651 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4673 | 9.4673 | 9.4673 | 0.0 | 97.52 Neigh | 0.039353 | 0.039353 | 0.039353 | 0.0 | 0.41 Comm | 0.052796 | 0.052796 | 0.052796 | 0.0 | 0.54 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.01 Other | | 0.1479 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137641 ave 137641 max 137641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137641 Ave neighs/atom = 1186.56 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 : 1872112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872112 -13.820607 -13.820607 7.6604692 -7.8049155 10.547776 20.238547 -13.820607 0 1872200 -13.820836 -13.820836 0.50755403 0.52112534 -0.024038911 1.0255757 -13.820836 0 1872300 -13.820841 -13.820841 -0.10587313 -0.14690035 -0.13955422 -0.031164818 -13.820841 0 1872400 -13.820843 -13.820843 0.055987793 0.017299897 0.062363629 0.088299852 -13.820843 0 1872500 -13.820843 -13.820843 -0.0059911428 -0.049557613 0.023432278 0.0081519063 -13.820843 0 1872600 -13.820843 -13.820843 0.0026266575 -0.00092755787 0.0052004675 0.0036070629 -13.820843 0 1872700 -13.820843 -13.820843 0.0048193068 0.0072471455 0.0065384854 0.0006722896 -13.820843 0 1872800 -13.820843 -13.820843 -0.00016986278 -0.00015126392 0.00010115067 -0.00045947507 -13.820843 0 1872832 -13.820843 -13.820843 2.3750599e-06 3.2251581e-06 1.8669122e-06 2.0331092e-06 -13.820843 0 Loop time of 10.6979 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8206065037 -13.8208430465 -13.8208430465 Force two-norm initial, final = 0.079186 8.36929e-08 Force max component initial, final = 0.0653889 1.78055e-08 Final line search alpha, max atom move = 0.5 8.90276e-09 Iterations, force evaluations = 720 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.44 | 10.44 | 10.44 | 0.0 | 97.59 Neigh | 0.0358 | 0.0358 | 0.0358 | 0.0 | 0.33 Comm | 0.058519 | 0.058519 | 0.058519 | 0.0 | 0.55 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.01 Other | | 0.1629 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137497 ave 137497 max 137497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137497 Ave neighs/atom = 1185.32 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 : 1872832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872832 -13.81627 -13.81627 7.1542161 -6.0639533 8.6236199 18.902982 -13.81627 0 1872900 -13.816462 -13.816462 0.30753458 0.42017761 -0.45664762 0.95907374 -13.816462 0 1873000 -13.816468 -13.816468 0.10615086 0.18047852 -0.24262604 0.3806001 -13.816468 0 1873100 -13.81647 -13.81647 -0.12870916 0.020259279 -0.15980616 -0.24658058 -13.81647 0 1873200 -13.816472 -13.816472 0.018082704 0.017479925 0.050165934 -0.013397748 -13.816472 0 1873300 -13.816472 -13.816472 0.0017676671 -0.0010065306 -0.00068425282 0.0069937848 -13.816472 0 1873400 -13.816472 -13.816472 -0.0034628254 -0.0049405357 -0.0045486597 -0.00089928089 -13.816472 0 1873500 -13.816472 -13.816472 -0.0021153164 0.0020787451 0.00079318734 -0.0092178815 -13.816472 0 1873600 -13.816472 -13.816472 0.00011963761 0.00019842088 1.7035914e-05 0.00014345605 -13.816472 0 1873700 -13.816472 -13.816472 6.9167634e-05 0.00013409791 1.3804468e-05 5.960052e-05 -13.816472 0 1873729 -13.816472 -13.816472 -1.0646304e-05 -3.2295308e-06 -1.69673e-05 -1.1742082e-05 -13.816472 0 Loop time of 13.3176 on 1 procs for 897 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8162698869 -13.816472488 -13.816472488 Force two-norm initial, final = 0.0711433 1.26949e-07 Force max component initial, final = 0.0610875 5.484e-08 Final line search alpha, max atom move = 1 5.484e-08 Iterations, force evaluations = 897 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.006 | 13.006 | 13.006 | 0.0 | 97.66 Neigh | 0.035943 | 0.035943 | 0.035943 | 0.0 | 0.27 Comm | 0.071764 | 0.071764 | 0.071764 | 0.0 | 0.54 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.01 Other | | 0.2027 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137393 ave 137393 max 137393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137393 Ave neighs/atom = 1184.42 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 : 1873729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873729 -13.812761 -13.812761 5.8728417 -4.3701088 6.5162694 15.472365 -13.812761 0 1873800 -13.812893 -13.812893 -0.25404631 -0.086470447 -0.39247838 -0.28319009 -13.812893 0 1873900 -13.812895 -13.812895 -0.099464984 -0.10071202 -0.14050127 -0.057181663 -13.812895 0 1874000 -13.812896 -13.812896 0.1756123 0.081775696 0.20289238 0.24216884 -13.812896 0 1874100 -13.812896 -13.812896 0.07374293 0.16733538 -0.11225595 0.16614935 -13.812896 0 1874200 -13.812896 -13.812896 0.024311251 0.03259764 -0.012328787 0.052664899 -13.812896 0 1874300 -13.812896 -13.812896 0.016723354 0.017574828 0.029543186 0.0030520467 -13.812896 0 1874400 -13.812896 -13.812896 0.0037574729 0.0070081567 0.0053531997 -0.0010889376 -13.812896 0 1874500 -13.812896 -13.812896 0.0012257118 0.007846985 -0.0052209902 0.0010511407 -13.812896 0 1874600 -13.812896 -13.812896 0.0018669202 0.00033994769 0.0039051252 0.0013556878 -13.812896 0 1874700 -13.812896 -13.812896 0.0012828458 0.0014211658 0.0013745349 0.0010528367 -13.812896 0 1874800 -13.812896 -13.812896 0.001058945 0.0015213013 0.001482554 0.00017297973 -13.812896 0 1874900 -13.812896 -13.812896 4.5158959e-06 -8.9627725e-05 -6.3155496e-05 0.00016633091 -13.812896 0 1874963 -13.812896 -13.812896 -4.9356443e-05 -5.7462437e-05 -5.6338327e-05 -3.4268565e-05 -13.812896 0 Loop time of 18.3508 on 1 procs for 1234 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8127605959 -13.8128962842 -13.8128962842 Force two-norm initial, final = 0.0570651 2.88339e-07 Force max component initial, final = 0.0500116 1.85784e-07 Final line search alpha, max atom move = 1 1.85784e-07 Iterations, force evaluations = 1234 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.922 | 17.922 | 17.922 | 0.0 | 97.66 Neigh | 0.04355 | 0.04355 | 0.04355 | 0.0 | 0.24 Comm | 0.10001 | 0.10001 | 0.10001 | 0.0 | 0.54 Output | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.00 Modify | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.01 Other | | 0.2837 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137313 ave 137313 max 137313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137313 Ave neighs/atom = 1183.73 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 : 1874963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874963 -13.810294 -13.810294 4.1448772 -2.9118438 4.4068771 10.939598 -13.810294 0 1875000 -13.810357 -13.810357 0.25442892 0.93721551 -0.45319383 0.27926508 -13.810357 0 1875100 -13.810361 -13.810361 -0.19762438 -0.085392819 -0.32532551 -0.1821548 -13.810361 0 1875200 -13.810361 -13.810361 0.07049238 0.11314548 0.14727916 -0.048947502 -13.810361 0 1875300 -13.810361 -13.810361 0.044949201 0.0767311 -0.024192415 0.082308917 -13.810361 0 1875400 -13.810362 -13.810362 -0.001402855 -0.0038205776 0.0019759247 -0.0023639123 -13.810362 0 1875500 -13.810362 -13.810362 -0.0023495684 -0.0014711334 0.0004615643 -0.0060391362 -13.810362 0 1875600 -13.810362 -13.810362 -0.00028970502 0.00022565517 -0.00050721854 -0.00058755168 -13.810362 0 1875672 -13.810362 -13.810362 2.0312001e-07 5.937093e-06 4.6222239e-06 -9.9499568e-06 -13.810362 0 Loop time of 10.5864 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8102935163 -13.8103616682 -13.8103616682 Force two-norm initial, final = 0.0399735 8.35043e-08 Force max component initial, final = 0.0353666 3.21665e-08 Final line search alpha, max atom move = 0.5 1.60833e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.358 | 10.358 | 10.358 | 0.0 | 97.85 Neigh | 0.0074449 | 0.0074449 | 0.0074449 | 0.0 | 0.07 Comm | 0.056869 | 0.056869 | 0.056869 | 0.0 | 0.54 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.01 Other | | 0.1629 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137321 ave 137321 max 137321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137321 Ave neighs/atom = 1183.8 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1875672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875672 -13.808974 -13.808974 2.2213996 -1.4961805 2.2917754 5.868604 -13.808974 0 1875700 -13.808992 -13.808992 0.44948319 0.88482358 0.028008393 0.4356176 -13.808992 0 1875800 -13.808994 -13.808994 0.0021350599 0.0024247199 0.0076653061 -0.0036848463 -13.808994 0 1875900 -13.808994 -13.808994 0.00054823794 0.00084014478 0.0004336124 0.00037095665 -13.808994 0 1876000 -13.808994 -13.808994 5.8603452e-05 3.7362503e-05 6.2159508e-05 7.6288346e-05 -13.808994 0 1876027 -13.808994 -13.808994 7.0406462e-09 -4.4808551e-11 -3.9899024e-08 6.1065772e-08 -13.808994 0 Loop time of 5.28319 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8089738818 -13.8089937042 -13.8089937042 Force two-norm initial, final = 0.0213132 3.40712e-09 Force max component initial, final = 0.018975 7.05508e-10 Final line search alpha, max atom move = 0.5 3.52754e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.165 | 5.165 | 5.165 | 0.0 | 97.76 Neigh | 0.0074441 | 0.0074441 | 0.0074441 | 0.0 | 0.14 Comm | 0.028869 | 0.028869 | 0.028869 | 0.0 | 0.55 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.01 Other | | 0.08137 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137321 ave 137321 max 137321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137321 Ave neighs/atom = 1183.8 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1876027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876027 -13.808845 -13.808845 0.25792679 -0.15273148 0.27476614 0.65174572 -13.808845 0 1876100 -13.808845 -13.808845 0.0022983175 0.0052543017 0.0007555887 0.00088506196 -13.808845 0 1876200 -13.808845 -13.808845 0.0011769684 0.0014630563 0.00026979076 0.0017980581 -13.808845 0 1876300 -13.808845 -13.808845 6.0566778e-07 4.9366222e-07 4.3612455e-07 8.8721655e-07 -13.808845 0 1876382 -13.808845 -13.808845 -2.4717304e-10 -4.4917786e-10 -1.6776369e-10 -1.2457758e-10 -13.808845 0 Loop time of 5.29819 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8088446877 -13.8088449293 -13.8088449293 Force two-norm initial, final = 0.00238047 3.33367e-11 Force max component initial, final = 0.00210745 7.9234e-12 Final line search alpha, max atom move = 0.5 3.9617e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.188 | 5.188 | 5.188 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0284 | 0.0284 | 0.0284 | 0.0 | 0.54 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.01 Other | | 0.08137 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137327 ave 137327 max 137327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137327 Ave neighs/atom = 1183.85 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1876382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876382 -13.80991 -13.80991 -1.6708609 1.1656066 -1.6924344 -4.4857549 -13.80991 0 1876400 -13.80992 -13.80992 -0.24611829 -0.46809157 -0.21339595 -0.056867352 -13.80992 0 1876500 -13.809921 -13.809921 -0.027084135 -0.074120426 0.084577247 -0.091709228 -13.809921 0 1876600 -13.809921 -13.809921 0.0020912461 0.013068077 -0.0047944481 -0.0019998903 -13.809921 0 1876700 -13.809921 -13.809921 -0.00069494044 0.0033754358 -0.0035606725 -0.0018995846 -13.809921 0 1876800 -13.809921 -13.809921 0.0024624698 0.0010017679 0.0022099598 0.0041756817 -13.809921 0 1876900 -13.809921 -13.809921 -0.00015203771 -0.00018312916 -0.00042142906 0.00014844509 -13.809921 0 1877000 -13.809921 -13.809921 -0.00035627948 -0.00024692234 -0.00011973928 -0.00070217682 -13.809921 0 1877100 -13.809921 -13.809921 -0.00012565974 -0.00021311191 -0.00019369386 2.9826537e-05 -13.809921 0 1877200 -13.809921 -13.809921 -1.6839445e-05 2.1304557e-05 1.3361602e-05 -8.5184495e-05 -13.809921 0 1877239 -13.809921 -13.809921 -2.1137147e-05 3.4983229e-05 2.214327e-05 -0.00012053794 -13.809921 0 Loop time of 12.789 on 1 procs for 857 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8099095266 -13.8099214865 -13.8099214865 Force two-norm initial, final = 0.0162417 4.16917e-07 Force max component initial, final = 0.014505 3.89771e-07 Final line search alpha, max atom move = 1 3.89771e-07 Iterations, force evaluations = 857 1711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.514 | 12.514 | 12.514 | 0.0 | 97.85 Neigh | 0.007493 | 0.007493 | 0.007493 | 0.0 | 0.06 Comm | 0.068903 | 0.068903 | 0.068903 | 0.0 | 0.54 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.01 Other | | 0.1975 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137391 ave 137391 max 137391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137391 Ave neighs/atom = 1184.41 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1877239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877239 -13.812131 -13.812131 -3.4830022 2.5006994 -3.6540313 -9.2956748 -13.812131 0 1877300 -13.81218 -13.81218 -0.44882142 -0.28450372 -0.83094975 -0.23101078 -13.81218 0 1877400 -13.812183 -13.812183 -0.13732175 0.14014857 -0.37494839 -0.17716542 -13.812183 0 1877500 -13.812183 -13.812183 -0.054416743 -0.0062837173 0.032076507 -0.18904302 -13.812183 0 1877600 -13.812183 -13.812183 0.0025223209 -0.018729479 0.0028610024 0.02343544 -13.812183 0 1877700 -13.812183 -13.812183 0.0024094014 -0.021113952 0.030302299 -0.001960143 -13.812183 0 1877800 -13.812183 -13.812183 0.0016813286 -0.0055727739 0.015367301 -0.0047505416 -13.812183 0 1877900 -13.812183 -13.812183 0.00015050476 0.0012004047 0.00017485299 -0.00092374345 -13.812183 0 1877945 -13.812183 -13.812183 -3.719676e-06 -2.7796709e-06 -3.2482876e-06 -5.1310696e-06 -13.812183 0 Loop time of 10.4859 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8121311177 -13.8121834813 -13.8121834813 Force two-norm initial, final = 0.0338859 5.46118e-07 Force max component initial, final = 0.0300566 1.15601e-07 Final line search alpha, max atom move = 0.5 5.78004e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.254 | 10.254 | 10.254 | 0.0 | 97.79 Neigh | 0.014737 | 0.014737 | 0.014737 | 0.0 | 0.14 Comm | 0.055935 | 0.055935 | 0.055935 | 0.0 | 0.53 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.01 Other | | 0.16 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137343 ave 137343 max 137343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137343 Ave neighs/atom = 1183.99 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 : 1877945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877945 -13.815415 -13.815415 -5.0519048 3.8791955 -5.5229113 -13.511998 -13.815415 0 1878000 -13.815524 -13.815524 0.56731279 0.72523603 0.43390478 0.54279757 -13.815524 0 1878100 -13.815527 -13.815527 -0.026976585 -0.165442 -0.19696828 0.28148052 -13.815527 0 1878200 -13.815528 -13.815528 0.013681086 0.1029325 0.0031113162 -0.065000559 -13.815528 0 1878300 -13.815528 -13.815528 0.0082525047 0.0046137806 0.0091393635 0.01100437 -13.815528 0 1878400 -13.815528 -13.815528 -0.0006635061 -0.0041255777 -0.0041747535 0.0063098129 -13.815528 0 1878500 -13.815528 -13.815528 0.0074233578 -0.0059497146 0.025712472 0.0025073164 -13.815528 0 1878600 -13.815528 -13.815528 -0.00014103543 0.00029848854 -0.0017712598 0.001049665 -13.815528 0 1878651 -13.815528 -13.815528 -1.6839041e-07 7.419317e-07 6.0946785e-06 -7.3417814e-06 -13.815528 0 Loop time of 10.4904 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8154154577 -13.815528341 -13.815528341 Force two-norm initial, final = 0.0496937 6.32922e-07 Force max component initial, final = 0.0436846 1.41826e-07 Final line search alpha, max atom move = 0.5 7.09131e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.241 | 10.241 | 10.241 | 0.0 | 97.63 Neigh | 0.030972 | 0.030972 | 0.030972 | 0.0 | 0.30 Comm | 0.056786 | 0.056786 | 0.056786 | 0.0 | 0.54 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.01 Other | | 0.1602 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137295 ave 137295 max 137295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137295 Ave neighs/atom = 1183.58 Neighbor list builds = 17 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1878651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878651 -13.819567 -13.819567 -6.3431774 5.1954854 -7.3878493 -16.837168 -13.819567 0 1878700 -13.819737 -13.819737 -0.095058335 -0.1030448 -0.016732381 -0.16539782 -13.819737 0 1878800 -13.819745 -13.819745 0.027767752 0.026923362 0.025851149 0.030528746 -13.819745 0 1878900 -13.819745 -13.819745 0.018452666 -0.0055936189 0.026400101 0.034551517 -13.819745 0 1879000 -13.819745 -13.819745 0.015370603 0.016669776 -0.0044373427 0.033879374 -13.819745 0 1879100 -13.819745 -13.819745 -0.00075575225 -0.0012125812 4.8613039e-05 -0.0011032885 -13.819745 0 1879200 -13.819745 -13.819745 -0.0011005109 -0.0033153742 -0.00015053105 0.00016437254 -13.819745 0 1879300 -13.819745 -13.819745 -6.2474249e-07 -1.0326012e-05 3.2104994e-07 8.1307347e-06 -13.819745 0 1879387 -13.819745 -13.819745 1.1719508e-08 3.251271e-08 3.563571e-09 -9.1775747e-10 -13.819745 0 Loop time of 10.8997 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8195669576 -13.8197447081 -13.8197447081 Force two-norm initial, final = 0.0628234 1.36897e-09 Force max component initial, final = 0.054426 2.9957e-10 Final line search alpha, max atom move = 0.5 1.49785e-10 Iterations, force evaluations = 736 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.628 | 10.628 | 10.628 | 0.0 | 97.51 Neigh | 0.043771 | 0.043771 | 0.043771 | 0.0 | 0.40 Comm | 0.059692 | 0.059692 | 0.059692 | 0.0 | 0.55 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.01 Other | | 0.1668 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137391 ave 137391 max 137391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137391 Ave neighs/atom = 1184.41 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 : 1879387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879387 -13.824224 -13.824224 -6.9884673 6.687182 -9.1310208 -18.521563 -13.824224 0 1879400 -13.824404 -13.824404 -1.8099376 -4.4013046 0.64773269 -1.6762408 -13.824404 0 1879500 -13.824442 -13.824442 -0.27485313 -0.11701234 -0.3724111 -0.33513594 -13.824442 0 1879600 -13.824443 -13.824443 -0.047590164 -0.087250372 -0.087784594 0.032264473 -13.824443 0 1879700 -13.824444 -13.824444 -0.122263 -0.12998551 0.049250541 -0.28605404 -13.824444 0 1879800 -13.824444 -13.824444 0.02146591 0.037305376 0.012102201 0.014990152 -13.824444 0 1879900 -13.824444 -13.824444 0.0057567202 0.01172265 0.00022536023 0.0053221502 -13.824444 0 1880000 -13.824444 -13.824444 0.00075001464 0.0019354634 -0.00035976836 0.00067434889 -13.824444 0 1880096 -13.824444 -13.824444 7.2507979e-08 -1.3143116e-06 -1.3556917e-06 2.8875273e-06 -13.824444 0 Loop time of 10.533 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8242243207 -13.8244440054 -13.8244440054 Force two-norm initial, final = 0.0712947 4.30167e-08 Force max component initial, final = 0.0598585 9.33248e-09 Final line search alpha, max atom move = 0.5 4.66624e-09 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.277 | 10.277 | 10.277 | 0.0 | 97.57 Neigh | 0.036865 | 0.036865 | 0.036865 | 0.0 | 0.35 Comm | 0.057623 | 0.057623 | 0.057623 | 0.0 | 0.55 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.01 Other | | 0.1603 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137463 ave 137463 max 137463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137463 Ave neighs/atom = 1185.03 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 : 1880096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880096 -13.828767 -13.828767 -6.6914781 8.2620479 -10.624616 -17.711866 -13.828767 0 1880100 -13.828814 -13.828814 -2.6470962 11.034225 2.6340728 -21.609586 -13.828814 0 1880200 -13.828972 -13.828972 2.26472e-05 0.0019592012 8.3126093e-06 -0.0018995722 -13.828972 0 1880300 -13.828972 -13.828972 -0.012918868 -0.01693824 -0.012590759 -0.0092276042 -13.828972 0 1880400 -13.828972 -13.828972 -0.0035657887 -0.0014405687 -0.0052341511 -0.0040226464 -13.828972 0 1880500 -13.828972 -13.828972 0.00084124682 0.00080015885 0.0011271106 0.00059647105 -13.828972 0 1880504 -13.828972 -13.828972 6.3041804e-05 -0.00055264727 0.00039533551 0.00034643717 -13.828972 0 Loop time of 6.08509 on 1 procs for 408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8287668167 -13.8289724514 -13.8289724514 Force two-norm initial, final = 0.0729154 3.90595e-06 Force max component initial, final = 0.0572289 1.78492e-06 Final line search alpha, max atom move = 1 1.78492e-06 Iterations, force evaluations = 408 813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9233 | 5.9233 | 5.9233 | 0.0 | 97.34 Neigh | 0.033413 | 0.033413 | 0.033413 | 0.0 | 0.55 Comm | 0.03423 | 0.03423 | 0.03423 | 0.0 | 0.56 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.01 Other | | 0.09365 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137543 ave 137543 max 137543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137543 Ave neighs/atom = 1185.72 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 : 1880504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880504 -13.832229 -13.832229 -5.0325618 9.9447624 -11.685573 -13.356875 -13.832229 0 1880600 -13.832344 -13.832344 -0.099512484 -0.37117276 0.12997876 -0.057343454 -13.832344 0 1880700 -13.832347 -13.832347 -0.30274274 -0.60331907 -0.3157418 0.010832659 -13.832347 0 1880800 -13.832348 -13.832348 -0.075101851 -0.0057306366 -0.17516412 -0.044410797 -13.832348 0 1880900 -13.832349 -13.832349 0.046820898 0.069464965 0.059797184 0.011200546 -13.832349 0 1881000 -13.832349 -13.832349 -0.018602956 -0.026655866 -0.021119561 -0.0080334408 -13.832349 0 1881100 -13.832349 -13.832349 0.010050618 0.013615913 0.010477978 0.0060579646 -13.832349 0 1881200 -13.832349 -13.832349 -0.00084084733 -0.001025793 -0.00083388404 -0.00066286494 -13.832349 0 1881230 -13.832349 -13.832349 -1.2857334e-06 -3.5528939e-06 6.1783185e-07 -9.2213809e-07 -13.832349 0 Loop time of 10.8086 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.8322286658 -13.832349129 -13.832349129 Force two-norm initial, final = 0.0663639 9.29212e-08 Force max component initial, final = 0.0431484 1.92221e-08 Final line search alpha, max atom move = 0.5 9.61103e-09 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.553 | 10.553 | 10.553 | 0.0 | 97.64 Neigh | 0.029737 | 0.029737 | 0.029737 | 0.0 | 0.28 Comm | 0.058624 | 0.058624 | 0.058624 | 0.0 | 0.54 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.01 Other | | 0.1663 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137575 ave 137575 max 137575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137575 Ave neighs/atom = 1185.99 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 : 1881230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881230 -13.833336 -13.833336 -1.5202482 11.46921 -11.984431 -4.0455236 -13.833336 0 1881300 -13.833356 -13.833356 0.03967462 0.068574123 0.048202249 0.0022474883 -13.833356 0 1881400 -13.833356 -13.833356 0.010002607 0.077267344 -0.019348671 -0.027910852 -13.833356 0 1881500 -13.833356 -13.833356 -0.007752933 -0.010089051 -0.0049862462 -0.0081835021 -13.833356 0 1881600 -13.833356 -13.833356 -0.0028889754 -0.0031530328 -0.0025670038 -0.0029468897 -13.833356 0 1881700 -13.833356 -13.833356 0.00032004995 0.0010451694 0.002023571 -0.0021085906 -13.833356 0 1881800 -13.833356 -13.833356 0.0020119748 0.0011652231 0.0024873808 0.0023833204 -13.833356 0 1881900 -13.833356 -13.833356 0.00022378864 0.001072316 -0.00097006906 0.000569119 -13.833356 0 1881945 -13.833356 -13.833356 1.9488416e-05 1.4563919e-05 2.1350568e-05 2.2550761e-05 -13.833356 0 Loop time of 10.6568 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8333355476 -13.8333559709 -13.8333559709 Force two-norm initial, final = 0.0552207 9.79222e-07 Force max component initial, final = 0.0387089 2.7548e-07 Final line search alpha, max atom move = 0.5 1.3774e-07 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.428 | 10.428 | 10.428 | 0.0 | 97.85 Neigh | 0.0074151 | 0.0074151 | 0.0074151 | 0.0 | 0.07 Comm | 0.05664 | 0.05664 | 0.05664 | 0.0 | 0.53 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.01 Other | | 0.1641 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137589 ave 137589 max 137589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137589 Ave neighs/atom = 1186.11 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 : 1881945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881945 -13.830861 -13.830861 3.8135877 12.437891 -11.158193 10.161065 -13.830861 0 1882000 -13.830931 -13.830931 -0.080358085 0.079110102 0.024248527 -0.34443289 -13.830931 0 1882100 -13.830932 -13.830932 -0.010979187 0.011976919 -0.051304742 0.0063902633 -13.830932 0 1882200 -13.830932 -13.830932 -0.033511759 -0.01377734 -0.0047004577 -0.082057479 -13.830932 0 1882300 -13.830932 -13.830932 0.01454773 0.028177786 0.041946814 -0.026481411 -13.830932 0 1882400 -13.830932 -13.830932 -0.00029134245 0.0019241008 0.00028305398 -0.0030811822 -13.830932 0 1882500 -13.830932 -13.830932 0.0035581535 0.0010232573 0.0096459415 5.2616624e-06 -13.830932 0 1882600 -13.830932 -13.830932 0.0012489396 0.0025582801 0.0025906125 -0.0014020737 -13.830932 0 1882700 -13.830932 -13.830932 0.00011777444 3.604766e-05 0.00064687375 -0.00032959808 -13.830932 0 1882800 -13.830932 -13.830932 3.1422234e-06 -8.0966648e-06 5.0575839e-06 1.2465751e-05 -13.830932 0 1882900 -13.830932 -13.830932 7.4431352e-09 2.3499421e-08 -1.8099886e-08 1.692987e-08 -13.830932 0 1883000 -13.830932 -13.830932 -4.9556857e-10 -1.8988504e-09 2.8555141e-09 -2.4433694e-09 -13.830932 0 1883016 -13.830932 -13.830932 8.60023e-12 -4.7943046e-11 -9.1798308e-12 8.2923567e-11 -13.830932 0 Loop time of 15.8843 on 1 procs for 1071 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8308612613 -13.830932109 -13.830932109 Force two-norm initial, final = 0.063561 6.59049e-13 Force max component initial, final = 0.0401717 2.67815e-13 Final line search alpha, max atom move = 1 2.67815e-13 Iterations, force evaluations = 1071 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.542 | 15.542 | 15.542 | 0.0 | 97.84 Neigh | 0.010895 | 0.010895 | 0.010895 | 0.0 | 0.07 Comm | 0.085202 | 0.085202 | 0.085202 | 0.0 | 0.54 Output | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.00 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.01 Other | | 0.245 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137581 ave 137581 max 137581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137581 Ave neighs/atom = 1186.04 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 : 1883016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883016 -13.824329 -13.824329 9.9758541 12.212111 -9.4338346 27.149286 -13.824329 0 1883100 -13.824744 -13.824744 2.722157 2.4142248 3.0121346 2.7401118 -13.824744 0 1883200 -13.82475 -13.82475 0.0023388381 -0.0053845684 -8.3359733e-05 0.012484442 -13.82475 0 1883300 -13.82475 -13.82475 -0.021623827 0.0043130375 -0.055179735 -0.014004782 -13.82475 0 1883400 -13.82475 -13.82475 0.00060007814 -9.1950203e-05 0.0015503403 0.00034184436 -13.82475 0 1883500 -13.82475 -13.82475 -9.8845317e-05 0.00017283106 -0.0006650883 0.00019572129 -13.82475 0 1883600 -13.82475 -13.82475 -6.8547632e-06 -3.3106796e-06 1.4938831e-05 -3.2192441e-05 -13.82475 0 1883700 -13.82475 -13.82475 1.3810778e-05 1.9679334e-05 9.8456363e-06 1.1907365e-05 -13.82475 0 1883732 -13.82475 -13.82475 -1.4310321e-08 1.2011429e-07 -3.5192147e-08 -1.278531e-07 -13.82475 0 Loop time of 10.6692 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8243289096 -13.8247499747 -13.8247499747 Force two-norm initial, final = 0.102639 8.28979e-09 Force max component initial, final = 0.0876959 1.50196e-09 Final line search alpha, max atom move = 0.5 7.50982e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.383 | 10.383 | 10.383 | 0.0 | 97.32 Neigh | 0.049144 | 0.049144 | 0.049144 | 0.0 | 0.46 Comm | 0.073303 | 0.073303 | 0.073303 | 0.0 | 0.69 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.01 Other | | 0.1625 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137550 ave 137550 max 137550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137550 Ave neighs/atom = 1185.78 Neighbor list builds = 27 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 : 1883732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883732 -13.814485 -13.814485 15.561785 10.598132 -7.0733785 43.160601 -13.814485 0 1883800 -13.81542 -13.81542 0.62420231 1.3634088 0.5867318 -0.077533664 -13.81542 0 1883900 -13.815466 -13.815466 0.063758709 -0.030011813 0.35184616 -0.13055822 -13.815466 0 1884000 -13.815467 -13.815467 0.12630038 0.24984075 0.16522282 -0.036162444 -13.815467 0 1884100 -13.815468 -13.815468 -0.036451569 -0.0031061702 -0.041480986 -0.064767549 -13.815468 0 1884200 -13.815468 -13.815468 0.0030762396 0.0064373296 -0.0013747409 0.0041661302 -13.815468 0 1884300 -13.815468 -13.815468 -0.0010126669 0.00074492785 -0.0031398837 -0.00064304474 -13.815468 0 1884366 -13.815468 -13.815468 1.0250049e-05 6.3705366e-05 -3.6699216e-05 3.743997e-06 -13.815468 0 Loop time of 9.46557 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 = -13.8144853506 -13.8154680965 -13.8154680965 Force two-norm initial, final = 0.148432 2.56812e-07 Force max component initial, final = 0.139454 2.05923e-07 Final line search alpha, max atom move = 1 2.05923e-07 Iterations, force evaluations = 634 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.182 | 9.182 | 9.182 | 0.0 | 97.00 Neigh | 0.083768 | 0.083768 | 0.083768 | 0.0 | 0.88 Comm | 0.053894 | 0.053894 | 0.053894 | 0.0 | 0.57 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.01 Other | | 0.1451 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137542 ave 137542 max 137542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137542 Ave neighs/atom = 1185.71 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 : 1884366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884366 -13.802876 -13.802876 19.185948 7.9770835 -4.7585219 54.339283 -13.802876 0 1884400 -13.804246 -13.804246 -3.2683402 -5.1783417 -3.5985675 -1.0281115 -13.804246 0 1884500 -13.804347 -13.804347 -0.59804935 -1.6761124 0.19382736 -0.31186301 -13.804347 0 1884600 -13.804347 -13.804347 -0.023468572 -0.019363566 -0.035040038 -0.016002112 -13.804347 0 1884700 -13.804347 -13.804347 5.4061242e-05 0.0012883879 -0.0010386928 -8.7511437e-05 -13.804347 0 1884800 -13.804347 -13.804347 -0.00032869435 -0.0016710666 -0.00098163999 0.0016666235 -13.804347 0 1884900 -13.804347 -13.804347 0.00023571063 0.00021885879 9.48347e-05 0.00039343839 -13.804347 0 1885000 -13.804347 -13.804347 0.00010637537 0.0001354801 0.00025789166 -7.4245659e-05 -13.804347 0 1885072 -13.804347 -13.804347 -7.4701018e-07 5.4961056e-07 -2.4482382e-06 -3.4240293e-07 -13.804347 0 Loop time of 10.5208 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8028759314 -13.8043474763 -13.8043474763 Force two-norm initial, final = 0.18202 2.00872e-07 Force max component initial, final = 0.17565 3.55882e-08 Final line search alpha, max atom move = 0.5 1.77941e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.216 | 10.216 | 10.216 | 0.0 | 97.10 Neigh | 0.083874 | 0.083874 | 0.083874 | 0.0 | 0.80 Comm | 0.059867 | 0.059867 | 0.059867 | 0.0 | 0.57 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.01 Other | | 0.1599 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137270 ave 137270 max 137270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137270 Ave neighs/atom = 1183.36 Neighbor list builds = 46 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1885072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885072 -13.790948 -13.790948 20.608485 5.097927 -2.9761322 59.703659 -13.790948 0 1885100 -13.792507 -13.792507 -0.57225645 -1.4694509 -1.0996132 0.85229468 -13.792507 0 1885200 -13.7926 -13.7926 -0.7478789 -1.0476958 -0.97944991 -0.21649103 -13.7926 0 1885300 -13.792647 -13.792647 -0.015361424 0.010413163 0.000390471 -0.056887906 -13.792647 0 1885400 -13.792649 -13.792649 -0.0088507755 -0.023483175 -0.03131806 0.028248909 -13.792649 0 1885500 -13.792649 -13.792649 -0.00030561765 -0.0016399383 -0.00099997621 0.0017230616 -13.792649 0 1885600 -13.792649 -13.792649 -0.00439535 -0.0036130643 -0.0033335163 -0.0062394693 -13.792649 0 1885700 -13.792649 -13.792649 -0.00014165435 -0.00034255853 0.0009790668 -0.0010614713 -13.792649 0 1885793 -13.792649 -13.792649 -1.2710424e-08 -2.150655e-07 1.4316256e-07 3.3771671e-08 -13.792649 0 Loop time of 10.6996 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7909481663 -13.7926488889 -13.7926488889 Force two-norm initial, final = 0.198137 2.76516e-08 Force max component initial, final = 0.193098 7.11553e-09 Final line search alpha, max atom move = 0.5 3.55776e-09 Iterations, force evaluations = 721 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.41 | 10.41 | 10.41 | 0.0 | 97.30 Neigh | 0.065364 | 0.065364 | 0.065364 | 0.0 | 0.61 Comm | 0.059732 | 0.059732 | 0.059732 | 0.0 | 0.56 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.01 Other | | 0.1632 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137030 ave 137030 max 137030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137030 Ave neighs/atom = 1181.29 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 : 1885793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885793 -13.779624 -13.779624 20.211186 2.4414503 -1.7396642 59.931771 -13.779624 0 1885800 -13.780774 -13.780774 1.9907956 0.29516502 -0.37860589 6.0558275 -13.780774 0 1885900 -13.781289 -13.781289 -0.077420371 0.0048152326 -0.20308188 -0.033994468 -13.781289 0 1886000 -13.781295 -13.781295 0.032224669 0.11175635 -0.017275943 0.0021935969 -13.781295 0 1886100 -13.781295 -13.781295 0.0051099492 0.013948115 -0.010890303 0.012272036 -13.781295 0 1886200 -13.781295 -13.781295 -6.077357e-05 -3.074765e-05 -0.00013004351 -2.1529555e-05 -13.781295 0 1886300 -13.781295 -13.781295 -2.5062227e-05 -4.5001923e-05 5.4553723e-05 -8.4738482e-05 -13.781295 0 1886400 -13.781295 -13.781295 -3.7215861e-07 -1.9585414e-06 -7.0078309e-07 1.5428486e-06 -13.781295 0 1886407 -13.781295 -13.781295 3.0630276e-06 7.5537414e-06 -1.105832e-06 2.7411734e-06 -13.781295 0 Loop time of 9.139 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7796239264 -13.7812946931 -13.7812946931 Force two-norm initial, final = 0.198193 2.62867e-08 Force max component initial, final = 0.193956 2.44645e-08 Final line search alpha, max atom move = 1 2.44645e-08 Iterations, force evaluations = 614 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8751 | 8.8751 | 8.8751 | 0.0 | 97.11 Neigh | 0.069839 | 0.069839 | 0.069839 | 0.0 | 0.76 Comm | 0.052367 | 0.052367 | 0.052367 | 0.0 | 0.57 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.01 Other | | 0.1409 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136982 ave 136982 max 136982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136982 Ave neighs/atom = 1180.88 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 : 1886407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886407 -13.769348 -13.769348 18.799965 0.46417006 -0.87850449 56.814229 -13.769348 0 1886500 -13.770812 -13.770812 -0.022696292 -0.10621314 -0.0024496993 0.040573966 -13.770812 0 1886600 -13.770828 -13.770828 -0.071766912 -0.12721641 0.087614101 -0.17569843 -13.770828 0 1886700 -13.770828 -13.770828 0.0010653661 -0.04081602 0.091212577 -0.047200458 -13.770828 0 1886800 -13.770828 -13.770828 -0.0015130311 -0.025879874 0.0042897181 0.017051063 -13.770828 0 1886900 -13.770828 -13.770828 -0.0055089917 -0.014169503 0.021399351 -0.023756823 -13.770828 0 1887000 -13.770828 -13.770828 -0.0013093839 0.0090812041 -0.013724652 0.00071529581 -13.770828 0 1887100 -13.770828 -13.770828 -0.00012910778 8.3454621e-06 -0.00090448083 0.00050881204 -13.770828 0 1887113 -13.770828 -13.770828 1.0466797e-06 4.0533611e-06 -4.2051236e-07 -4.9280969e-07 -13.770828 0 Loop time of 10.5306 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7693482994 -13.7708284321 -13.7708284321 Force two-norm initial, final = 0.187674 8.48872e-07 Force max component initial, final = 0.183984 1.97946e-07 Final line search alpha, max atom move = 0.5 9.89729e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.241 | 10.241 | 10.241 | 0.0 | 97.25 Neigh | 0.065969 | 0.065969 | 0.065969 | 0.0 | 0.63 Comm | 0.059718 | 0.059718 | 0.059718 | 0.0 | 0.57 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.01 Other | | 0.1631 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137022 ave 137022 max 137022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137022 Ave neighs/atom = 1181.22 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 : 1887113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887113 -13.760292 -13.760292 16.795589 -0.88452843 -0.41437051 51.685667 -13.760292 0 1887200 -13.761499 -13.761499 -1.8932712 -0.48469043 -2.6299456 -2.5651777 -13.761499 0 1887300 -13.761511 -13.761511 -0.046290492 0.057052247 -0.40540804 0.20948431 -13.761511 0 1887400 -13.761511 -13.761511 0.059944575 0.083234067 0.089664692 0.0069349659 -13.761511 0 1887500 -13.761511 -13.761511 -0.0039690747 -0.00017985811 -0.0062125295 -0.0055148366 -13.761511 0 1887600 -13.761511 -13.761511 0.0014685981 -0.0020091702 0.00092576222 0.0054892022 -13.761511 0 1887700 -13.761511 -13.761511 -3.5863893e-07 2.6612902e-06 6.8114662e-06 -1.0548673e-05 -13.761511 0 1887800 -13.761511 -13.761511 -1.5948609e-08 -5.6123609e-08 -1.781702e-07 1.8644798e-07 -13.761511 0 1887819 -13.761511 -13.761511 5.1336211e-11 2.0204186e-09 -1.4186028e-10 -1.7245497e-09 -13.761511 0 Loop time of 10.4973 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7602917324 -13.7615111087 -13.7615111087 Force two-norm initial, final = 0.170738 2.56624e-10 Force max component initial, final = 0.16748 5.45892e-11 Final line search alpha, max atom move = 0.5 2.72946e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.21 | 10.21 | 10.21 | 0.0 | 97.26 Neigh | 0.065814 | 0.065814 | 0.065814 | 0.0 | 0.63 Comm | 0.059501 | 0.059501 | 0.059501 | 0.0 | 0.57 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.01 Other | | 0.1615 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136901 ave 136901 max 136901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136901 Ave neighs/atom = 1180.18 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 : 1887819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887819 -13.752479 -13.752479 14.594128 -1.6714696 -0.16601491 45.619867 -13.752479 0 1887900 -13.753415 -13.753415 0.7556659 1.0780856 -0.30205412 1.4909663 -13.753415 0 1888000 -13.753423 -13.753423 -0.12483206 -0.11623074 -0.38576999 0.12750457 -13.753423 0 1888100 -13.753425 -13.753425 0.25061653 0.31996683 0.015792406 0.41609037 -13.753425 0 1888200 -13.753429 -13.753429 0.0048329992 -0.08065445 -0.0052103298 0.10036378 -13.753429 0 1888300 -13.75343 -13.75343 0.021302365 -0.019385628 0.10610226 -0.022809536 -13.75343 0 1888400 -13.75343 -13.75343 -0.010406917 -0.093904252 0.0056962806 0.056987222 -13.75343 0 1888500 -13.75343 -13.75343 0.0032462858 0.048017855 -0.016526108 -0.021752889 -13.75343 0 1888600 -13.75343 -13.75343 0.00015264932 0.0023109994 0.0027945616 -0.0046476131 -13.75343 0 1888700 -13.75343 -13.75343 -1.5546033e-05 -0.00048536499 -0.00035664553 0.00079537242 -13.75343 0 1888708 -13.75343 -13.75343 0.0033663052 0.0032155461 0.0026457422 0.0042376272 -13.75343 0 Loop time of 13.1899 on 1 procs for 889 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7524788423 -13.7534300659 -13.7534300659 Force two-norm initial, final = 0.150774 1.95336e-05 Force max component initial, final = 0.14791 1.37392e-05 Final line search alpha, max atom move = 1 1.37392e-05 Iterations, force evaluations = 889 1777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.868 | 12.868 | 12.868 | 0.0 | 97.56 Neigh | 0.043618 | 0.043618 | 0.043618 | 0.0 | 0.33 Comm | 0.07303 | 0.07303 | 0.07303 | 0.0 | 0.55 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.01 Other | | 0.2044 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136821 ave 136821 max 136821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136821 Ave neighs/atom = 1179.49 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 : 1888708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888708 -13.745874 -13.745874 12.420249 -2.0287295 -0.011046162 39.300523 -13.745874 0 1888800 -13.746569 -13.746569 1.0659356 1.546878 1.6089086 0.042020374 -13.746569 0 1888900 -13.746573 -13.746573 0.11137834 0.18120332 -0.14294737 0.29587906 -13.746573 0 1889000 -13.746575 -13.746575 0.28305896 0.12275564 0.25140703 0.47501421 -13.746575 0 1889100 -13.74658 -13.74658 0.1733492 -0.017074108 0.23026478 0.30685694 -13.74658 0 1889200 -13.746581 -13.746581 0.032777985 0.030626209 0.0092799357 0.058427809 -13.746581 0 1889300 -13.746581 -13.746581 0.014074835 0.0069460105 -0.0034121663 0.03869066 -13.746581 0 1889400 -13.746581 -13.746581 0.0085309115 0.0055281247 0.017063574 0.0030010355 -13.746581 0 1889500 -13.746582 -13.746582 -0.00010243668 -0.00081674794 0.0002007048 0.00030873309 -13.746582 0 1889600 -13.746582 -13.746582 0.00017952333 0.00034929329 0.00013786163 5.141507e-05 -13.746582 0 1889700 -13.746582 -13.746582 -3.2832975e-06 -1.7683289e-06 -5.8435989e-06 -2.2379647e-06 -13.746582 0 1889800 -13.746582 -13.746582 8.4185453e-09 2.4194511e-07 -2.2082085e-08 -1.9460739e-07 -13.746582 0 1889900 -13.746582 -13.746582 -2.4303852e-09 5.9005593e-09 -3.4756684e-09 -9.7160464e-09 -13.746582 0 1889961 -13.746582 -13.746582 6.3157303e-09 5.8362628e-09 2.0204412e-08 -7.0934833e-09 -13.746582 0 Loop time of 18.5659 on 1 procs for 1253 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7458741121 -13.7465815259 -13.7465815259 Force two-norm initial, final = 0.129962 7.40455e-11 Force max component initial, final = 0.127489 6.55692e-11 Final line search alpha, max atom move = 1 6.55692e-11 Iterations, force evaluations = 1253 2502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.121 | 18.121 | 18.121 | 0.0 | 97.60 Neigh | 0.058108 | 0.058108 | 0.058108 | 0.0 | 0.31 Comm | 0.10069 | 0.10069 | 0.10069 | 0.0 | 0.54 Output | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.00 Modify | 0.0010614 | 0.0010614 | 0.0010614 | 0.0 | 0.01 Other | | 0.2844 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136781 ave 136781 max 136781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136781 Ave neighs/atom = 1179.15 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 : 1889961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889961 -13.740423 -13.740423 10.195573 -2.1366919 0.056347062 32.667065 -13.740423 0 1890000 -13.740892 -13.740892 -0.092813958 3.0081433 -0.77683751 -2.5097477 -13.740892 0 1890100 -13.740919 -13.740919 -0.076379343 -0.044985022 -0.2621399 0.07798689 -13.740919 0 1890200 -13.740919 -13.740919 -0.06723315 -0.084511947 -0.14393106 0.026743559 -13.740919 0 1890300 -13.740919 -13.740919 -0.018756834 -0.0027589258 -0.048514038 -0.0049975391 -13.740919 0 1890400 -13.740919 -13.740919 0.0031614227 0.0033087637 0.00097079971 0.0052047046 -13.740919 0 1890500 -13.740919 -13.740919 0.00082509224 -0.0013277847 0.0062925953 -0.0024895339 -13.740919 0 1890600 -13.740919 -13.740919 -0.00057186184 -0.00073031161 -0.00050935191 -0.00047592198 -13.740919 0 1890700 -13.740919 -13.740919 -6.8299457e-07 4.1639932e-07 1.2222722e-05 -1.4688105e-05 -13.740919 0 1890707 -13.740919 -13.740919 4.7331295e-07 1.1532831e-06 1.3232585e-07 1.3432992e-07 -13.740919 0 Loop time of 11.0458 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.7404227492 -13.7409190597 -13.7409190597 Force two-norm initial, final = 0.108131 4.68278e-08 Force max component initial, final = 0.106019 1.15556e-08 Final line search alpha, max atom move = 0.5 5.77781e-09 Iterations, force evaluations = 746 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.773 | 10.773 | 10.773 | 0.0 | 97.53 Neigh | 0.043667 | 0.043667 | 0.043667 | 0.0 | 0.40 Comm | 0.060031 | 0.060031 | 0.060031 | 0.0 | 0.54 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.01 Other | | 0.1684 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136805 ave 136805 max 136805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136805 Ave neighs/atom = 1179.35 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 : 1890707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890707 -13.73605 -13.73605 8.1215795 -1.9797978 0.03958412 26.304952 -13.73605 0 1890800 -13.736375 -13.736375 0.38547948 -0.59605361 0.735114 1.017378 -13.736375 0 1890900 -13.736376 -13.736376 0.016507644 0.055631413 0.034363409 -0.04047189 -13.736376 0 1891000 -13.736376 -13.736376 -0.00024005843 -0.0001334248 -0.00010797467 -0.00047877581 -13.736376 0 1891100 -13.736376 -13.736376 0.00014157442 0.00016591437 -2.3300989e-05 0.0002821099 -13.736376 0 1891200 -13.736376 -13.736376 -2.014534e-08 -5.4985515e-08 -8.6266355e-08 8.0815851e-08 -13.736376 0 1891300 -13.736376 -13.736376 -1.0754318e-07 -7.9179957e-08 -7.0266233e-08 -1.7318336e-07 -13.736376 0 1891400 -13.736376 -13.736376 1.0745694e-10 9.696627e-11 3.7651566e-10 -1.5111112e-10 -13.736376 0 Loop time of 10.2538 on 1 procs for 693 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7360499832 -13.7363764369 -13.7363764369 Force two-norm initial, final = 0.0871393 1.36092e-12 Force max component initial, final = 0.0854053 1.2228e-12 Final line search alpha, max atom move = 1 1.2228e-12 Iterations, force evaluations = 693 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.015 | 10.015 | 10.015 | 0.0 | 97.67 Neigh | 0.025391 | 0.025391 | 0.025391 | 0.0 | 0.25 Comm | 0.055246 | 0.055246 | 0.055246 | 0.0 | 0.54 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.01 Other | | 0.1571 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136781 ave 136781 max 136781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136781 Ave neighs/atom = 1179.15 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 : 1891400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891400 -13.732696 -13.732696 6.1974457 -1.6608377 0.072945424 20.180229 -13.732696 0 1891500 -13.732882 -13.732882 -0.47146705 0.007232399 -0.94274427 -0.47888929 -13.732882 0 1891600 -13.732889 -13.732889 0.46979238 0.37184619 0.83373033 0.20380063 -13.732889 0 1891700 -13.732891 -13.732891 -0.037012984 -0.17336015 -0.030607457 0.092928656 -13.732891 0 1891800 -13.732891 -13.732891 -0.022751263 -0.043802409 -0.025828092 0.0013767126 -13.732891 0 1891900 -13.732892 -13.732892 0.019791216 0.041002362 0.015711255 0.0026600325 -13.732892 0 1892000 -13.732892 -13.732892 0.0078499539 0.021061411 0.0022141976 0.00027425261 -13.732892 0 1892100 -13.732892 -13.732892 -0.00093131588 0.0010449283 0.0011434446 -0.0049823206 -13.732892 0 1892200 -13.732892 -13.732892 2.0183112e-05 7.1601498e-05 0.00015289446 -0.00016394663 -13.732892 0 1892300 -13.732892 -13.732892 -0.00016746361 -0.00019408143 0.00022680316 -0.00053511257 -13.732892 0 1892400 -13.732892 -13.732892 -7.5908276e-05 1.3996986e-05 -0.00012129404 -0.00012042778 -13.732892 0 1892468 -13.732892 -13.732892 3.987938e-08 1.6680866e-07 1.3076087e-08 -6.0246603e-08 -13.732892 0 Loop time of 15.7538 on 1 procs for 1068 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7326964484 -13.7328916269 -13.7328916269 Force two-norm initial, final = 0.0668934 1.30903e-08 Force max component initial, final = 0.0655413 3.16234e-09 Final line search alpha, max atom move = 0.5 1.58117e-09 Iterations, force evaluations = 1068 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.405 | 15.405 | 15.405 | 0.0 | 97.79 Neigh | 0.021709 | 0.021709 | 0.021709 | 0.0 | 0.14 Comm | 0.084137 | 0.084137 | 0.084137 | 0.0 | 0.53 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.01 Other | | 0.2414 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136781 ave 136781 max 136781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136781 Ave neighs/atom = 1179.15 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 : 1892468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892468 -13.730311 -13.730311 4.3942733 -1.2092492 0.040876435 14.351193 -13.730311 0 1892500 -13.730406 -13.730406 -0.057276638 0.020058724 -0.064264126 -0.12762451 -13.730406 0 1892600 -13.730411 -13.730411 -0.054153174 0.084584803 -0.097401369 -0.14964296 -13.730411 0 1892700 -13.730411 -13.730411 0.0078289559 -0.013632528 0.0095859253 0.02753347 -13.730411 0 1892800 -13.730411 -13.730411 -0.0023204922 0.016301795 0.015837764 -0.039101036 -13.730411 0 1892900 -13.730411 -13.730411 -0.0017285567 0.00076522873 -0.0029345757 -0.0030163232 -13.730411 0 1893000 -13.730411 -13.730411 -0.00080478771 -0.00071838497 -0.0010978763 -0.00059810188 -13.730411 0 1893100 -13.730411 -13.730411 -5.4414423e-05 -9.2928741e-05 4.6664548e-06 -7.4980982e-05 -13.730411 0 1893174 -13.730411 -13.730411 -8.5516395e-10 1.1075836e-07 -5.5041233e-09 -1.0781973e-07 -13.730411 0 Loop time of 10.7166 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7303114525 -13.7304114846 -13.7304114846 Force two-norm initial, final = 0.047579 9.1659e-09 Force max component initial, final = 0.0466216 1.76241e-09 Final line search alpha, max atom move = 0.5 8.81207e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.48 | 10.48 | 10.48 | 0.0 | 97.80 Neigh | 0.019874 | 0.019874 | 0.019874 | 0.0 | 0.19 Comm | 0.058345 | 0.058345 | 0.058345 | 0.0 | 0.54 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.01 Other | | 0.1572 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136661 ave 136661 max 136661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136661 Ave neighs/atom = 1178.11 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 : 1893174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893174 -13.728859 -13.728859 2.6817065 -0.74073603 0.063932058 8.7219234 -13.728859 0 1893200 -13.728893 -13.728893 -0.068248276 -0.084187572 -0.091659505 -0.028897751 -13.728893 0 1893300 -13.728895 -13.728895 0.15154393 0.072860956 -0.04065707 0.42242791 -13.728895 0 1893400 -13.728896 -13.728896 0.046603929 -0.025380625 0.14605479 0.019137622 -13.728896 0 1893500 -13.728896 -13.728896 0.011519281 -0.058116179 -0.03232119 0.12499521 -13.728896 0 1893600 -13.728896 -13.728896 -0.0040818878 -0.0085232491 -0.006460426 0.0027380117 -13.728896 0 1893700 -13.728896 -13.728896 -0.00021954757 -0.0010051617 -0.00078200781 0.0011285268 -13.728896 0 1893800 -13.728896 -13.728896 9.9543251e-05 -0.00024613529 -0.00049854681 0.0010433119 -13.728896 0 1893885 -13.728896 -13.728896 -1.4344858e-07 1.3773013e-05 1.2019369e-05 -2.6222727e-05 -13.728896 0 Loop time of 10.7787 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7288589405 -13.7288964669 -13.7288964669 Force two-norm initial, final = 0.0289191 2.41925e-07 Force max component initial, final = 0.0283395 8.52039e-08 Final line search alpha, max atom move = 0.5 4.26019e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.55 | 10.55 | 10.55 | 0.0 | 97.88 Neigh | 0.0114 | 0.0114 | 0.0114 | 0.0 | 0.11 Comm | 0.058176 | 0.058176 | 0.058176 | 0.0 | 0.54 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.01 Other | | 0.1581 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136709 ave 136709 max 136709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136709 Ave neighs/atom = 1178.53 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1893885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893885 -13.728316 -13.728316 1.0037211 -0.29991266 0.026853453 3.2842226 -13.728316 0 1893900 -13.72832 -13.72832 0.19511289 -0.32382778 0.25458973 0.65457671 -13.72832 0 1894000 -13.728321 -13.728321 0.0026058812 -0.0048277897 -0.0032911997 0.015936633 -13.728321 0 1894100 -13.728321 -13.728321 0.020407051 0.039240893 0.02709669 -0.0051164295 -13.728321 0 1894200 -13.728321 -13.728321 -0.00013506703 0.003479835 0.0048469505 -0.0087319866 -13.728321 0 1894300 -13.728321 -13.728321 -0.0086523191 -0.011707368 -0.0070147961 -0.0072347932 -13.728321 0 1894400 -13.728321 -13.728321 0.0011115606 0.0011656525 0.00086289622 0.001306133 -13.728321 0 1894500 -13.728321 -13.728321 -0.00052533996 -0.00018909513 -0.00074492072 -0.00064200402 -13.728321 0 1894600 -13.728321 -13.728321 -0.0003088111 -0.00056354898 4.4623036e-05 -0.00040750734 -13.728321 0 1894700 -13.728321 -13.728321 -2.0002386e-05 -4.8721416e-05 1.5754386e-05 -2.7040129e-05 -13.728321 0 1894800 -13.728321 -13.728321 -1.2705175e-06 -4.1985138e-06 1.6520945e-06 -1.2651333e-06 -13.728321 0 1894900 -13.728321 -13.728321 -7.5930241e-09 -2.2042952e-08 4.8373661e-09 -5.573486e-09 -13.728321 0 1894947 -13.728321 -13.728321 3.0634452e-10 2.3697433e-10 -3.0439924e-10 9.8645847e-10 -13.728321 0 Loop time of 16.1127 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7283156607 -13.728321067 -13.728321067 Force two-norm initial, final = 0.0108954 6.65516e-12 Force max component initial, final = 0.0106724 3.2056e-12 Final line search alpha, max atom move = 0.5 1.6028e-12 Iterations, force evaluations = 1062 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.781 | 15.781 | 15.781 | 0.0 | 97.94 Neigh | 0.007489 | 0.007489 | 0.007489 | 0.0 | 0.05 Comm | 0.086456 | 0.086456 | 0.086456 | 0.0 | 0.54 Output | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.00 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.01 Other | | 0.2363 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136695 ave 136695 max 136695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136695 Ave neighs/atom = 1178.41 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1894947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894947 -13.728673 -13.728673 -0.61310194 0.17673333 -0.02124265 -1.9947965 -13.728673 0 1895000 -13.728675 -13.728675 -0.10111186 -0.25045487 -0.056946146 0.0040654255 -13.728675 0 1895100 -13.728675 -13.728675 -0.0026787432 -0.0020868359 -0.0075721058 0.0016227122 -13.728675 0 1895200 -13.728675 -13.728675 -0.0002393686 -0.00034739353 -0.00061277861 0.00024206634 -13.728675 0 1895300 -13.728675 -13.728675 -3.0797037e-05 -6.1641032e-05 0.00038771222 -0.0004184623 -13.728675 0 1895307 -13.728675 -13.728675 -2.3772679e-07 3.9924833e-05 -3.3979177e-05 -6.6588368e-06 -13.728675 0 Loop time of 5.46551 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7286730328 -13.7286750615 -13.7286750615 Force two-norm initial, final = 0.00661636 1.91421e-07 Force max component initial, final = 0.00648257 1.29742e-07 Final line search alpha, max atom move = 0.5 6.48708e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3519 | 5.3519 | 5.3519 | 0.0 | 97.92 Neigh | 0.003715 | 0.003715 | 0.003715 | 0.0 | 0.07 Comm | 0.029458 | 0.029458 | 0.029458 | 0.0 | 0.54 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.01 Other | | 0.08002 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136703 ave 136703 max 136703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136703 Ave neighs/atom = 1178.47 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1895307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895307 -13.729938 -13.729938 -2.1599716 0.67209905 -0.067331201 -7.0846826 -13.729938 0 1895400 -13.729964 -13.729964 0.15426435 -0.24872611 -0.12285083 0.83436999 -13.729964 0 1895500 -13.729965 -13.729965 0.18614824 0.029886031 0.28611681 0.24244188 -13.729965 0 1895600 -13.729965 -13.729965 -0.0072782966 -0.010283146 -0.0024081004 -0.0091436431 -13.729965 0 1895700 -13.729965 -13.729965 -0.030582257 -0.02229931 -0.02698881 -0.04245865 -13.729965 0 1895800 -13.729965 -13.729965 -0.00011758578 -5.0151725e-05 -0.0001520357 -0.00015056992 -13.729965 0 1895900 -13.729965 -13.729965 2.8627758e-05 -2.7094341e-05 0.00019475182 -8.1774202e-05 -13.729965 0 1895908 -13.729965 -13.729965 0.00013481732 0.00015083424 0.00011706923 0.00013654849 -13.729965 0 Loop time of 9.11381 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7299384159 -13.7299648316 -13.7299648316 Force two-norm initial, final = 0.0235171 7.66683e-07 Force max component initial, final = 0.0230228 4.90108e-07 Final line search alpha, max atom move = 1 4.90108e-07 Iterations, force evaluations = 601 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9185 | 8.9185 | 8.9185 | 0.0 | 97.86 Neigh | 0.011153 | 0.011153 | 0.011153 | 0.0 | 0.12 Comm | 0.04935 | 0.04935 | 0.04935 | 0.0 | 0.54 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.01 Other | | 0.1341 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136695 ave 136695 max 136695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136695 Ave neighs/atom = 1178.41 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 : 1895908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895908 -13.732133 -13.732133 -3.7652564 1.0296821 -0.1073736 -12.218078 -13.732133 0 1896000 -13.732206 -13.732206 -0.24702621 -0.18801282 -0.025939029 -0.52712677 -13.732206 0 1896100 -13.732212 -13.732212 0.059242986 0.087264833 0.063342493 0.027121632 -13.732212 0 1896200 -13.732212 -13.732212 0.0018141161 0.0001262475 0.0024810648 0.0028350362 -13.732212 0 1896300 -13.732212 -13.732212 -0.0025891384 -0.00093766587 0.0027149458 -0.0095446951 -13.732212 0 1896400 -13.732212 -13.732212 -0.0070334324 -0.0071025042 -0.0070924955 -0.0069052975 -13.732212 0 1896500 -13.732212 -13.732212 -0.0015761722 -0.0026151008 -0.004639128 0.0025257121 -13.732212 0 1896600 -13.732212 -13.732212 0.0016298855 0.00086176569 -0.0011169087 0.0051447996 -13.732212 0 1896700 -13.732212 -13.732212 -9.7582509e-05 -6.7499122e-05 -0.0001460976 -7.9150806e-05 -13.732212 0 1896770 -13.732212 -13.732212 -5.291009e-06 -6.256068e-06 -7.7814708e-06 -1.8354881e-06 -13.732212 0 Loop time of 13.0316 on 1 procs for 862 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7321333588 -13.7322122305 -13.7322122305 Force two-norm initial, final = 0.040506 3.8545e-08 Force max component initial, final = 0.0397007 2.52808e-08 Final line search alpha, max atom move = 1 2.52808e-08 Iterations, force evaluations = 862 1721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.759 | 12.759 | 12.759 | 0.0 | 97.91 Neigh | 0.011083 | 0.011083 | 0.011083 | 0.0 | 0.09 Comm | 0.069711 | 0.069711 | 0.069711 | 0.0 | 0.53 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.01 Other | | 0.1906 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136647 ave 136647 max 136647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136647 Ave neighs/atom = 1177.99 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1896770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896770 -13.735294 -13.735294 -5.2809445 1.4202577 -0.096810447 -17.166281 -13.735294 0 1896800 -13.735437 -13.735437 -1.8431985 -2.1421059 -2.2816334 -1.1058561 -13.735437 0 1896900 -13.735453 -13.735453 -0.053922225 -0.05351209 0.082810002 -0.19106459 -13.735453 0 1897000 -13.735454 -13.735454 -0.0013106421 0.00080389414 -0.00030032345 -0.0044354969 -13.735454 0 1897100 -13.735454 -13.735454 -0.00032418022 -0.00057884648 -0.00059655475 0.00020286058 -13.735454 0 1897130 -13.735454 -13.735454 2.7735873e-08 1.720555e-05 -4.3727744e-06 -1.2749568e-05 -13.735454 0 Loop time of 5.46716 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7352941863 -13.7354535194 -13.7354535194 Force two-norm initial, final = 0.0569038 1.5232e-07 Force max component initial, final = 0.0557696 5.58828e-08 Final line search alpha, max atom move = 0.5 2.79414e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3383 | 5.3383 | 5.3383 | 0.0 | 97.64 Neigh | 0.018459 | 0.018459 | 0.018459 | 0.0 | 0.34 Comm | 0.030252 | 0.030252 | 0.030252 | 0.0 | 0.55 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.00 Modify | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.01 Other | | 0.07974 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136727 ave 136727 max 136727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136727 Ave neighs/atom = 1178.68 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 : 1897130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897130 -13.739469 -13.739469 -6.8575999 1.6287921 -0.10986744 -22.091724 -13.739469 0 1897200 -13.739731 -13.739731 -0.17496389 -0.059084146 -0.82997877 0.36417125 -13.739731 0 1897300 -13.739736 -13.739736 0.12231371 0.12666613 0.25891553 -0.018640536 -13.739736 0 1897400 -13.739737 -13.739737 0.049035481 -0.092468452 -0.0017334926 0.24130839 -13.739737 0 1897500 -13.739739 -13.739739 -0.00035116976 -0.0096868574 0.020763066 -0.012129718 -13.739739 0 1897600 -13.739739 -13.739739 -5.5038428e-05 -0.00019302105 0.00039264273 -0.00036473697 -13.739739 0 1897700 -13.739739 -13.739739 -4.710378e-05 7.0523244e-05 -9.9536855e-05 -0.00011229773 -13.739739 0 1897800 -13.739739 -13.739739 -1.3740487e-07 -1.6522858e-07 -9.0516183e-08 -1.5646985e-07 -13.739739 0 1897900 -13.739739 -13.739739 -1.1042059e-10 1.1236693e-09 -7.4647448e-10 -7.0845662e-10 -13.739739 0 1897997 -13.739739 -13.739739 4.2621904e-11 1.7212877e-11 1.5399215e-10 -4.3339311e-11 -13.739739 0 Loop time of 13.1799 on 1 procs for 867 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7394692557 -13.7397386442 -13.7397386442 Force two-norm initial, final = 0.0731767 7.73865e-13 Force max component initial, final = 0.0717542 5.0003e-13 Final line search alpha, max atom move = 1 5.0003e-13 Iterations, force evaluations = 867 1733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.886 | 12.886 | 12.886 | 0.0 | 97.77 Neigh | 0.029584 | 0.029584 | 0.029584 | 0.0 | 0.22 Comm | 0.071249 | 0.071249 | 0.071249 | 0.0 | 0.54 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.01 Other | | 0.1921 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136759 ave 136759 max 136759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136759 Ave neighs/atom = 1178.96 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 : 1897997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897997 -13.744717 -13.744717 -8.4460132 1.7349135 -0.10708919 -26.965864 -13.744717 0 1898000 -13.744746 -13.744746 2.197507 -5.6437563 -2.7614942 14.997772 -13.744746 0 1898100 -13.745115 -13.745115 -0.2333059 -0.40121961 -0.10134391 -0.19735417 -13.745115 0 1898200 -13.74512 -13.74512 -0.05472829 -0.015458926 0.023038495 -0.17176444 -13.74512 0 1898300 -13.745123 -13.745123 -0.081727499 0.082331349 -0.30785494 -0.019658901 -13.745123 0 1898400 -13.745127 -13.745127 -0.1200017 -0.18884077 0.27773782 -0.44890215 -13.745127 0 1898500 -13.745127 -13.745127 -0.0048701221 -0.0054555876 -0.0028730629 -0.0062817157 -13.745127 0 1898600 -13.745127 -13.745127 -4.9519168e-05 0.0031047251 -0.00081758902 -0.0024356935 -13.745127 0 1898700 -13.745127 -13.745127 -7.2705727e-05 0.00017227777 -0.00044156792 5.1172975e-05 -13.745127 0 1898800 -13.745127 -13.745127 0.00081127714 -1.3119375e-05 0.0016060245 0.00084092625 -13.745127 0 1898900 -13.745127 -13.745127 -0.00012304108 1.4523429e-06 -0.00025228066 -0.00011829493 -13.745127 0 1899000 -13.745127 -13.745127 0.00019693436 8.1409496e-05 0.00028529102 0.00022410257 -13.745127 0 1899074 -13.745127 -13.745127 -6.1961397e-07 -8.8759429e-07 -2.8884012e-07 -6.824075e-07 -13.745127 0 Loop time of 16.3414 on 1 procs for 1077 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7447173265 -13.7451272499 -13.7451272499 Force two-norm initial, final = 0.0892584 8.20327e-09 Force max component initial, final = 0.0875584 2.88082e-09 Final line search alpha, max atom move = 0.5 1.44041e-09 Iterations, force evaluations = 1077 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.972 | 15.972 | 15.972 | 0.0 | 97.74 Neigh | 0.037491 | 0.037491 | 0.037491 | 0.0 | 0.23 Comm | 0.090438 | 0.090438 | 0.090438 | 0.0 | 0.55 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.00 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.01 Other | | 0.24 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136719 ave 136719 max 136719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136719 Ave neighs/atom = 1178.61 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 : 1899074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899074 -13.751103 -13.751103 -10.083075 1.5940978 -0.064114939 -31.779208 -13.751103 0 1899100 -13.751621 -13.751621 -0.45136316 -0.51099839 -0.39582686 -0.44726425 -13.751621 0 1899200 -13.751675 -13.751675 0.020108741 0.13508949 -0.11339584 0.038632572 -13.751675 0 1899300 -13.751682 -13.751682 -0.21721058 -0.15865794 -0.13890353 -0.35407027 -13.751682 0 1899400 -13.751682 -13.751682 -0.069034749 -0.06911427 -0.062799283 -0.075190695 -13.751682 0 1899500 -13.751684 -13.751684 0.065160012 -0.0022934876 0.16353144 0.034242088 -13.751684 0 1899600 -13.751684 -13.751684 0.033336655 0.080913447 -0.042775129 0.061871648 -13.751684 0 1899700 -13.751684 -13.751684 0.057685489 0.072179386 0.016178722 0.084698359 -13.751684 0 1899800 -13.751685 -13.751685 0.00034728669 0.012422356 0.0092029478 -0.020583443 -13.751685 0 1899900 -13.751685 -13.751685 0.0090142553 0.0095516231 0.007642748 0.0098483948 -13.751685 0 1900000 -13.751685 -13.751685 -0.00074861934 -0.0021388238 -0.0016220864 0.0015150522 -13.751685 0 1900100 -13.751685 -13.751685 -0.00023377293 -0.00012007123 0.00051141165 -0.0010926592 -13.751685 0 1900200 -13.751685 -13.751685 0.00031204209 0.00037165005 0.0002842544 0.00028022184 -13.751685 0 1900300 -13.751685 -13.751685 0.00015305681 0.00010389421 0.00015553205 0.00019974417 -13.751685 0 1900400 -13.751685 -13.751685 9.0125378e-05 7.8437566e-05 6.194575e-05 0.00012999282 -13.751685 0 1900500 -13.751685 -13.751685 8.9399298e-06 2.9624918e-05 1.9824199e-06 -4.7875484e-06 -13.751685 0 1900600 -13.751685 -13.751685 1.9035912e-06 2.6442402e-06 2.8486178e-07 2.7816718e-06 -13.751685 0 1900700 -13.751685 -13.751685 7.9944277e-07 3.5762645e-07 1.3506461e-06 6.9005577e-07 -13.751685 0 1900800 -13.751685 -13.751685 1.003302e-07 -1.6809203e-07 1.8933185e-07 2.7975079e-07 -13.751685 0 1900900 -13.751685 -13.751685 -4.5131634e-09 -6.6965062e-09 4.3865497e-09 -1.1229534e-08 -13.751685 0 1901000 -13.751685 -13.751685 1.2002382e-09 -1.298581e-09 1.4352824e-09 3.4640132e-09 -13.751685 0 1901100 -13.751685 -13.751685 -6.0600623e-11 -5.3510911e-10 9.689216e-10 -6.1561436e-10 -13.751685 0 1901135 -13.751685 -13.751685 -3.865287e-11 -5.8601032e-11 -3.7037797e-11 -2.031978e-11 -13.751685 0 Loop time of 31.2392 on 1 procs for 2061 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7511033416 -13.7516846387 -13.7516846387 Force two-norm initial, final = 0.105096 3.96804e-13 Force max component initial, final = 0.103148 1.90111e-13 Final line search alpha, max atom move = 1 1.90111e-13 Iterations, force evaluations = 2061 4118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.561 | 30.561 | 30.561 | 0.0 | 97.83 Neigh | 0.044886 | 0.044886 | 0.044886 | 0.0 | 0.14 Comm | 0.17117 | 0.17117 | 0.17117 | 0.0 | 0.55 Output | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.00 Modify | 0.0017831 | 0.0017831 | 0.0017831 | 0.0 | 0.01 Other | | 0.4594 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136795 ave 136795 max 136795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136795 Ave neighs/atom = 1179.27 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 : 1901135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901135 -13.758687 -13.758687 -11.663636 1.3606696 0.0008131032 -36.352391 -13.758687 0 1901200 -13.759444 -13.759444 0.1369972 0.61216601 0.13778306 -0.33895747 -13.759444 0 1901300 -13.759458 -13.759458 -0.25894246 0.12238775 -0.43749456 -0.46172058 -13.759458 0 1901400 -13.759461 -13.759461 -0.33330104 -0.30660913 -0.26171723 -0.43157677 -13.759461 0 1901500 -13.759464 -13.759464 0.040900511 0.071178495 0.051218175 0.00030486322 -13.759464 0 1901600 -13.759466 -13.759466 0.024588483 -0.02734033 -0.015905612 0.11701139 -13.759466 0 1901700 -13.759466 -13.759466 0.010493151 0.010578451 0.02144715 -0.00054614711 -13.759466 0 1901800 -13.759466 -13.759466 -0.021461342 -0.01962836 -0.044357738 -0.00039792799 -13.759466 0 1901900 -13.759466 -13.759466 -0.0019442547 -0.0057066194 -0.0063453854 0.0062192406 -13.759466 0 1902000 -13.759466 -13.759466 -0.00035675839 -0.0012264244 -0.0012204538 0.0013766031 -13.759466 0 1902100 -13.759466 -13.759466 -0.00042219296 -0.00082722821 -0.00090560755 0.00046625687 -13.759466 0 1902197 -13.759466 -13.759466 -9.25858e-08 -1.2184717e-05 -3.8720796e-05 5.0627756e-05 -13.759466 0 Loop time of 16.1725 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7586866581 -13.759466008 -13.759466008 Force two-norm initial, final = 0.120148 3.92442e-07 Force max component initial, final = 0.117939 1.64254e-07 Final line search alpha, max atom move = 0.5 8.21269e-08 Iterations, force evaluations = 1062 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.769 | 15.769 | 15.769 | 0.0 | 97.51 Neigh | 0.07486 | 0.07486 | 0.07486 | 0.0 | 0.46 Comm | 0.090967 | 0.090967 | 0.090967 | 0.0 | 0.56 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.00 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.01 Other | | 0.2364 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136923 ave 136923 max 136923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136923 Ave neighs/atom = 1180.37 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 : 1902197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902197 -13.767492 -13.767492 -13.182825 0.8106979 0.20797899 -40.567151 -13.767492 0 1902200 -13.767558 -13.767558 3.6158091 -7.3695087 -5.6788892 23.895825 -13.767558 0 1902300 -13.768484 -13.768484 0.16441514 0.37656153 0.67186948 -0.55518559 -13.768484 0 1902400 -13.768488 -13.768488 0.014175216 0.0061790242 -0.076323462 0.11267009 -13.768488 0 1902500 -13.768488 -13.768488 -0.065489958 -0.044187638 -0.078493289 -0.073788947 -13.768488 0 1902600 -13.768488 -13.768488 0.0054796237 0.021168961 0.016297527 -0.021027617 -13.768488 0 1902700 -13.768488 -13.768488 0.05222146 0.045566478 0.047297639 0.063800264 -13.768488 0 1902800 -13.768488 -13.768488 8.2946591e-05 -5.8633694e-05 -1.6871174e-05 0.00032434464 -13.768488 0 1902900 -13.768488 -13.768488 3.8956693e-05 1.0941563e-05 1.0974665e-05 9.495385e-05 -13.768488 0 1902901 -13.768488 -13.768488 3.8956693e-05 1.0941563e-05 1.0974665e-05 9.495385e-05 -13.768488 0 Loop time of 10.7467 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7674923168 -13.7684880798 -13.7684880798 Force two-norm initial, final = 0.13401 6.1854e-07 Force max component initial, final = 0.131545 3.07909e-07 Final line search alpha, max atom move = 0.5 1.53954e-07 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.48 | 10.48 | 10.48 | 0.0 | 97.52 Neigh | 0.048408 | 0.048408 | 0.048408 | 0.0 | 0.45 Comm | 0.060313 | 0.060313 | 0.060313 | 0.0 | 0.56 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.01 Other | | 0.1567 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136975 ave 136975 max 136975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136975 Ave neighs/atom = 1180.82 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 : 1902901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902901 -13.777482 -13.777482 -14.565356 -0.10635456 0.53472158 -44.124434 -13.777482 0 1903000 -13.778659 -13.778659 -0.26219292 0.26413506 -0.50005578 -0.55065804 -13.778659 0 1903100 -13.778677 -13.778677 0.63268645 1.0338649 0.56185059 0.30234389 -13.778677 0 1903200 -13.778682 -13.778682 -0.24709101 -0.1461374 -0.76818692 0.17305129 -13.778682 0 1903300 -13.77869 -13.77869 0.074197213 0.058992703 0.21380294 -0.050204006 -13.77869 0 1903400 -13.77869 -13.77869 0.013635372 0.079777168 -0.057563196 0.018692143 -13.77869 0 1903500 -13.77869 -13.77869 0.019032883 0.057132002 0.012692197 -0.012725551 -13.77869 0 1903600 -13.77869 -13.77869 0.012728246 0.028763026 -0.0001319289 0.0095536403 -13.77869 0 1903700 -13.77869 -13.77869 0.00012036319 -0.00011967352 0.0003323844 0.00014837869 -13.77869 0 1903800 -13.77869 -13.77869 9.3736228e-07 5.4648417e-06 -1.4795008e-06 -1.1732541e-06 -13.77869 0 1903900 -13.77869 -13.77869 1.1712917e-08 -1.1678974e-07 2.5885831e-08 1.2604266e-07 -13.77869 0 1903974 -13.77869 -13.77869 3.121235e-09 -4.1961241e-09 1.505866e-08 -1.4988307e-09 -13.77869 0 Loop time of 16.3828 on 1 procs for 1073 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7774815145 -13.7786902929 -13.7786902929 Force two-norm initial, final = 0.14574 1.34061e-10 Force max component initial, final = 0.142999 4.87754e-11 Final line search alpha, max atom move = 0.5 2.43877e-11 Iterations, force evaluations = 1073 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.961 | 15.961 | 15.961 | 0.0 | 97.42 Neigh | 0.089308 | 0.089308 | 0.089308 | 0.0 | 0.55 Comm | 0.09284 | 0.09284 | 0.09284 | 0.0 | 0.57 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.01 Other | | 0.2388 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137110 ave 137110 max 137110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137110 Ave neighs/atom = 1181.98 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 : 1903974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903974 -13.788482 -13.788482 -15.641732 -1.4662347 1.075134 -46.534094 -13.788482 0 1904000 -13.789714 -13.789714 -2.0877801 -2.6946083 -1.8962319 -1.6725002 -13.789714 0 1904100 -13.789859 -13.789859 0.026717927 -0.0017843842 0.040595331 0.041342834 -13.789859 0 1904200 -13.789861 -13.789861 -0.019508141 0.01494109 0.020027893 -0.093493405 -13.789861 0 1904300 -13.789861 -13.789861 0.026020572 0.069515173 0.06866874 -0.060122198 -13.789861 0 1904400 -13.789861 -13.789861 -0.0048201845 -0.0078940711 0.0032963913 -0.0098628739 -13.789861 0 1904500 -13.789861 -13.789861 -1.3961877e-05 -9.2161234e-06 -2.3302521e-05 -9.3669884e-06 -13.789861 0 1904600 -13.789861 -13.789861 -9.0703209e-08 -1.3878175e-07 5.1479739e-08 -1.8480762e-07 -13.789861 0 1904680 -13.789861 -13.789861 6.8435544e-10 1.1136318e-09 4.310791e-10 5.0835544e-10 -13.789861 0 Loop time of 10.7874 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7884820775 -13.7898614256 -13.7898614256 Force two-norm initial, final = 0.153802 1.40119e-10 Force max component initial, final = 0.150715 3.46071e-11 Final line search alpha, max atom move = 0.5 1.73035e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.481 | 10.481 | 10.481 | 0.0 | 97.16 Neigh | 0.088556 | 0.088556 | 0.088556 | 0.0 | 0.82 Comm | 0.061562 | 0.061562 | 0.061562 | 0.0 | 0.57 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.01 Other | | 0.1559 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137222 ave 137222 max 137222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137222 Ave neighs/atom = 1182.95 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 : 1904680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904680 -13.800094 -13.800094 -16.183387 -3.3671619 1.9401774 -47.123177 -13.800094 0 1904700 -13.801317 -13.801317 0.19003005 0.85777032 -0.94863197 0.6609518 -13.801317 0 1904800 -13.801535 -13.801535 0.034754742 0.049209647 0.062003996 -0.0069494159 -13.801535 0 1904900 -13.801537 -13.801537 -0.0042262411 0.015433678 -0.049754614 0.021642213 -13.801537 0 1905000 -13.801537 -13.801537 0.010382487 0.076491376 0.051892467 -0.097236382 -13.801537 0 1905100 -13.801537 -13.801537 0.017154134 0.0044235136 0.019331627 0.027707263 -13.801537 0 1905200 -13.801537 -13.801537 0.00032669157 0.0007853746 0.0007318032 -0.0005371031 -13.801537 0 1905300 -13.801537 -13.801537 0.00019616148 -0.0004952372 0.00096811415 0.00011560748 -13.801537 0 1905396 -13.801537 -13.801537 2.1294155e-07 4.0003108e-07 -3.1231129e-07 5.5110486e-07 -13.801537 0 Loop time of 10.9682 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8000942912 -13.8015373368 -13.8015373368 Force two-norm initial, final = 0.15614 2.96461e-08 Force max component initial, final = 0.152526 5.4767e-09 Final line search alpha, max atom move = 0.5 2.73835e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.636 | 10.636 | 10.636 | 0.0 | 96.97 Neigh | 0.11008 | 0.11008 | 0.11008 | 0.0 | 1.00 Comm | 0.063254 | 0.063254 | 0.063254 | 0.0 | 0.58 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.01 Other | | 0.158 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137310 ave 137310 max 137310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137310 Ave neighs/atom = 1183.71 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 : 1905396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905396 -13.811574 -13.811574 -15.601012 -5.5887675 3.3672444 -44.581512 -13.811574 0 1905400 -13.812115 -13.812115 -19.446853 19.49937 -5.2162219 -72.623708 -13.812115 0 1905500 -13.812887 -13.812887 1.8336894 2.2868077 1.3122676 1.9019928 -13.812887 0 1905600 -13.812891 -13.812891 0.063426733 0.068679934 -0.018212536 0.1398128 -13.812891 0 1905700 -13.812891 -13.812891 0.034985231 0.039479813 -0.0042973107 0.06977319 -13.812891 0 1905800 -13.812891 -13.812891 0.0086978392 0.00051585815 0.0088473883 0.016730271 -13.812891 0 1905900 -13.812891 -13.812891 0.001097368 -0.0013215105 0.00082507972 0.0037885349 -13.812891 0 1905961 -13.812891 -13.812891 -0.00014960918 0.0010260854 0.00025519543 -0.0017301084 -13.812891 0 Loop time of 8.67437 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 = -13.8115742805 -13.812891435 -13.812891435 Force two-norm initial, final = 0.14877 6.64496e-06 Force max component initial, final = 0.144208 5.59705e-06 Final line search alpha, max atom move = 1 5.59705e-06 Iterations, force evaluations = 565 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4089 | 8.4089 | 8.4089 | 0.0 | 96.94 Neigh | 0.089956 | 0.089956 | 0.089956 | 0.0 | 1.04 Comm | 0.050119 | 0.050119 | 0.050119 | 0.0 | 0.58 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.01 Other | | 0.1248 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137622 ave 137622 max 137622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137622 Ave neighs/atom = 1186.4 Neighbor list builds = 49 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1905961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905961 -13.821753 -13.821753 -13.621846 -8.0113719 5.2999474 -38.154113 -13.821753 0 1906000 -13.822649 -13.822649 3.7053031 7.5114809 -0.54925257 4.1536811 -13.822649 0 1906100 -13.822722 -13.822722 0.051981783 -0.20607081 0.49157397 -0.12955781 -13.822722 0 1906200 -13.822723 -13.822723 0.022936157 -0.0004206377 0.027695259 0.041533849 -13.822723 0 1906300 -13.822723 -13.822723 0.004076562 0.0067591333 0.00028692051 0.0051836322 -13.822723 0 1906400 -13.822723 -13.822723 -0.00072973363 0.0011541521 -0.005440609 0.0020972559 -13.822723 0 1906500 -13.822723 -13.822723 -0.0011765084 -0.0016655026 -0.0010241628 -0.00083985985 -13.822723 0 1906600 -13.822723 -13.822723 -0.00049036634 -0.00071875871 -0.00028427751 -0.0004680628 -13.822723 0 1906667 -13.822723 -13.822723 -4.9013684e-07 2.113153e-05 -4.4321392e-05 2.1719452e-05 -13.822723 0 Loop time of 10.8424 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8217534899 -13.8227234986 -13.8227234986 Force two-norm initial, final = 0.129817 5.44853e-07 Force max component initial, final = 0.123346 1.432e-07 Final line search alpha, max atom move = 0.5 7.16002e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.542 | 10.542 | 10.542 | 0.0 | 97.23 Neigh | 0.081299 | 0.081299 | 0.081299 | 0.0 | 0.75 Comm | 0.061548 | 0.061548 | 0.061548 | 0.0 | 0.57 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.01 Other | | 0.1571 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137702 ave 137702 max 137702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137702 Ave neighs/atom = 1187.09 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 : 1906667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906667 -13.829232 -13.829232 -9.9177789 -10.259555 7.7073987 -27.20118 -13.829232 0 1906700 -13.829686 -13.829686 0.21986684 0.2097802 0.2560011 0.19381921 -13.829686 0 1906800 -13.829724 -13.829724 0.01689839 0.3169885 -0.013756994 -0.25253634 -13.829724 0 1906900 -13.829724 -13.829724 -0.069311977 -0.13003749 -0.019066781 -0.058831661 -13.829724 0 1907000 -13.829724 -13.829724 0.098246084 0.047147285 0.14045723 0.10713374 -13.829724 0 1907100 -13.829724 -13.829724 -0.02888553 -0.039328345 -0.060319538 0.012991293 -13.829724 0 1907200 -13.829724 -13.829724 0.011214799 0.016139093 0.02461244 -0.0071071375 -13.829724 0 1907300 -13.829724 -13.829724 -0.00038666771 -0.00058146964 -0.00087033765 0.00029180414 -13.829724 0 1907400 -13.829724 -13.829724 -2.1203128e-06 -1.8272529e-06 -1.8042506e-06 -2.7294349e-06 -13.829724 0 1907413 -13.829724 -13.829724 -5.295912e-07 -1.0554218e-07 -1.4561337e-07 -1.3376181e-06 -13.829724 0 Loop time of 11.405 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.8292319907 -13.8297242514 -13.8297242514 Force two-norm initial, final = 0.098988 1.08142e-08 Force max component initial, final = 0.0878958 4.32272e-09 Final line search alpha, max atom move = 0.5 2.16136e-09 Iterations, force evaluations = 746 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.133 | 11.133 | 11.133 | 0.0 | 97.61 Neigh | 0.042674 | 0.042674 | 0.042674 | 0.0 | 0.37 Comm | 0.062762 | 0.062762 | 0.062762 | 0.0 | 0.55 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.01 Other | | 0.1659 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137737 ave 137737 max 137737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137737 Ave neighs/atom = 1187.39 Neighbor list builds = 23 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 : 1907413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907413 -13.832925 -13.832925 -4.8514545 -11.633128 10.169274 -13.090509 -13.832925 0 1907500 -13.833042 -13.833042 -0.030012887 -0.0157611 0.025016907 -0.099294468 -13.833042 0 1907600 -13.833043 -13.833043 0.02132637 0.030999674 -0.047934229 0.080913666 -13.833043 0 1907700 -13.833043 -13.833043 0.022100197 0.035612009 0.044402435 -0.013713853 -13.833043 0 1907800 -13.833043 -13.833043 -0.0011026389 -0.0016145339 -0.00087505072 -0.00081833189 -13.833043 0 1907900 -13.833043 -13.833043 0.0042042457 0.0069409105 0.0023350727 0.003336754 -13.833043 0 1908000 -13.833043 -13.833043 0.0015863527 0.0026965232 8.9880909e-05 0.001972654 -13.833043 0 1908100 -13.833043 -13.833043 8.7764572e-05 0.00023477272 -0.00010791596 0.00013643696 -13.833043 0 1908131 -13.833043 -13.833043 -4.0416388e-06 -1.8190371e-06 -4.8125959e-06 -5.4932834e-06 -13.833043 0 Loop time of 10.9779 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8329246723 -13.8330430649 -13.8330430649 Force two-norm initial, final = 0.0660525 1.00681e-07 Force max component initial, final = 0.0422861 2.32999e-08 Final line search alpha, max atom move = 0.5 1.16499e-08 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.723 | 10.723 | 10.723 | 0.0 | 97.68 Neigh | 0.034258 | 0.034258 | 0.034258 | 0.0 | 0.31 Comm | 0.059914 | 0.059914 | 0.059914 | 0.0 | 0.55 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.01 Other | | 0.1595 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137889 ave 137889 max 137889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137889 Ave neighs/atom = 1188.7 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 : 1908131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908131 -13.832763 -13.832763 0.42209453 -11.850838 11.966408 1.150713 -13.832763 0 1908200 -13.832774 -13.832774 0.0029322425 0.0011960966 0.018943339 -0.011342708 -13.832774 0 1908300 -13.832774 -13.832774 0.00052644581 -5.2356707e-05 0.0015568288 7.4865312e-05 -13.832774 0 1908396 -13.832774 -13.832774 6.9166572e-07 -3.3261778e-06 3.3094613e-06 2.0917137e-06 -13.832774 0 Loop time of 4.067 on 1 procs for 265 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8327625593 -13.8327738041 -13.8327738041 Force two-norm initial, final = 0.0545278 1.67007e-08 Force max component initial, final = 0.0386493 1.0746e-08 Final line search alpha, max atom move = 1 1.0746e-08 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.986 | 3.986 | 3.986 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021481 | 0.021481 | 0.021481 | 0.0 | 0.53 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Other | | 0.05917 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137873 ave 137873 max 137873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137873 Ave neighs/atom = 1188.56 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1908396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908396 -13.833388 -13.833388 -0.92895797 -0.16469771 -0.12473484 -2.4974414 -13.833388 0 1908400 -13.83339 -13.83339 -2.3934605 -3.1095308 -3.8229646 -0.24788604 -13.83339 0 1908500 -13.833392 -13.833392 0.015084347 0.041482083 0.067347666 -0.063576707 -13.833392 0 1908600 -13.833392 -13.833392 0.013286627 0.020941379 0.027561523 -0.0086430208 -13.833392 0 1908700 -13.833392 -13.833392 0.007586787 0.0094050094 0.010547498 0.0028078535 -13.833392 0 1908800 -13.833392 -13.833392 0.0014364743 -0.0030681963 -0.0031525333 0.010530153 -13.833392 0 1908900 -13.833392 -13.833392 0.0035185173 0.0032652498 0.0033015024 0.0039887997 -13.833392 0 1909000 -13.833392 -13.833392 0.0001767062 0.00032048376 0.00031651996 -0.00010688513 -13.833392 0 1909100 -13.833392 -13.833392 4.0149533e-07 0.00011947945 -0.00011621796 -2.0570121e-06 -13.833392 0 1909124 -13.833392 -13.833392 2.6187974e-05 3.8890739e-05 -1.7631931e-05 5.7305115e-05 -13.833392 0 Loop time of 11.0904 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.8333880212 -13.8333919317 -13.8333919317 Force two-norm initial, final = 0.00828137 3.79173e-07 Force max component initial, final = 0.00806636 1.85089e-07 Final line search alpha, max atom move = 0.5 9.25444e-08 Iterations, force evaluations = 728 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.865 | 10.865 | 10.865 | 0.0 | 97.97 Neigh | 0.0037808 | 0.0037808 | 0.0037808 | 0.0 | 0.03 Comm | 0.059046 | 0.059046 | 0.059046 | 0.0 | 0.53 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.01 Other | | 0.1619 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137926 ave 137926 max 137926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137926 Ave neighs/atom = 1189.02 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1909124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909124 -13.830489 -13.830489 4.4088062 -11.177439 12.730712 11.673146 -13.830489 0 1909200 -13.830579 -13.830579 -0.051312031 -0.052361783 -0.051258797 -0.050315512 -13.830579 0 1909300 -13.83058 -13.83058 -0.0042358831 0.011371294 0.0030026173 -0.027081561 -13.83058 0 1909400 -13.83058 -13.83058 0.014050386 0.011334207 0.032762767 -0.0019458153 -13.83058 0 1909500 -13.83058 -13.83058 -4.0380683e-05 -3.8936213e-05 -3.7119459e-05 -4.5086377e-05 -13.83058 0 1909600 -13.83058 -13.83058 -3.4524486e-05 -4.1196364e-05 -3.2912052e-05 -2.9465042e-05 -13.83058 0 1909700 -13.83058 -13.83058 -3.0415476e-05 7.7880472e-06 2.0760012e-05 -0.00011979449 -13.83058 0 1909800 -13.83058 -13.83058 5.6858939e-06 1.1603791e-05 7.4809242e-06 -2.0270333e-06 -13.83058 0 1909830 -13.83058 -13.83058 -2.1698368e-09 2.82794e-08 -2.5971417e-08 -8.8174934e-09 -13.83058 0 Loop time of 10.7857 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8304890772 -13.830579709 -13.830579709 Force two-norm initial, final = 0.0669515 5.7129e-09 Force max component initial, final = 0.0411172 1.16389e-09 Final line search alpha, max atom move = 0.5 5.81947e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.547 | 10.547 | 10.547 | 0.0 | 97.79 Neigh | 0.022196 | 0.022196 | 0.022196 | 0.0 | 0.21 Comm | 0.058317 | 0.058317 | 0.058317 | 0.0 | 0.54 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.00 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.01 Other | | 0.1571 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137742 ave 137742 max 137742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137742 Ave neighs/atom = 1187.43 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 : 1909830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909830 -13.826103 -13.826103 6.8721579 -9.5900571 12.157054 18.049477 -13.826103 0 1909900 -13.826296 -13.826296 0.49753312 -0.30198346 2.6235258 -0.82894295 -13.826296 0 1910000 -13.826299 -13.826299 0.0040069317 0.013502045 -0.037891713 0.036410463 -13.826299 0 1910100 -13.826299 -13.826299 0.013937416 -0.036420125 0.038252441 0.039979932 -13.826299 0 1910200 -13.826299 -13.826299 -0.057101868 0.04978177 -0.03146071 -0.18962666 -13.826299 0 1910300 -13.826299 -13.826299 -0.0067728666 -0.0061227177 -0.012789078 -0.0014068044 -13.826299 0 1910400 -13.826299 -13.826299 -0.000136541 -0.00047964233 -0.00035138992 0.00042140924 -13.826299 0 1910500 -13.826299 -13.826299 0.00075904969 0.00050362762 0.00067750867 0.0010960128 -13.826299 0 1910546 -13.826299 -13.826299 -1.2891265e-06 -2.3899693e-06 1.7147361e-07 -1.6488838e-06 -13.826299 0 Loop time of 10.9071 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.826103461 -13.8262993295 -13.8262993295 Force two-norm initial, final = 0.0778509 5.45303e-08 Force max component initial, final = 0.0583028 9.03201e-09 Final line search alpha, max atom move = 0.5 4.51601e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.656 | 10.656 | 10.656 | 0.0 | 97.70 Neigh | 0.033192 | 0.033192 | 0.033192 | 0.0 | 0.30 Comm | 0.058977 | 0.058977 | 0.058977 | 0.0 | 0.54 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.01 Other | | 0.1576 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137614 ave 137614 max 137614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137614 Ave neighs/atom = 1186.33 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 : 1910546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910546 -13.821383 -13.821383 7.6023742 -7.8889895 10.688034 20.008078 -13.821383 0 1910600 -13.821608 -13.821608 0.018578172 -0.075199821 0.033310566 0.09762377 -13.821608 0 1910700 -13.821615 -13.821615 -0.011774629 -0.00092301264 -0.041974346 0.0075734727 -13.821615 0 1910800 -13.821615 -13.821615 -0.030341108 -0.0030354912 -0.018690745 -0.069297087 -13.821615 0 1910900 -13.821615 -13.821615 -4.3160666e-05 3.5422661e-05 7.2831337e-05 -0.000237736 -13.821615 0 1911000 -13.821615 -13.821615 0.00072252511 0.0011438859 -0.0031588567 0.0041825461 -13.821615 0 1911100 -13.821615 -13.821615 -3.4569553e-05 -4.1976814e-05 0.00028244881 -0.00034418065 -13.821615 0 1911200 -13.821615 -13.821615 7.3367019e-08 -1.4398717e-06 7.2173624e-07 9.3823653e-07 -13.821615 0 1911252 -13.821615 -13.821615 -5.7586081e-09 1.1154305e-09 -9.5581328e-09 -8.8331221e-09 -13.821615 0 Loop time of 10.7822 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8213826271 -13.8216146885 -13.8216146885 Force two-norm initial, final = 0.0788292 4.89498e-09 Force max component initial, final = 0.0646421 8.86795e-10 Final line search alpha, max atom move = 0.5 4.43397e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.526 | 10.526 | 10.526 | 0.0 | 97.62 Neigh | 0.040556 | 0.040556 | 0.040556 | 0.0 | 0.38 Comm | 0.058526 | 0.058526 | 0.058526 | 0.0 | 0.54 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.01 Other | | 0.1563 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137503 ave 137503 max 137503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137503 Ave neighs/atom = 1185.37 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 : 1911252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911252 -13.817067 -13.817067 7.1346289 -6.1238016 8.74014 18.787548 -13.817067 0 1911300 -13.817257 -13.817257 1.1530366 1.5223028 0.39799082 1.538816 -13.817257 0 1911400 -13.817266 -13.817266 -0.041168116 -0.02122063 -0.09032168 -0.011962039 -13.817266 0 1911500 -13.817266 -13.817266 0.0058169864 -0.0088150585 0.0019605085 0.024305509 -13.817266 0 1911600 -13.817266 -13.817266 -0.010302128 -0.073667821 0.018031797 0.024729641 -13.817266 0 1911700 -13.817266 -13.817266 -0.0014755457 -0.00096282683 0.0014674766 -0.004931287 -13.817266 0 1911800 -13.817266 -13.817266 -9.8689804e-05 -0.0001079148 -0.00011203555 -7.6119056e-05 -13.817266 0 1911900 -13.817266 -13.817266 -3.8243434e-06 -1.069049e-05 -4.2916076e-06 3.5090677e-06 -13.817266 0 1911958 -13.817266 -13.817266 -1.812619e-09 2.2283638e-08 -1.1860896e-08 -1.5860599e-08 -13.817266 0 Loop time of 10.7647 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.817066557 -13.8172664788 -13.8172664788 Force two-norm initial, final = 0.0710052 1.72708e-09 Force max component initial, final = 0.0607122 3.71056e-10 Final line search alpha, max atom move = 0.5 1.85528e-10 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.517 | 10.517 | 10.517 | 0.0 | 97.69 Neigh | 0.0331 | 0.0331 | 0.0331 | 0.0 | 0.31 Comm | 0.058226 | 0.058226 | 0.058226 | 0.0 | 0.54 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.01 Other | | 0.156 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137455 ave 137455 max 137455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137455 Ave neighs/atom = 1184.96 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 : 1911958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911958 -13.813572 -13.813572 5.8494051 -4.3960406 6.5999929 15.344263 -13.813572 0 1912000 -13.8137 -13.8137 -0.040977053 -0.053736926 -0.10845008 0.039255842 -13.8137 0 1912100 -13.813706 -13.813706 0.15765313 0.16844494 0.16707974 0.1374347 -13.813706 0 1912200 -13.813706 -13.813706 -0.004969359 0.0024091615 0.0082604723 -0.025577711 -13.813706 0 1912300 -13.813706 -13.813706 -0.020135501 -0.0268812 -0.0099881309 -0.023537171 -13.813706 0 1912400 -13.813706 -13.813706 -0.0057039588 -0.0072096926 -0.0042340381 -0.0056681457 -13.813706 0 1912500 -13.813706 -13.813706 0.0013220063 0.0026059588 -2.8584272e-05 0.0013886443 -13.813706 0 1912600 -13.813706 -13.813706 0.0011726456 0.0011483797 -0.0015200354 0.0038895924 -13.813706 0 1912700 -13.813706 -13.813706 0.00016544055 0.00027673875 9.5735082e-05 0.00012384782 -13.813706 0 1912774 -13.813706 -13.813706 -0.00012303178 -0.00011599078 -0.00012673344 -0.00012637112 -13.813706 0 Loop time of 12.5131 on 1 procs for 816 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8135724301 -13.8137063194 -13.8137063194 Force two-norm initial, final = 0.0568086 7.02708e-07 Force max component initial, final = 0.0495957 4.09683e-07 Final line search alpha, max atom move = 1 4.09683e-07 Iterations, force evaluations = 816 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.23 | 12.23 | 12.23 | 0.0 | 97.74 Neigh | 0.0305 | 0.0305 | 0.0305 | 0.0 | 0.24 Comm | 0.068713 | 0.068713 | 0.068713 | 0.0 | 0.55 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.01 Other | | 0.183 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137295 ave 137295 max 137295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137295 Ave neighs/atom = 1183.58 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 : 1912774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912774 -13.811118 -13.811118 4.1394197 -2.9037209 4.4628225 10.859158 -13.811118 0 1912800 -13.811181 -13.811181 -0.18749514 -0.012962404 -0.26135612 -0.28816689 -13.811181 0 1912900 -13.811184 -13.811184 -0.35884728 -0.48967932 -0.22971603 -0.35714648 -13.811184 0 1913000 -13.811185 -13.811185 0.048120282 0.29318292 -0.11206319 -0.036758885 -13.811185 0 1913100 -13.811185 -13.811185 0.026611537 0.010652128 0.04840431 0.020778173 -13.811185 0 1913200 -13.811186 -13.811186 0.0032254191 0.00074444841 0.0066818997 0.0022499091 -13.811186 0 1913300 -13.811186 -13.811186 -0.0020604376 -0.0019856506 -0.0022382423 -0.0019574198 -13.811186 0 1913400 -13.811186 -13.811186 5.1649309e-05 3.1146478e-05 -8.5361679e-05 0.00020916313 -13.811186 0 1913485 -13.811186 -13.811186 1.1219199e-07 -3.4062943e-06 4.0463009e-06 -3.0343065e-07 -13.811186 0 Loop time of 10.8204 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8111183276 -13.8111855137 -13.8111855137 Force two-norm initial, final = 0.0397901 2.5887e-08 Force max component initial, final = 0.0351052 1.30821e-08 Final line search alpha, max atom move = 0.5 6.54107e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.584 | 10.584 | 10.584 | 0.0 | 97.81 Neigh | 0.018686 | 0.018686 | 0.018686 | 0.0 | 0.17 Comm | 0.058503 | 0.058503 | 0.058503 | 0.0 | 0.54 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.00 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.01 Other | | 0.1589 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137327 ave 137327 max 137327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137327 Ave neighs/atom = 1183.85 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 : 1913485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913485 -13.809812 -13.809812 2.1986691 -1.4989309 2.3203115 5.7746268 -13.809812 0 1913500 -13.809828 -13.809828 0.12700774 -0.50474447 -0.072689902 0.95845758 -13.809828 0 1913600 -13.809831 -13.809831 1.7351248e-06 0.0017492599 0.0010522939 -0.0027963484 -13.809831 0 1913700 -13.809831 -13.809831 -0.0003258796 -0.00031137671 -0.00050952229 -0.0001567398 -13.809831 0 1913800 -13.809831 -13.809831 -2.4964164e-07 -3.083961e-05 -4.6129495e-06 3.4703635e-05 -13.809831 0 1913840 -13.809831 -13.809831 5.1002844e-09 1.7931209e-08 3.0835475e-08 -3.3465831e-08 -13.809831 0 Loop time of 5.41766 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8098121399 -13.8098314617 -13.8098314617 Force two-norm initial, final = 0.0210675 3.42476e-08 Force max component initial, final = 0.0186704 5.9657e-09 Final line search alpha, max atom move = 0.5 2.98285e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.301 | 5.301 | 5.301 | 0.0 | 97.85 Neigh | 0.007503 | 0.007503 | 0.007503 | 0.0 | 0.14 Comm | 0.029416 | 0.029416 | 0.029416 | 0.0 | 0.54 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.01 Other | | 0.07933 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137359 ave 137359 max 137359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137359 Ave neighs/atom = 1184.13 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1913840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913840 -13.809697 -13.809697 0.19563208 -0.17995087 0.22078681 0.54606032 -13.809697 0 1913900 -13.809697 -13.809697 -0.015144932 -0.032520344 -0.021493311 0.0085788583 -13.809697 0 1914000 -13.809697 -13.809697 0.0039823056 -0.011307672 -0.00040422159 0.023658811 -13.809697 0 1914100 -13.809697 -13.809697 0.0041266478 -0.001489252 0.0057099885 0.0081592071 -13.809697 0 1914200 -13.809697 -13.809697 0.00041207904 -0.00057664263 -0.00035044689 0.0021633266 -13.809697 0 1914300 -13.809697 -13.809697 0.00061256333 -0.00010058572 5.9180211e-05 0.0018790955 -13.809697 0 1914400 -13.809697 -13.809697 4.1525051e-06 1.9624754e-06 2.4745813e-06 8.0204585e-06 -13.809697 0 1914500 -13.809697 -13.809697 5.0010521e-08 -6.7643681e-08 -4.0814863e-08 2.5849011e-07 -13.809697 0 1914545 -13.809697 -13.809697 -9.3273531e-11 -1.5115939e-09 1.6697002e-09 -4.3792688e-10 -13.809697 0 Loop time of 10.7307 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8096973103 -13.8096974992 -13.8096974992 Force two-norm initial, final = 0.00202972 1.35961e-10 Force max component initial, final = 0.00176564 2.22954e-11 Final line search alpha, max atom move = 0.5 1.11477e-11 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.516 | 10.516 | 10.516 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05717 | 0.05717 | 0.05717 | 0.0 | 0.53 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.01 Other | | 0.1571 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137397 ave 137397 max 137397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137397 Ave neighs/atom = 1184.46 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1914545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914545 -13.810778 -13.810778 -1.6706614 1.2255942 -1.7393782 -4.4982003 -13.810778 0 1914600 -13.81079 -13.81079 -0.021257652 0.024522137 -0.082184942 -0.0061101515 -13.81079 0 1914700 -13.81079 -13.81079 0.010731997 -0.00059013541 0.03891169 -0.0061255638 -13.81079 0 1914800 -13.81079 -13.81079 0.0039190926 0.0050480678 -0.00066880943 0.0073780193 -13.81079 0 1914900 -13.81079 -13.81079 0.0093089755 0.0090570828 0.0093919988 0.009477845 -13.81079 0 1915000 -13.81079 -13.81079 9.3711744e-05 0.00020077609 -0.00051420445 0.0005945636 -13.81079 0 1915100 -13.81079 -13.81079 -1.5059547e-06 9.2786672e-06 4.1932286e-05 -5.5728818e-05 -13.81079 0 1915200 -13.81079 -13.81079 -1.0713133e-07 -4.5442971e-07 -2.4287895e-07 3.7591467e-07 -13.81079 0 1915255 -13.81079 -13.81079 8.9899752e-10 5.6060439e-10 2.3698703e-09 -2.3348208e-10 -13.81079 0 Loop time of 10.7982 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8107775471 -13.8107897599 -13.8107897599 Force two-norm initial, final = 0.0163811 9.23911e-11 Force max component initial, final = 0.0145446 2.78804e-11 Final line search alpha, max atom move = 0.5 1.39402e-11 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.574 | 10.574 | 10.574 | 0.0 | 97.93 Neigh | 0.0075932 | 0.0075932 | 0.0075932 | 0.0 | 0.07 Comm | 0.057872 | 0.057872 | 0.057872 | 0.0 | 0.54 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.01 Other | | 0.1577 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137365 ave 137365 max 137365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137365 Ave neighs/atom = 1184.18 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1915255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915255 -13.813013 -13.813013 -3.4979051 2.5563342 -3.7202105 -9.3298389 -13.813013 0 1915300 -13.813064 -13.813064 0.40936344 0.065909885 1.0286426 0.13353782 -13.813064 0 1915400 -13.813066 -13.813066 0.022828684 0.035766564 0.023602248 0.009117241 -13.813066 0 1915500 -13.813066 -13.813066 -0.0043242308 -0.0017101114 -0.0023562243 -0.0089063566 -13.813066 0 1915600 -13.813066 -13.813066 -2.1359707e-06 -0.00027838724 -0.0021258044 0.0023977838 -13.813066 0 1915700 -13.813066 -13.813066 -0.00057998401 -0.00067442097 -0.00049243062 -0.00057310046 -13.813066 0 1915800 -13.813066 -13.813066 -0.00010608721 -0.00014796612 -0.00027850382 0.00010820831 -13.813066 0 1915900 -13.813066 -13.813066 1.7047635e-05 -4.1025771e-05 1.4197866e-05 7.7970811e-05 -13.813066 0 1915961 -13.813066 -13.813066 -5.3004814e-07 -1.2297956e-06 -1.77537e-07 -1.8281185e-07 -13.813066 0 Loop time of 10.7566 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8130133889 -13.8130661809 -13.8130661809 Force two-norm initial, final = 0.0341052 2.30578e-07 Force max component initial, final = 0.0301657 5.39223e-08 Final line search alpha, max atom move = 0.5 2.69612e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.527 | 10.527 | 10.527 | 0.0 | 97.86 Neigh | 0.015223 | 0.015223 | 0.015223 | 0.0 | 0.14 Comm | 0.057668 | 0.057668 | 0.057668 | 0.0 | 0.54 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.01 Other | | 0.156 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137317 ave 137317 max 137317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137317 Ave neighs/atom = 1183.77 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 : 1915961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915961 -13.816307 -13.816307 -5.0624265 3.9674938 -5.6551598 -13.499614 -13.816307 0 1916000 -13.816414 -13.816414 -0.38133065 0.11836524 -2.4181995 1.1558423 -13.816414 0 1916100 -13.81642 -13.81642 0.0034595697 -0.0305729 -0.27122254 0.31217415 -13.81642 0 1916200 -13.81642 -13.81642 0.00034746145 0.020279857 0.0032689283 -0.022506401 -13.81642 0 1916300 -13.81642 -13.81642 -0.020374836 -0.040148159 -0.022295187 0.0013188397 -13.81642 0 1916400 -13.81642 -13.81642 0.00063133853 -0.010446897 -0.01449021 0.026831123 -13.81642 0 1916500 -13.81642 -13.81642 0.0053328104 0.0052139746 0.0026476414 0.0081368151 -13.81642 0 1916600 -13.81642 -13.81642 0.00020436335 0.00027443507 0.00037323715 -3.4582165e-05 -13.81642 0 1916670 -13.81642 -13.81642 2.7254621e-08 1.6030521e-06 1.3112512e-06 -2.8325394e-06 -13.81642 0 Loop time of 10.8224 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8163072724 -13.8164203025 -13.8164203025 Force two-norm initial, final = 0.0498852 2.73806e-08 Force max component initial, final = 0.0436427 9.15756e-09 Final line search alpha, max atom move = 0.5 4.57878e-09 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.57 | 10.57 | 10.57 | 0.0 | 97.67 Neigh | 0.035629 | 0.035629 | 0.035629 | 0.0 | 0.33 Comm | 0.05884 | 0.05884 | 0.05884 | 0.0 | 0.54 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.01 Other | | 0.1569 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137349 ave 137349 max 137349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137349 Ave neighs/atom = 1184.04 Neighbor list builds = 19 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 : 1916670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916670 -13.820457 -13.820457 -6.3432657 5.2738765 -7.5368877 -16.766786 -13.820457 0 1916700 -13.820616 -13.820616 -0.13059837 0.18026892 -0.32378416 -0.24827987 -13.820616 0 1916800 -13.820633 -13.820633 -0.1210113 -0.26824852 -0.12806877 0.033283401 -13.820633 0 1916900 -13.820634 -13.820634 0.006547809 0.01587504 -0.011617246 0.015385633 -13.820634 0 1917000 -13.820634 -13.820634 -0.032152799 0.0065120516 -0.062546916 -0.040423533 -13.820634 0 1917100 -13.820634 -13.820634 0.0075100026 0.014683203 0.0022117283 0.005635077 -13.820634 0 1917200 -13.820634 -13.820634 -0.0011427469 -0.0013384157 -0.00076045835 -0.0013293666 -13.820634 0 1917300 -13.820634 -13.820634 2.9320184e-05 5.3194444e-06 4.8289558e-05 3.4351549e-05 -13.820634 0 1917375 -13.820634 -13.820634 6.3110236e-07 -3.462826e-06 1.2046289e-05 -6.6901561e-06 -13.820634 0 Loop time of 10.7824 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8204568875 -13.8206337041 -13.8206337041 Force two-norm initial, final = 0.0628713 5.68417e-08 Force max component initial, final = 0.0541962 3.89323e-08 Final line search alpha, max atom move = 0.5 1.94662e-08 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.517 | 10.517 | 10.517 | 0.0 | 97.54 Neigh | 0.049064 | 0.049064 | 0.049064 | 0.0 | 0.46 Comm | 0.059311 | 0.059311 | 0.059311 | 0.0 | 0.55 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.01 Other | | 0.1559 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137333 ave 137333 max 137333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137333 Ave neighs/atom = 1183.91 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 : 1917375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917375 -13.82509 -13.82509 -6.9595914 6.788716 -9.307821 -18.359669 -13.82509 0 1917400 -13.825282 -13.825282 0.83110537 0.97151134 0.91389532 0.60790944 -13.825282 0 1917500 -13.825306 -13.825306 0.20882495 0.13204432 0.095719863 0.39871067 -13.825306 0 1917600 -13.825306 -13.825306 -0.077050256 -0.22826006 -0.048816498 0.045925793 -13.825306 0 1917700 -13.825307 -13.825307 -0.025762359 -0.044736138 -0.028068708 -0.0044822308 -13.825307 0 1917800 -13.825307 -13.825307 0.0031193662 0.00513297 0.0029270686 0.00129806 -13.825307 0 1917900 -13.825307 -13.825307 0.00043967983 0.00072457998 -0.0012699428 0.0018644023 -13.825307 0 1918000 -13.825307 -13.825307 0.00072203184 0.00077900754 0.0010340835 0.00035300444 -13.825307 0 1918087 -13.825307 -13.825307 9.8082822e-06 9.1727982e-06 9.5379499e-06 1.0714099e-05 -13.825307 0 Loop time of 10.8887 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8250901148 -13.8253066276 -13.8253066276 Force two-norm initial, final = 0.0711765 9.83077e-08 Force max component initial, final = 0.0593328 3.46265e-08 Final line search alpha, max atom move = 0.5 1.73132e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.633 | 10.633 | 10.633 | 0.0 | 97.65 Neigh | 0.03743 | 0.03743 | 0.03743 | 0.0 | 0.34 Comm | 0.05935 | 0.05935 | 0.05935 | 0.0 | 0.55 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.01 Other | | 0.158 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137413 ave 137413 max 137413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137413 Ave neighs/atom = 1184.59 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 : 1918087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918087 -13.82957 -13.82957 -6.6121485 8.4193972 -10.822109 -17.433734 -13.82957 0 1918100 -13.829733 -13.829733 -2.5930769 -4.1700499 -1.7128929 -1.8962877 -13.829733 0 1918200 -13.829769 -13.829769 0.039727839 0.22641563 0.11768913 -0.22492124 -13.829769 0 1918300 -13.829769 -13.829769 0.026856713 -0.08208361 0.10859109 0.054062655 -13.829769 0 1918400 -13.829769 -13.829769 0.029103901 0.10336911 0.0021769468 -0.018234351 -13.829769 0 1918500 -13.82977 -13.82977 -0.026934826 -0.0052065178 -0.01948629 -0.056111671 -13.82977 0 1918600 -13.82977 -13.82977 0.079080891 0.075212015 0.081463351 0.080567307 -13.82977 0 1918700 -13.82977 -13.82977 -0.013749651 -0.025106333 -0.021224517 0.0050818958 -13.82977 0 1918800 -13.82977 -13.82977 -0.0055484449 -0.0026801551 -0.0067362482 -0.0072289313 -13.82977 0 1918900 -13.82977 -13.82977 -0.00011561235 0.00029324411 -0.00019621717 -0.000443864 -13.82977 0 1919000 -13.82977 -13.82977 1.1632131e-07 7.8372439e-07 -3.0189348e-08 -4.0457112e-07 -13.82977 0 1919100 -13.82977 -13.82977 6.6300801e-09 9.0006088e-09 4.9696384e-09 5.9199932e-09 -13.82977 0 1919200 -13.82977 -13.82977 -7.6033996e-11 -1.941609e-10 -4.3190613e-10 3.9796504e-10 -13.82977 0 1919203 -13.82977 -13.82977 -6.916769e-11 -2.1854085e-10 -8.2643841e-11 9.3681621e-11 -13.82977 0 Loop time of 17.0143 on 1 procs for 1116 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8295703083 -13.8297697626 -13.8297697626 Force two-norm initial, final = 0.0726708 1.00675e-12 Force max component initial, final = 0.056328 7.05806e-13 Final line search alpha, max atom move = 1 7.05806e-13 Iterations, force evaluations = 1116 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.638 | 16.638 | 16.638 | 0.0 | 97.79 Neigh | 0.033985 | 0.033985 | 0.033985 | 0.0 | 0.20 Comm | 0.092419 | 0.092419 | 0.092419 | 0.0 | 0.54 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.00 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.01 Other | | 0.2482 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137552 ave 137552 max 137552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137552 Ave neighs/atom = 1185.79 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 : 1919203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919203 -13.832913 -13.832913 -4.874565 10.101026 -11.868123 -12.856598 -13.832913 0 1919300 -13.833022 -13.833022 -0.25364371 -0.48501223 0.028407126 -0.30432602 -13.833022 0 1919400 -13.833025 -13.833025 0.236517 0.079669996 0.31619404 0.31368696 -13.833025 0 1919500 -13.833026 -13.833026 -0.045223425 -0.14603887 -0.1283413 0.13870989 -13.833026 0 1919600 -13.833026 -13.833026 0.018947623 0.010180796 0.023712944 0.022949131 -13.833026 0 1919700 -13.833026 -13.833026 -0.037375111 -0.055574933 -0.045490923 -0.011059477 -13.833026 0 1919800 -13.833026 -13.833026 0.00063368869 0.0019123983 0.0011211074 -0.0011324397 -13.833026 0 1919900 -13.833026 -13.833026 -5.3469324e-05 -0.0001695547 -7.4517045e-05 8.3663777e-05 -13.833026 0 1919909 -13.833026 -13.833026 -1.1164665e-07 1.072725e-06 -1.2605272e-07 -1.2816122e-06 -13.833026 0 Loop time of 10.8289 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.832913473 -13.8330259412 -13.8330259412 Force two-norm initial, final = 0.0658661 1.41965e-07 Force max component initial, final = 0.0415308 2.88375e-08 Final line search alpha, max atom move = 0.5 1.44188e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.577 | 10.577 | 10.577 | 0.0 | 97.68 Neigh | 0.03413 | 0.03413 | 0.03413 | 0.0 | 0.32 Comm | 0.059166 | 0.059166 | 0.059166 | 0.0 | 0.55 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.00 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.01 Other | | 0.1575 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137584 ave 137584 max 137584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137584 Ave neighs/atom = 1186.07 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 : 1919909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919909 -13.833835 -13.833835 -1.1938847 11.708063 -12.08713 -3.2025876 -13.833835 0 1920000 -13.833852 -13.833852 0.017455575 0.07948984 -0.13358658 0.10646347 -13.833852 0 1920100 -13.833852 -13.833852 -0.033448569 -0.062692988 0.0078585929 -0.045511312 -13.833852 0 1920200 -13.833852 -13.833852 0.00024837936 0.0045710234 -0.002445166 -0.0013807193 -13.833852 0 1920300 -13.833852 -13.833852 -0.00042877562 0.00052327176 -0.0033487157 0.0015391171 -13.833852 0 1920400 -13.833852 -13.833852 -0.0019239145 -0.00099885807 0.00045585375 -0.0052287391 -13.833852 0 1920500 -13.833852 -13.833852 0.0011996505 0.00084662461 0.001833568 0.0009187587 -13.833852 0 1920600 -13.833852 -13.833852 -0.00017698247 -0.00071318039 -0.000220544 0.00040277697 -13.833852 0 1920700 -13.833852 -13.833852 -9.4944276e-06 1.0534207e-05 -3.3187396e-05 -5.8300934e-06 -13.833852 0 1920800 -13.833852 -13.833852 2.0862894e-05 2.5882824e-05 1.0663961e-05 2.6041897e-05 -13.833852 0 1920900 -13.833852 -13.833852 -1.3935884e-06 -4.6422905e-07 -2.9071876e-06 -8.0934856e-07 -13.833852 0 1920966 -13.833852 -13.833852 4.9504358e-10 -8.8036173e-10 8.0074839e-10 1.5647441e-09 -13.833852 0 Loop time of 16.1024 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8338351551 -13.8338523668 -13.8338523668 Force two-norm initial, final = 0.055374 1.26976e-10 Force max component initial, final = 0.0390394 2.48748e-11 Final line search alpha, max atom move = 0.5 1.24374e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.772 | 15.772 | 15.772 | 0.0 | 97.95 Neigh | 0.0075889 | 0.0075889 | 0.0075889 | 0.0 | 0.05 Comm | 0.086109 | 0.086109 | 0.086109 | 0.0 | 0.53 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.00 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.01 Other | | 0.2357 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137497 ave 137497 max 137497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137497 Ave neighs/atom = 1185.32 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 : 1920966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920966 -13.831127 -13.831127 4.0809824 12.594539 -11.348097 10.996505 -13.831127 0 1921000 -13.831203 -13.831203 0.60119063 0.46785336 0.25697099 1.0787475 -13.831203 0 1921100 -13.831209 -13.831209 0.18588404 0.54997997 0.34573275 -0.3380606 -13.831209 0 1921200 -13.83121 -13.83121 -0.0019195494 -0.0049560351 -0.0040741748 0.0032715618 -13.83121 0 1921300 -13.83121 -13.83121 -0.0016876493 -0.0036880155 -0.002679686 0.0013047537 -13.83121 0 1921321 -13.83121 -13.83121 -2.4032841e-07 8.5893432e-07 -1.281377e-06 -2.9854252e-07 -13.83121 0 Loop time of 5.42465 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8311269515 -13.8312095498 -13.8312095498 Force two-norm initial, final = 0.0657233 5.76959e-07 Force max component initial, final = 0.0406768 9.36313e-08 Final line search alpha, max atom move = 0.5 4.68157e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3045 | 5.3045 | 5.3045 | 0.0 | 97.78 Neigh | 0.011298 | 0.011298 | 0.011298 | 0.0 | 0.21 Comm | 0.029416 | 0.029416 | 0.029416 | 0.0 | 0.54 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.01 Other | | 0.07901 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137689 ave 137689 max 137689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137689 Ave neighs/atom = 1186.97 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1921321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921321 -13.824363 -13.824363 10.343348 12.3661 -9.463759 28.127702 -13.824363 0 1921400 -13.824803 -13.824803 -0.06944287 -0.45462991 -0.51700741 0.76330871 -13.824803 0 1921500 -13.824808 -13.824808 -0.19575763 -0.048170757 -0.24444661 -0.29465552 -13.824808 0 1921600 -13.82481 -13.82481 -0.1865754 -0.057599381 -0.33293495 -0.16919186 -13.82481 0 1921700 -13.824814 -13.824814 -0.0004899114 -0.064430901 -0.011372094 0.074333261 -13.824814 0 1921800 -13.824814 -13.824814 0.0013232493 0.0036053621 -0.0031337006 0.0034980864 -13.824814 0 1921900 -13.824814 -13.824814 3.5497267e-05 0.00010299474 0.00048725784 -0.00048376078 -13.824814 0 1922000 -13.824814 -13.824814 -2.0228944e-05 -0.00016360828 -3.758868e-05 0.00014051013 -13.824814 0 1922100 -13.824814 -13.824814 -8.3650504e-05 -0.0001842518 -0.00012249921 5.5799489e-05 -13.824814 0 1922200 -13.824814 -13.824814 1.0335295e-06 -3.5301656e-06 3.9088339e-06 2.7219202e-06 -13.824814 0 1922300 -13.824814 -13.824814 2.5557229e-09 -7.3536347e-09 2.0967103e-08 -5.9462994e-09 -13.824814 0 1922400 -13.824814 -13.824814 -3.6597653e-10 -5.2585451e-10 1.2624306e-10 -6.9831815e-10 -13.824814 0 1922500 -13.824814 -13.824814 3.3287274e-11 -1.4804417e-10 2.0686622e-10 4.1039773e-11 -13.824814 0 1922525 -13.824814 -13.824814 -1.3251363e-10 -2.9525481e-10 9.1809515e-12 -1.1146704e-10 -13.824814 0 Loop time of 18.3387 on 1 procs for 1204 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8243628085 -13.8248141742 -13.8248141742 Force two-norm initial, final = 0.105695 1.16115e-12 Force max component initial, final = 0.0908551 9.53856e-13 Final line search alpha, max atom move = 1 9.53856e-13 Iterations, force evaluations = 1204 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.911 | 17.911 | 17.911 | 0.0 | 97.67 Neigh | 0.059758 | 0.059758 | 0.059758 | 0.0 | 0.33 Comm | 0.099673 | 0.099673 | 0.099673 | 0.0 | 0.54 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.01 Other | | 0.2663 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137574 ave 137574 max 137574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137574 Ave neighs/atom = 1185.98 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 : 1922525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922525 -13.814346 -13.814346 15.879966 10.717532 -7.0338599 43.956227 -13.814346 0 1922600 -13.815341 -13.815341 0.064890369 -0.13341965 2.3326622 -2.0045714 -13.815341 0 1922700 -13.815365 -13.815365 0.065858695 0.069785936 0.071206893 0.056583257 -13.815365 0 1922800 -13.815366 -13.815366 -0.15891535 -0.12117305 -0.10733783 -0.24823517 -13.815366 0 1922900 -13.815366 -13.815366 -0.011570239 -0.002806437 -0.022980536 -0.0089237454 -13.815366 0 1923000 -13.815366 -13.815366 0.0024144405 0.00085117456 0.0037183465 0.0026738004 -13.815366 0 1923100 -13.815366 -13.815366 -1.0546786e-05 -7.0800594e-05 5.8471834e-05 -1.9311599e-05 -13.815366 0 1923200 -13.815366 -13.815366 -3.683824e-05 -9.0760247e-05 2.1176774e-06 -2.1872149e-05 -13.815366 0 1923231 -13.815366 -13.815366 -3.8936179e-08 7.3169707e-06 -6.3929116e-06 -1.0408676e-06 -13.815366 0 Loop time of 10.8454 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8143461936 -13.815365883 -13.815365883 Force two-norm initial, final = 0.151037 6.65525e-08 Force max component initial, final = 0.142024 2.36518e-08 Final line search alpha, max atom move = 0.5 1.18259e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.556 | 10.556 | 10.556 | 0.0 | 97.33 Neigh | 0.071213 | 0.071213 | 0.071213 | 0.0 | 0.66 Comm | 0.060715 | 0.060715 | 0.060715 | 0.0 | 0.56 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.01 Other | | 0.1569 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137526 ave 137526 max 137526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137526 Ave neighs/atom = 1185.57 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 : 1923231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923231 -13.802638 -13.802638 19.369839 8.0010605 -4.8153303 54.923788 -13.802638 0 1923300 -13.804114 -13.804114 -2.4782232 -8.3408285 0.94745601 -0.041297145 -13.804114 0 1923400 -13.804138 -13.804138 -0.071669833 -0.077868051 -0.21384119 0.076699745 -13.804138 0 1923500 -13.804138 -13.804138 0.009013424 -0.0070969761 -0.03383519 0.067972438 -13.804138 0 1923600 -13.804139 -13.804139 0.00092514461 0.0094193129 0.0072233591 -0.013867238 -13.804139 0 1923700 -13.804139 -13.804139 0.00082813399 0.021589109 0.026197171 -0.045301878 -13.804139 0 1923800 -13.804139 -13.804139 -0.00010944503 -0.00022532962 -0.00031939074 0.00021638527 -13.804139 0 1923900 -13.804139 -13.804139 6.9593566e-06 1.3352804e-05 1.3311979e-05 -5.7867129e-06 -13.804139 0 1923942 -13.804139 -13.804139 -2.833414e-07 1.7830764e-06 4.9694155e-06 -7.6025162e-06 -13.804139 0 Loop time of 10.8607 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8026375238 -13.8041385867 -13.8041385867 Force two-norm initial, final = 0.183954 4.39099e-08 Force max component initial, final = 0.17754 2.4572e-08 Final line search alpha, max atom move = 0.5 1.2286e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.559 | 10.559 | 10.559 | 0.0 | 97.22 Neigh | 0.082199 | 0.082199 | 0.082199 | 0.0 | 0.76 Comm | 0.061407 | 0.061407 | 0.061407 | 0.0 | 0.57 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.00 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.01 Other | | 0.1572 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137264 ave 137264 max 137264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137264 Ave neighs/atom = 1183.31 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 : 1923942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923942 -13.790666 -13.790666 20.761095 5.1169673 -2.9396688 60.105988 -13.790666 0 1924000 -13.792334 -13.792334 -0.093666017 0.45686613 0.034626642 -0.77249082 -13.792334 0 1924100 -13.792385 -13.792385 -0.095959372 -0.066163757 -0.10674693 -0.11496743 -13.792385 0 1924200 -13.792385 -13.792385 0.024196588 0.044574914 -0.024476206 0.052491055 -13.792385 0 1924300 -13.792385 -13.792385 0.057332194 -0.0048904166 -0.068634918 0.24552192 -13.792385 0 1924400 -13.792385 -13.792385 0.012188404 0.014214527 0.0058329209 0.016517764 -13.792385 0 1924500 -13.792385 -13.792385 -0.001118246 -0.00041601322 -0.002021952 -0.00091677271 -13.792385 0 1924600 -13.792385 -13.792385 0.00036527003 0.00079611683 0.00049472046 -0.00019502721 -13.792385 0 1924648 -13.792385 -13.792385 -7.1414952e-09 1.7262597e-07 -2.3360726e-07 3.9556802e-08 -13.792385 0 Loop time of 10.7567 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7906660929 -13.7923851644 -13.7923851644 Force two-norm initial, final = 0.199454 2.25677e-08 Force max component initial, final = 0.194401 4.11027e-09 Final line search alpha, max atom move = 0.5 2.05514e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.457 | 10.457 | 10.457 | 0.0 | 97.21 Neigh | 0.082211 | 0.082211 | 0.082211 | 0.0 | 0.76 Comm | 0.060931 | 0.060931 | 0.060931 | 0.0 | 0.57 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.00 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.01 Other | | 0.1557 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137136 ave 137136 max 137136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137136 Ave neighs/atom = 1182.21 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 : 1924648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924648 -13.779331 -13.779331 20.319432 2.4611054 -1.6828483 60.180039 -13.779331 0 1924700 -13.780939 -13.780939 -0.92429298 -0.56657242 -0.94766971 -1.2586368 -13.780939 0 1924800 -13.781007 -13.781007 -0.016088639 -0.41109047 -0.11318413 0.47600868 -13.781007 0 1924900 -13.78101 -13.78101 -0.12463664 -0.11562789 0.032901362 -0.2911834 -13.78101 0 1925000 -13.78101 -13.78101 -0.0080894281 -0.015824819 -0.011788569 0.0033451029 -13.78101 0 1925100 -13.78101 -13.78101 -0.00017767213 -0.00010605629 -0.0002738092 -0.00015315088 -13.78101 0 1925200 -13.78101 -13.78101 -0.00024543578 -0.00059143932 -0.00036355559 0.00021868759 -13.78101 0 1925300 -13.78101 -13.78101 -0.00017422373 -0.00029608277 7.1856906e-05 -0.00029844532 -13.78101 0 1925359 -13.78101 -13.78101 4.1237198e-08 1.5109357e-05 -1.546115e-05 4.7550499e-07 -13.78101 0 Loop time of 10.9106 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7793310009 -13.7810104359 -13.7810104359 Force two-norm initial, final = 0.199 7.70605e-08 Force max component initial, final = 0.194762 5.00668e-08 Final line search alpha, max atom move = 0.5 2.50334e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.582 | 10.582 | 10.582 | 0.0 | 96.99 Neigh | 0.10558 | 0.10558 | 0.10558 | 0.0 | 0.97 Comm | 0.063496 | 0.063496 | 0.063496 | 0.0 | 0.58 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.01 Other | | 0.1589 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136976 ave 136976 max 136976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136976 Ave neighs/atom = 1180.83 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 : 1925359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925359 -13.769062 -13.769062 18.793216 0.44806633 -0.94213489 56.873716 -13.769062 0 1925400 -13.770464 -13.770464 2.9758647 4.6517726 0.76269119 3.5131303 -13.770464 0 1925500 -13.770542 -13.770542 -0.0018470109 -0.14578609 0.33344182 -0.19319677 -13.770542 0 1925600 -13.770544 -13.770544 -0.049485605 -0.037540716 -0.060252507 -0.050663591 -13.770544 0 1925700 -13.770544 -13.770544 0.016023626 0.080535161 0.0053711344 -0.037835417 -13.770544 0 1925800 -13.770544 -13.770544 0.02978701 -0.0029701344 0.019016203 0.073314962 -13.770544 0 1925900 -13.770544 -13.770544 0.0061031744 -0.0023568681 0.0041162506 0.016550141 -13.770544 0 1926000 -13.770544 -13.770544 3.0118563e-05 -3.7285447e-05 3.7439134e-06 0.00012389722 -13.770544 0 1926065 -13.770544 -13.770544 -2.3041484e-07 -4.5394744e-07 -1.568818e-08 -2.2160891e-07 -13.770544 0 Loop time of 10.792 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.76906208 -13.7705439689 -13.7705439689 Force two-norm initial, final = 0.187873 1.36929e-07 Force max component initial, final = 0.184179 2.44233e-08 Final line search alpha, max atom move = 0.5 1.22117e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.492 | 10.492 | 10.492 | 0.0 | 97.22 Neigh | 0.079598 | 0.079598 | 0.079598 | 0.0 | 0.74 Comm | 0.061713 | 0.061713 | 0.061713 | 0.0 | 0.57 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.01 Other | | 0.1577 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137088 ave 137088 max 137088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137088 Ave neighs/atom = 1181.79 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 : 1926065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1926065 -13.76002 -13.76002 16.773035 -0.89749988 -0.46432769 51.680933 -13.76002 0 1926100 -13.761153 -13.761153 -1.4891253 -0.62880362 -2.5544361 -1.2841362 -13.761153 0 1926200 -13.761237 -13.761237 0.033449005 0.053474407 -0.045004309 0.091876918 -13.761237 0 1926300 -13.761238 -13.761238 0.052400469 0.083844575 0.081215066 -0.007858235 -13.761238 0 1926400 -13.761238 -13.761238 0.041773649 0.13956064 -0.052273193 0.038033497 -13.761238 0 1926500 -13.761238 -13.761238 0.00096189151 -0.0077831004 0.0054787418 0.0051900331 -13.761238 0 1926600 -13.761238 -13.761238 6.1531672e-05 5.3518488e-05 4.5973667e-05 8.5102861e-05 -13.761238 0 1926700 -13.761238 -13.761238 1.3227417e-05 5.5136845e-05 -6.8701632e-06 -8.5844294e-06 -13.761238 0 1926771 -13.761238 -13.761238 3.2392758e-10 4.1265249e-09 -5.7487541e-09 2.5940119e-09 -13.761238 0 Loop time of 10.7843 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7600198976 -13.761237809 -13.761237809 Force two-norm initial, final = 0.170723 8.13016e-10 Force max component initial, final = 0.167467 2.02192e-10 Final line search alpha, max atom move = 0.5 1.01096e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.493 | 10.493 | 10.493 | 0.0 | 97.30 Neigh | 0.071245 | 0.071245 | 0.071245 | 0.0 | 0.66 Comm | 0.061261 | 0.061261 | 0.061261 | 0.0 | 0.57 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.01 Other | | 0.1577 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136887 ave 136887 max 136887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136887 Ave neighs/atom = 1180.06 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 : 1926771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1926771 -13.752224 -13.752224 14.606924 -1.6511829 -0.15047749 45.622434 -13.752224 0 1926800 -13.753097 -13.753097 -0.40802945 -5.7412436 -0.64878267 5.1659379 -13.753097 0 1926900 -13.753172 -13.753172 0.043857809 0.066450763 0.034126981 0.030995684 -13.753172 0 1927000 -13.753173 -13.753173 0.0059477159 0.0060477833 0.0075570953 0.0042382691 -13.753173 0 1927100 -13.753173 -13.753173 4.3834027e-05 6.652729e-05 6.4812023e-05 1.6276685e-07 -13.753173 0 1927200 -13.753173 -13.753173 2.7815963e-05 2.6541345e-05 3.2293046e-05 2.4613498e-05 -13.753173 0 1927300 -13.753173 -13.753173 1.5013489e-05 3.2222511e-05 2.6945452e-05 -1.4127498e-05 -13.753173 0 1927400 -13.753173 -13.753173 -1.6135176e-06 1.6014182e-06 1.0068864e-06 -7.4488575e-06 -13.753173 0 1927477 -13.753173 -13.753173 -1.1137466e-09 2.1116813e-08 -2.0257296e-08 -4.2007576e-09 -13.753173 0 Loop time of 10.7658 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7522236348 -13.7531727314 -13.7531727314 Force two-norm initial, final = 0.150774 4.30481e-09 Force max component initial, final = 0.147921 7.70968e-10 Final line search alpha, max atom move = 0.5 3.85484e-10 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.467 | 10.467 | 10.467 | 0.0 | 97.22 Neigh | 0.079529 | 0.079529 | 0.079529 | 0.0 | 0.74 Comm | 0.061755 | 0.061755 | 0.061755 | 0.0 | 0.57 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.01 Other | | 0.1569 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14170 ave 14170 max 14170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136807 ave 136807 max 136807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136807 Ave neighs/atom = 1179.37 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 : 1927477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927477 -13.745637 -13.745637 12.435203 -1.9909696 0.004865419 39.291714 -13.745637 0 1927500 -13.746272 -13.746272 -0.23576301 -0.50231315 -0.63725718 0.43228131 -13.746272 0 1927600 -13.746335 -13.746335 -0.30462446 -0.33929602 0.75118743 -1.3257648 -13.746335 0 1927700 -13.746338 -13.746338 -0.043851715 -0.34440978 0.19581433 0.017040304 -13.746338 0 1927800 -13.746342 -13.746342 0.018910985 -0.035578818 -0.031569447 0.12388122 -13.746342 0 1927900 -13.746342 -13.746342 0.00092205154 -0.0011542156 0.0025768751 0.0013434951 -13.746342 0 1928000 -13.746342 -13.746342 -4.2224735e-05 -0.00018585225 0.00047833936 -0.00041916131 -13.746342 0 1928100 -13.746342 -13.746342 -6.1174717e-05 -6.5712807e-05 -1.5374682e-05 -0.00010243666 -13.746342 0 1928200 -13.746342 -13.746342 3.3046961e-07 5.3413885e-07 5.6184608e-07 -1.0457609e-07 -13.746342 0 1928300 -13.746342 -13.746342 1.1704234e-09 1.8168556e-08 1.3402786e-08 -2.8060072e-08 -13.746342 0 1928400 -13.746342 -13.746342 -2.3140628e-10 -4.9548288e-10 2.0901662e-10 -4.0775259e-10 -13.746342 0 1928450 -13.746342 -13.746342 5.0265388e-10 2.5341377e-10 2.9289654e-10 9.6165132e-10 -13.746342 0 Loop time of 14.7606 on 1 procs for 973 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7456368133 -13.7463417066 -13.7463417066 Force two-norm initial, final = 0.12992 3.80768e-12 Force max component initial, final = 0.127462 3.11959e-12 Final line search alpha, max atom move = 1 3.11959e-12 Iterations, force evaluations = 973 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.4 | 14.4 | 14.4 | 0.0 | 97.56 Neigh | 0.063173 | 0.063173 | 0.063173 | 0.0 | 0.43 Comm | 0.081376 | 0.081376 | 0.081376 | 0.0 | 0.55 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.00 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.01 Other | | 0.2146 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136839 ave 136839 max 136839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136839 Ave neighs/atom = 1179.65 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 : 1928450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928450 -13.740203 -13.740203 10.170862 -2.1409559 0.036563902 32.616978 -13.740203 0 1928500 -13.740674 -13.740674 0.2984023 -2.1295378 1.3631686 1.6615761 -13.740674 0 1928600 -13.740695 -13.740695 -0.10182891 -0.16362457 -0.16903415 0.027171986 -13.740695 0 1928700 -13.740696 -13.740696 -0.025298017 0.090716956 -0.072443556 -0.09416745 -13.740696 0 1928800 -13.740696 -13.740696 -0.028757692 0.004012946 -0.059334622 -0.030951401 -13.740696 0 1928900 -13.740697 -13.740697 0.019325794 0.062615773 -0.00070854372 -0.0039298467 -13.740697 0 1929000 -13.740697 -13.740697 0.0031555716 0.0060579188 -0.0074234689 0.010832265 -13.740697 0 1929100 -13.740697 -13.740697 -0.0075132339 -0.0036575831 -0.011610007 -0.0072721112 -13.740697 0 1929200 -13.740697 -13.740697 -0.00028058298 -0.00087193003 -0.00051569817 0.00054587926 -13.740697 0 1929300 -13.740697 -13.740697 -5.9041446e-05 -0.00028723595 -0.00056285286 0.00067296447 -13.740697 0 1929400 -13.740697 -13.740697 0.00023375604 -2.0087478e-05 -4.1996016e-05 0.00076335163 -13.740697 0 1929500 -13.740697 -13.740697 3.7379589e-05 1.7845698e-05 3.0446878e-05 6.3846192e-05 -13.740697 0 1929546 -13.740697 -13.740697 1.2319986e-05 1.3214708e-05 1.2801906e-05 1.0943344e-05 -13.740697 0 Loop time of 16.6052 on 1 procs for 1096 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7402029356 -13.7406968144 -13.7406968144 Force two-norm initial, final = 0.107964 9.49292e-08 Force max component initial, final = 0.105859 4.29071e-08 Final line search alpha, max atom move = 0.5 2.14535e-08 Iterations, force evaluations = 1096 2187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.235 | 16.235 | 16.235 | 0.0 | 97.77 Neigh | 0.037073 | 0.037073 | 0.037073 | 0.0 | 0.22 Comm | 0.089794 | 0.089794 | 0.089794 | 0.0 | 0.54 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.00 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.01 Other | | 0.2425 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136857 ave 136857 max 136857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136857 Ave neighs/atom = 1179.8 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 : 1929546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929546 -13.735846 -13.735846 8.1259406 -1.9683698 0.08119244 26.264999 -13.735846 0 1929600 -13.736156 -13.736156 -0.2006538 0.021928289 0.0014642985 -0.62535399 -13.736156 0 1929700 -13.736169 -13.736169 0.39394429 0.77675354 0.17395682 0.23112249 -13.736169 0 1929800 -13.73617 -13.73617 -0.028492955 -0.036459034 -0.010607937 -0.038411895 -13.73617 0 1929900 -13.736171 -13.736171 -0.14552849 -0.1595553 -0.12054526 -0.15648491 -13.736171 0 1930000 -13.736171 -13.736171 0.023579686 0.023101828 0.024106996 0.023530234 -13.736171 0 1930100 -13.736171 -13.736171 -0.0027666985 -0.0074050227 -0.0047297735 0.0038347006 -13.736171 0 1930200 -13.736171 -13.736171 0.0014142661 0.0039764856 0.0054550729 -0.00518876 -13.736171 0 1930300 -13.736171 -13.736171 -0.0082198571 -0.0069646485 -0.010776161 -0.006918762 -13.736171 0 1930400 -13.736171 -13.736171 7.0605614e-05 0.00013045916 -7.6835998e-07 8.2126043e-05 -13.736171 0 1930500 -13.736171 -13.736171 -3.1463892e-05 -2.5776503e-05 -4.9028984e-05 -1.9586189e-05 -13.736171 0 1930600 -13.736171 -13.736171 4.203861e-07 -7.5818349e-07 7.0228345e-07 1.3170584e-06 -13.736171 0 1930613 -13.736171 -13.736171 1.1734326e-06 3.9910803e-07 1.9809294e-06 1.1402602e-06 -13.736171 0 Loop time of 16.1738 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7358459259 -13.7361705688 -13.7361705688 Force two-norm initial, final = 0.0870015 8.1217e-09 Force max component initial, final = 0.0852769 6.43353e-09 Final line search alpha, max atom move = 0.5 3.21676e-09 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.796 | 15.796 | 15.796 | 0.0 | 97.67 Neigh | 0.05228 | 0.05228 | 0.05228 | 0.0 | 0.32 Comm | 0.088286 | 0.088286 | 0.088286 | 0.0 | 0.55 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.01 Other | | 0.2358 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136813 ave 136813 max 136813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136813 Ave neighs/atom = 1179.42 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 : 1930613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930613 -13.732507 -13.732507 6.1610757 -1.6740406 0.026356104 20.130912 -13.732507 0 1930700 -13.73269 -13.73269 -0.32653588 -1.3460196 0.36158935 0.0048225746 -13.73269 0 1930800 -13.732698 -13.732698 -0.14726575 0.27150516 -0.55595148 -0.15735094 -13.732698 0 1930900 -13.7327 -13.7327 -0.057722813 -0.18748247 -0.10057762 0.11489165 -13.7327 0 1931000 -13.732701 -13.732701 0.0023896015 -0.0043402052 0.015342131 -0.0038331212 -13.732701 0 1931100 -13.732701 -13.732701 0.0073955889 -0.0071943104 0.0013295522 0.028051525 -13.732701 0 1931200 -13.732701 -13.732701 0.00098856739 0.0030005591 -0.0041173487 0.0040824918 -13.732701 0 1931300 -13.732701 -13.732701 1.0438117e-05 2.7804376e-05 1.6953388e-05 -1.3443414e-05 -13.732701 0 1931315 -13.732701 -13.732701 -7.7951564e-06 -5.9169506e-06 -1.0489735e-05 -6.978784e-06 -13.732701 0 Loop time of 10.636 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7325073974 -13.732701199 -13.732701199 Force two-norm initial, final = 0.0667311 6.54219e-08 Force max component initial, final = 0.0653821 3.40768e-08 Final line search alpha, max atom move = 1 3.40768e-08 Iterations, force evaluations = 702 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.393 | 10.393 | 10.393 | 0.0 | 97.71 Neigh | 0.029839 | 0.029839 | 0.029839 | 0.0 | 0.28 Comm | 0.057822 | 0.057822 | 0.057822 | 0.0 | 0.54 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.01 Other | | 0.1547 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14040 ave 14040 max 14040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136781 ave 136781 max 136781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136781 Ave neighs/atom = 1179.15 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 : 1931315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931315 -13.730136 -13.730136 4.3734723 -1.2020192 0.070016013 14.25242 -13.730136 0 1931400 -13.730235 -13.730235 0.0056192878 -0.035745734 0.0037116586 0.048891939 -13.730235 0 1931500 -13.730235 -13.730235 -0.012386612 -0.022614784 -0.0081058756 -0.0064391751 -13.730235 0 1931600 -13.730235 -13.730235 -0.0027316589 -0.0044776608 -0.0014284226 -0.0022888933 -13.730235 0 1931700 -13.730235 -13.730235 -0.00055961896 -0.0028559557 -0.00066669592 0.0018437948 -13.730235 0 1931800 -13.730235 -13.730235 -0.00053916334 -0.00086713391 -0.00073859941 -1.1756711e-05 -13.730235 0 1931900 -13.730235 -13.730235 -0.00017252488 -7.7433184e-05 -0.00022029405 -0.00021984742 -13.730235 0 1932000 -13.730235 -13.730235 -1.5875416e-05 -1.6773303e-06 1.320156e-05 -5.9150476e-05 -13.730235 0 1932021 -13.730235 -13.730235 -1.0876396e-08 4.7722137e-07 -1.0015408e-06 4.916902e-07 -13.730235 0 Loop time of 10.7148 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7301364514 -13.730235365 -13.730235365 Force two-norm initial, final = 0.0472551 6.76661e-08 Force max component initial, final = 0.0463014 1.40015e-08 Final line search alpha, max atom move = 0.5 7.00077e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.48 | 10.48 | 10.48 | 0.0 | 97.81 Neigh | 0.01885 | 0.01885 | 0.01885 | 0.0 | 0.18 Comm | 0.058343 | 0.058343 | 0.058343 | 0.0 | 0.54 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.01 Other | | 0.1567 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136717 ave 136717 max 136717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136717 Ave neighs/atom = 1178.59 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 : 1932021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932021 -13.728696 -13.728696 2.6734099 -0.72144252 0.059161343 8.682511 -13.728696 0 1932100 -13.728733 -13.728733 -0.048164077 -0.017214541 -0.053376652 -0.07390104 -13.728733 0 1932200 -13.728733 -13.728733 0.0012179612 -0.0070748651 0.0065138208 0.004214928 -13.728733 0 1932300 -13.728733 -13.728733 1.8163128e-05 0.00012142012 6.7020454e-05 -0.00013395119 -13.728733 0 1932380 -13.728733 -13.728733 3.2283307e-06 4.9022431e-06 1.6121923e-06 3.1705568e-06 -13.728733 0 Loop time of 5.45098 on 1 procs for 359 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7286964204 -13.7287334055 -13.7287334055 Force two-norm initial, final = 0.0287809 5.53993e-08 Force max component initial, final = 0.0282118 1.59306e-08 Final line search alpha, max atom move = 0.5 7.96531e-09 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3257 | 5.3257 | 5.3257 | 0.0 | 97.70 Neigh | 0.015085 | 0.015085 | 0.015085 | 0.0 | 0.28 Comm | 0.030038 | 0.030038 | 0.030038 | 0.0 | 0.55 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.01 Other | | 0.07969 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136749 ave 136749 max 136749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136749 Ave neighs/atom = 1178.87 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 : 1932380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932380 -13.728165 -13.728165 0.97612225 -0.29897244 0.010270927 3.2170683 -13.728165 0 1932400 -13.728169 -13.728169 -0.086269254 -0.078302072 -0.028180857 -0.15232483 -13.728169 0 1932500 -13.72817 -13.72817 -0.0033490804 -0.0075366088 -0.0052625418 0.0027519093 -13.72817 0 1932600 -13.72817 -13.72817 -0.0056078875 -0.008250613 -0.0032312908 -0.0053417588 -13.72817 0 1932700 -13.72817 -13.72817 -0.004047016 -0.0015996668 -0.0032868467 -0.0072545345 -13.72817 0 1932800 -13.72817 -13.72817 9.746344e-05 -6.1128572e-05 0.00068656485 -0.00033304595 -13.72817 0 1932900 -13.72817 -13.72817 0.00010397255 0.00016122314 4.6928179e-05 0.00010376633 -13.72817 0 1933000 -13.72817 -13.72817 2.3122775e-05 -1.8015273e-05 4.0786175e-05 4.6597423e-05 -13.72817 0 1933092 -13.72817 -13.72817 -8.0160232e-08 -7.6649476e-08 -8.5425873e-08 -7.8405346e-08 -13.72817 0 Loop time of 10.7992 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.728164778 -13.7281699622 -13.7281699622 Force two-norm initial, final = 0.0106739 6.73432e-10 Force max component initial, final = 0.0104543 2.77614e-10 Final line search alpha, max atom move = 0.5 1.38807e-10 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.574 | 10.574 | 10.574 | 0.0 | 97.92 Neigh | 0.007452 | 0.007452 | 0.007452 | 0.0 | 0.07 Comm | 0.058219 | 0.058219 | 0.058219 | 0.0 | 0.54 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.01 Other | | 0.1587 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136575 ave 136575 max 136575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136575 Ave neighs/atom = 1177.37 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1933092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933092 -13.728533 -13.728533 -0.621672 0.19337131 -0.0032370084 -2.0551503 -13.728533 0 1933100 -13.728534 -13.728534 -0.029352109 -0.74663711 -0.060946776 0.71952756 -13.728534 0 1933200 -13.728535 -13.728535 0.0049050061 0.021902212 0.026667494 -0.033854688 -13.728535 0 1933300 -13.728535 -13.728535 0.00086443867 0.00074681336 0.0065021561 -0.0046556535 -13.728535 0 1933400 -13.728535 -13.728535 1.2336045e-05 1.9305755e-05 1.9083998e-05 -1.3816177e-06 -13.728535 0 1933447 -13.728535 -13.728535 7.1655603e-09 -4.6892512e-08 7.0734386e-08 -2.3451938e-09 -13.728535 0 Loop time of 5.38035 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7285327172 -13.7285348728 -13.7285348728 Force two-norm initial, final = 0.00681966 3.24879e-08 Force max component initial, final = 0.00667878 7.00654e-09 Final line search alpha, max atom move = 0.5 3.50327e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2682 | 5.2682 | 5.2682 | 0.0 | 97.92 Neigh | 0.0037301 | 0.0037301 | 0.0037301 | 0.0 | 0.07 Comm | 0.028979 | 0.028979 | 0.028979 | 0.0 | 0.54 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.01 Other | | 0.079 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136703 ave 136703 max 136703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136703 Ave neighs/atom = 1178.47 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1933447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933447 -13.729808 -13.729808 -2.1672769 0.69218674 -0.056758647 -7.1372587 -13.729808 0 1933500 -13.729834 -13.729834 0.3473254 0.73699671 0.49702925 -0.19204975 -13.729834 0 1933600 -13.729835 -13.729835 -0.052106353 -0.035821362 -0.049388459 -0.071109236 -13.729835 0 1933700 -13.729835 -13.729835 -0.004713714 -0.0061568233 -0.0068460488 -0.0011382701 -13.729835 0 1933800 -13.729835 -13.729835 0.00058287093 -0.03210523 0.012887068 0.020966775 -13.729835 0 1933900 -13.729835 -13.729835 -0.00037746865 0.00099280001 -0.00078231789 -0.0013428881 -13.729835 0 1934000 -13.729835 -13.729835 8.1671603e-05 0.00013351017 5.3480087e-05 5.8024551e-05 -13.729835 0 1934100 -13.729835 -13.729835 -3.3144211e-08 -6.5155736e-08 -8.9591256e-07 8.6163566e-07 -13.729835 0 1934157 -13.729835 -13.729835 -1.4038653e-09 -1.4895091e-08 -1.1096182e-09 1.1793113e-08 -13.729835 0 Loop time of 10.7417 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7298079389 -13.729834782 -13.729834782 Force two-norm initial, final = 0.0236967 6.37968e-10 Force max component initial, final = 0.0231939 1.58134e-10 Final line search alpha, max atom move = 0.5 7.90671e-11 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.51 | 10.51 | 10.51 | 0.0 | 97.85 Neigh | 0.014956 | 0.014956 | 0.014956 | 0.0 | 0.14 Comm | 0.058292 | 0.058292 | 0.058292 | 0.0 | 0.54 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.00 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.01 Other | | 0.1574 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136671 ave 136671 max 136671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136671 Ave neighs/atom = 1178.2 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 : 1934157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934157 -13.732013 -13.732013 -3.7823792 1.0280623 -0.10044998 -12.27475 -13.732013 0 1934200 -13.732089 -13.732089 -0.071232279 -0.030176422 -0.024722305 -0.15879811 -13.732089 0 1934300 -13.732092 -13.732092 0.022899799 0.026753718 -0.0050331934 0.046978872 -13.732092 0 1934400 -13.732092 -13.732092 -0.000264651 0.0044984555 -0.00053864802 -0.0047537604 -13.732092 0 1934500 -13.732092 -13.732092 -6.912866e-05 -0.00022463843 5.504208e-06 1.174824e-05 -13.732092 0 1934512 -13.732092 -13.732092 7.8471304e-08 -9.8653506e-08 1.7368723e-07 1.6038019e-07 -13.732092 0 Loop time of 5.41564 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7320125045 -13.7320921262 -13.7320921262 Force two-norm initial, final = 0.0406922 5.70532e-08 Force max component initial, final = 0.0398852 1.30298e-08 Final line search alpha, max atom move = 0.5 6.51491e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2924 | 5.2924 | 5.2924 | 0.0 | 97.72 Neigh | 0.01479 | 0.01479 | 0.01479 | 0.0 | 0.27 Comm | 0.029402 | 0.029402 | 0.029402 | 0.0 | 0.54 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.01 Other | | 0.07864 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136623 ave 136623 max 136623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136623 Ave neighs/atom = 1177.78 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 : 1934512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934512 -13.735182 -13.735182 -5.2866608 1.4147214 -0.055303522 -17.2194 -13.735182 0 1934600 -13.735342 -13.735342 -0.032111562 -0.033133929 -0.040560985 -0.022639774 -13.735342 0 1934700 -13.735343 -13.735343 -0.038283377 -0.020504758 -0.044560136 -0.049785237 -13.735343 0 1934800 -13.735343 -13.735343 -0.00018938345 -0.00093442654 0.00026256969 0.00010370652 -13.735343 0 1934865 -13.735343 -13.735343 2.4695121e-06 -7.8064348e-05 8.4618331e-05 8.5455308e-07 -13.735343 0 Loop time of 5.34654 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.735182407 -13.7353428288 -13.7353428288 Force two-norm initial, final = 0.0570772 5.93264e-07 Force max component initial, final = 0.0559427 2.7485e-07 Final line search alpha, max atom move = 0.5 1.37425e-07 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2202 | 5.2202 | 5.2202 | 0.0 | 97.64 Neigh | 0.018605 | 0.018605 | 0.018605 | 0.0 | 0.35 Comm | 0.029577 | 0.029577 | 0.029577 | 0.0 | 0.55 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.01 Other | | 0.07773 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136719 ave 136719 max 136719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136719 Ave neighs/atom = 1178.61 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 : 1934865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934865 -13.739367 -13.739367 -6.8776438 1.6431774 -0.13095868 -22.14515 -13.739367 0 1934900 -13.739618 -13.739618 -0.6877116 2.6381682 -1.4050465 -3.2962565 -13.739618 0 1935000 -13.739635 -13.739635 -0.10100154 -0.22373075 0.35324832 -0.43252221 -13.739635 0 1935100 -13.739637 -13.739637 -0.14085837 -0.421253 -0.30510641 0.30378429 -13.739637 0 1935200 -13.739638 -13.739638 -0.045133783 0.046805922 0.11612602 -0.29833329 -13.739638 0 1935300 -13.739638 -13.739638 -0.023456671 -0.06337116 -0.03795575 0.030956896 -13.739638 0 1935400 -13.739638 -13.739638 0.024191662 0.029535306 0.028775603 0.014264076 -13.739638 0 1935500 -13.739638 -13.739638 -0.0060692904 -0.0059972832 -0.0048354777 -0.0073751102 -13.739638 0 1935600 -13.739638 -13.739638 0.0020015085 -0.0011947429 -0.018492873 0.025692141 -13.739638 0 1935700 -13.739638 -13.739638 -0.0026839067 -0.0031612196 -0.0045376966 -0.00035280401 -13.739638 0 1935800 -13.739638 -13.739638 -0.00036772199 -0.00021488242 -0.00037604467 -0.00051223888 -13.739638 0 1935827 -13.739638 -13.739638 -0.0014050711 -0.00079226941 -0.00039808833 -0.0030248556 -13.739638 0 Loop time of 14.5731 on 1 procs for 962 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.7393673614 -13.7396381683 -13.7396381683 Force two-norm initial, final = 0.0733569 1.02707e-05 Force max component initial, final = 0.0719283 9.8248e-06 Final line search alpha, max atom move = 1 9.8248e-06 Iterations, force evaluations = 962 1923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.236 | 14.236 | 14.236 | 0.0 | 97.68 Neigh | 0.044223 | 0.044223 | 0.044223 | 0.0 | 0.30 Comm | 0.079776 | 0.079776 | 0.079776 | 0.0 | 0.55 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.01 Other | | 0.2124 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136719 ave 136719 max 136719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136719 Ave neighs/atom = 1178.61 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 : 1935827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935827 -13.744626 -13.744626 -8.4713343 1.7111315 -0.096455912 -27.028678 -13.744626 0 1935900 -13.745031 -13.745031 -0.088695238 0.49524087 -0.11658699 -0.6447396 -13.745031 0 1936000 -13.745037 -13.745037 -0.034269118 -0.065132141 -0.058474769 0.020799556 -13.745037 0 1936100 -13.745037 -13.745037 0.074535522 0.051723801 0.060957412 0.11092535 -13.745037 0 1936200 -13.745037 -13.745037 -0.0028368825 -0.0025781587 0.0011785715 -0.0071110603 -13.745037 0 1936300 -13.745037 -13.745037 3.2989751e-05 0.00044970533 0.00032431227 -0.00067504834 -13.745037 0 1936400 -13.745037 -13.745037 8.2447901e-06 1.5027067e-05 2.4974559e-05 -1.5267255e-05 -13.745037 0 1936500 -13.745037 -13.745037 2.4489604e-06 5.703374e-06 2.7807154e-06 -1.1372081e-06 -13.745037 0 1936533 -13.745037 -13.745037 -1.3181739e-10 7.9552122e-10 -5.6886409e-09 4.4976675e-09 -13.745037 0 Loop time of 10.7079 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.74462562 -13.7450373253 -13.7450373253 Force two-norm initial, final = 0.08946 5.59358e-10 Force max component initial, final = 0.087763 1.17599e-10 Final line search alpha, max atom move = 0.5 5.87993e-11 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.438 | 10.438 | 10.438 | 0.0 | 97.48 Neigh | 0.0525 | 0.0525 | 0.0525 | 0.0 | 0.49 Comm | 0.060025 | 0.060025 | 0.060025 | 0.0 | 0.56 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.00 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.01 Other | | 0.1568 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136697 ave 136697 max 136697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136697 Ave neighs/atom = 1178.42 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 : 1936533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936533 -13.751023 -13.751023 -10.073392 1.6324758 -0.040971217 -31.81168 -13.751023 0 1936600 -13.751594 -13.751594 0.026605967 -1.3326757 2.4174103 -1.0049167 -13.751594 0 1936700 -13.751606 -13.751606 -0.085982425 -0.19260851 -0.0026978407 -0.06264093 -13.751606 0 1936800 -13.751606 -13.751606 -0.0013602631 -0.10387453 0.0036131024 0.096180634 -13.751606 0 1936900 -13.751606 -13.751606 0.0048142585 -0.13685833 0.075892815 0.075408287 -13.751606 0 1937000 -13.751606 -13.751606 0.033811782 0.053782553 0.1066455 -0.05899271 -13.751606 0 1937100 -13.751606 -13.751606 -0.0013166751 4.9291783e-05 -0.0035954302 -0.00040388695 -13.751606 0 1937200 -13.751606 -13.751606 7.1963071e-05 1.3708754e-05 0.00017812372 2.4056739e-05 -13.751606 0 1937239 -13.751606 -13.751606 1.3026689e-07 -6.5819026e-07 1.2923515e-06 -2.4336055e-07 -13.751606 0 Loop time of 10.7445 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7510229935 -13.7516063084 -13.7516063084 Force two-norm initial, final = 0.105212 3.00374e-07 Force max component initial, final = 0.103254 7.20845e-08 Final line search alpha, max atom move = 0.5 3.60422e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.466 | 10.466 | 10.466 | 0.0 | 97.40 Neigh | 0.059755 | 0.059755 | 0.059755 | 0.0 | 0.56 Comm | 0.06073 | 0.06073 | 0.06073 | 0.0 | 0.57 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.01 Other | | 0.1576 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136777 ave 136777 max 136777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136777 Ave neighs/atom = 1179.11 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 : 1937239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1937239 -13.758619 -13.758619 -11.68075 1.3464315 0.033562978 -36.422245 -13.758619 0 1937300 -13.759375 -13.759375 -0.11082953 -0.060197115 0.030782167 -0.30307365 -13.759375 0 1937400 -13.759401 -13.759401 0.038681596 0.036867618 0.043542037 0.035635133 -13.759401 0 1937500 -13.759401 -13.759401 -0.062866111 -0.011240834 -0.11185315 -0.065504344 -13.759401 0 1937600 -13.759402 -13.759402 -0.035607598 -0.030367767 -0.063400546 -0.013054481 -13.759402 0 1937700 -13.759402 -13.759402 0.00070940955 -0.0012635676 -0.00046724182 0.0038590381 -13.759402 0 1937800 -13.759402 -13.759402 0.0015185615 0.00083003831 0.00024483545 0.0034808107 -13.759402 0 1937900 -13.759402 -13.759402 0.0014667757 0.0011598298 0.0013141442 0.0019263532 -13.759402 0 1938000 -13.759402 -13.759402 7.7023551e-05 6.2891292e-05 -0.00023351627 0.00040169563 -13.759402 0 1938100 -13.759402 -13.759402 3.2691009e-05 7.3542207e-05 -6.2965576e-06 3.0827376e-05 -13.759402 0 1938200 -13.759402 -13.759402 9.0149578e-06 -6.7003653e-06 2.6238191e-05 7.5070473e-06 -13.759402 0 1938300 -13.759402 -13.759402 -9.2734194e-06 3.8844128e-06 -1.9072697e-06 -2.9797401e-05 -13.759402 0 1938303 -13.759402 -13.759402 -4.8870164e-08 -1.372756e-06 1.3918252e-06 -1.6567967e-07 -13.759402 0 Loop time of 16.1699 on 1 procs for 1064 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.758619391 -13.7594015824 -13.7594015824 Force two-norm initial, final = 0.120377 9.2551e-09 Force max component initial, final = 0.118166 4.51349e-09 Final line search alpha, max atom move = 0.5 2.25675e-09 Iterations, force evaluations = 1064 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.774 | 15.774 | 15.774 | 0.0 | 97.55 Neigh | 0.066952 | 0.066952 | 0.066952 | 0.0 | 0.41 Comm | 0.090175 | 0.090175 | 0.090175 | 0.0 | 0.56 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.01 Other | | 0.2371 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136911 ave 136911 max 136911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136911 Ave neighs/atom = 1180.27 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 : 1938303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1938303 -13.767441 -13.767441 -13.234953 0.80499602 0.22281698 -40.732672 -13.767441 0 1938400 -13.768429 -13.768429 -0.46563864 -0.53291014 -0.62374716 -0.24025863 -13.768429 0 1938500 -13.768441 -13.768441 0.044060389 0.067550405 0.07335816 -0.0087273981 -13.768441 0 1938600 -13.768441 -13.768441 0.0011959578 0.0012228357 0.00089961103 0.0014654268 -13.768441 0 1938700 -13.768441 -13.768441 0.00091883025 0.00069955185 -5.6147702e-05 0.0021130866 -13.768441 0 1938800 -13.768441 -13.768441 3.9233751e-05 3.0282714e-05 -3.5829488e-05 0.00012324803 -13.768441 0 1938900 -13.768441 -13.768441 2.8078426e-06 2.7569804e-06 -8.1365081e-06 1.3803055e-05 -13.768441 0 1939000 -13.768441 -13.768441 -2.1563064e-09 -4.4644368e-09 -3.1424535e-08 2.9420053e-08 -13.768441 0 1939009 -13.768441 -13.768441 -9.0631247e-10 -1.2414035e-09 -2.6625436e-10 -1.2112796e-09 -13.768441 0 Loop time of 10.7617 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.767441037 -13.7684410992 -13.7684410992 Force two-norm initial, final = 0.134546 1.30534e-10 Force max component initial, final = 0.132083 3.37538e-11 Final line search alpha, max atom move = 0.5 1.68769e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.461 | 10.461 | 10.461 | 0.0 | 97.21 Neigh | 0.079978 | 0.079978 | 0.079978 | 0.0 | 0.74 Comm | 0.061789 | 0.061789 | 0.061789 | 0.0 | 0.57 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.01 Other | | 0.1576 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137055 ave 137055 max 137055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137055 Ave neighs/atom = 1181.51 Neighbor list builds = 43 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 : 1939009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939009 -13.777453 -13.777453 -14.646052 -0.16371219 0.48138458 -44.255829 -13.777453 0 1939100 -13.778643 -13.778643 0.38252635 1.2040867 0.10172427 -0.15823192 -13.778643 0 1939200 -13.778665 -13.778665 0.25166079 0.10807304 0.16510398 0.48180536 -13.778665 0 1939300 -13.778666 -13.778666 0.044190995 0.12110352 0.067289341 -0.055819875 -13.778666 0 1939400 -13.778667 -13.778667 -0.10824061 -0.14344931 -0.079184485 -0.10208804 -13.778667 0 1939500 -13.778668 -13.778668 0.002439555 -0.00085291966 -0.0021165111 0.010288096 -13.778668 0 1939600 -13.778668 -13.778668 -0.00017062459 0.00044751014 -0.00010030863 -0.00085907528 -13.778668 0 1939700 -13.778668 -13.778668 1.8085471e-05 2.8655173e-05 -0.00010640471 0.00013200595 -13.778668 0 1939800 -13.778668 -13.778668 1.9261816e-06 1.9765054e-06 2.6225358e-06 1.1795037e-06 -13.778668 0 1939837 -13.778668 -13.778668 -3.2140921e-08 -2.5063731e-08 -1.9850212e-08 -5.150882e-08 -13.778668 0 Loop time of 12.6495 on 1 procs for 828 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.777452656 -13.7786675051 -13.7786675051 Force two-norm initial, final = 0.146168 2.58393e-10 Force max component initial, final = 0.143425 1.66937e-10 Final line search alpha, max atom move = 1 1.66937e-10 Iterations, force evaluations = 828 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.31 | 12.31 | 12.31 | 0.0 | 97.31 Neigh | 0.082206 | 0.082206 | 0.082206 | 0.0 | 0.65 Comm | 0.071854 | 0.071854 | 0.071854 | 0.0 | 0.57 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.00 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.01 Other | | 0.1847 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137148 ave 137148 max 137148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137148 Ave neighs/atom = 1182.31 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1939837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939837 -13.788485 -13.788485 -15.688971 -1.4986212 1.1032749 -46.671567 -13.788485 0 1939900 -13.789824 -13.789824 -0.98367208 -1.0448556 -1.6894421 -0.21671859 -13.789824 0 1940000 -13.789865 -13.789865 0.16725867 -0.17587451 0.18415342 0.49349709 -13.789865 0 1940100 -13.789869 -13.789869 -0.22127088 -0.0068044339 -0.10363746 -0.55337075 -13.789869 0 1940200 -13.789872 -13.789872 -0.0043300404 -0.050574287 0.040985462 -0.003401296 -13.789872 0 1940300 -13.789872 -13.789872 -0.0082625352 -0.0019627854 -0.013606324 -0.0092184957 -13.789872 0 1940400 -13.789872 -13.789872 0.013485022 0.0077678055 0.039066297 -0.0063790377 -13.789872 0 1940500 -13.789872 -13.789872 0.00061053354 -0.00056562112 0.0025405561 -0.00014333437 -13.789872 0 1940546 -13.789872 -13.789872 2.666721e-07 9.0444177e-06 -7.1383668e-06 -1.1060346e-06 -13.789872 0 Loop time of 10.8178 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.7884854521 -13.7898723411 -13.7898723411 Force two-norm initial, final = 0.15426 1.58301e-07 Force max component initial, final = 0.151161 4.09829e-08 Final line search alpha, max atom move = 0.5 2.04914e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.514 | 10.514 | 10.514 | 0.0 | 97.19 Neigh | 0.084582 | 0.084582 | 0.084582 | 0.0 | 0.78 Comm | 0.061416 | 0.061416 | 0.061416 | 0.0 | 0.57 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.01 Other | | 0.1567 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137212 ave 137212 max 137212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137212 Ave neighs/atom = 1182.86 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 : 1940546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1940546 -13.800143 -13.800143 -16.290207 -3.4406111 1.9700898 -47.400099 -13.800143 0 1940600 -13.801507 -13.801507 0.9944345 -0.77064027 0.88712793 2.8668158 -13.801507 0 1940700 -13.801597 -13.801597 -0.66839583 -0.76945353 -0.09536275 -1.1403712 -13.801597 0 1940800 -13.801598 -13.801598 -0.081408766 -0.11672717 -0.088628653 -0.038870476 -13.801598 0 1940900 -13.801598 -13.801598 0.0049848934 0.0044204165 0.0049881066 0.005546157 -13.801598 0 1941000 -13.801598 -13.801598 -0.00070556997 -0.0017784296 0.0011456288 -0.0014839092 -13.801598 0 1941100 -13.801598 -13.801598 9.4451731e-05 0.00012814584 6.3399803e-07 0.00015457536 -13.801598 0 1941200 -13.801598 -13.801598 -9.3345363e-06 -4.8090064e-06 -1.4050165e-05 -9.1444379e-06 -13.801598 0 1941252 -13.801598 -13.801598 -7.1900745e-10 3.7690119e-08 -4.7105567e-08 7.2584255e-09 -13.801598 0 Loop time of 10.8144 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8001433046 -13.8015982662 -13.8015982662 Force two-norm initial, final = 0.157058 2.99436e-09 Force max component initial, final = 0.153422 6.63861e-10 Final line search alpha, max atom move = 0.5 3.3193e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.495 | 10.495 | 10.495 | 0.0 | 97.05 Neigh | 0.10087 | 0.10087 | 0.10087 | 0.0 | 0.93 Comm | 0.061953 | 0.061953 | 0.061953 | 0.0 | 0.57 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.01 Other | | 0.1559 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137292 ave 137292 max 137292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137292 Ave neighs/atom = 1183.55 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 : 1941252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1941252 -13.811692 -13.811692 -15.696244 -5.6201498 3.3520277 -44.82061 -13.811692 0 1941300 -13.812943 -13.812943 0.63866227 0.91827745 0.91227374 0.085435615 -13.812943 0 1941400 -13.813024 -13.813024 -0.023609758 -0.011595912 -0.025369159 -0.033864204 -13.813024 0 1941500 -13.813025 -13.813025 -0.06809888 -0.048438425 -0.08195086 -0.073907356 -13.813025 0 1941600 -13.813025 -13.813025 -0.011863044 -0.0089483739 0.028373199 -0.055013957 -13.813025 0 1941700 -13.813025 -13.813025 0.011133069 0.019879931 0.011180217 0.0023390578 -13.813025 0 1941800 -13.813025 -13.813025 -0.013115145 -0.015532685 -0.0097850471 -0.014027704 -13.813025 0 1941900 -13.813025 -13.813025 0.0061324456 0.0012776777 0.014142779 0.0029768796 -13.813025 0 1942000 -13.813025 -13.813025 -0.00020054035 -0.0012569617 0.00047286349 0.00018247718 -13.813025 0 1942100 -13.813025 -13.813025 -0.00017402226 -0.00026630058 -0.000122527 -0.00013323922 -13.813025 0 1942200 -13.813025 -13.813025 -1.8355826e-06 -3.3642886e-06 3.1033418e-06 -5.2458008e-06 -13.813025 0 1942300 -13.813025 -13.813025 2.4811617e-08 4.6399133e-08 7.0250725e-09 2.1010644e-08 -13.813025 0 1942400 -13.813025 -13.813025 3.6792226e-09 1.3938368e-09 6.0289973e-09 3.6148336e-09 -13.813025 0 1942487 -13.813025 -13.813025 1.1402809e-09 1.658722e-09 -1.7906292e-09 3.5527498e-09 -13.813025 0 Loop time of 18.8296 on 1 procs for 1235 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8116921404 -13.8130253415 -13.8130253415 Force two-norm initial, final = 0.149561 1.41356e-11 Force max component initial, final = 0.144981 1.14934e-11 Final line search alpha, max atom move = 1 1.14934e-11 Iterations, force evaluations = 1235 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.368 | 18.368 | 18.368 | 0.0 | 97.55 Neigh | 0.084538 | 0.084538 | 0.084538 | 0.0 | 0.45 Comm | 0.10331 | 0.10331 | 0.10331 | 0.0 | 0.55 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.01 Other | | 0.2728 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137606 ave 137606 max 137606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137606 Ave neighs/atom = 1186.26 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1942487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942487 -13.821968 -13.821968 -13.751323 -8.0883795 5.3445377 -38.510127 -13.821968 0 1942500 -13.822771 -13.822771 -0.85734976 -1.437649 1.4899153 -2.6243155 -13.822771 0 1942600 -13.822924 -13.822924 -0.0891445 1.1516447 -1.6865087 0.26743046 -13.822924 0 1942700 -13.822951 -13.822951 -0.23961672 -0.9341516 0.028709181 0.18659226 -13.822951 0 1942800 -13.822955 -13.822955 -0.088496742 -0.14399894 -0.2797576 0.15826631 -13.822955 0 1942900 -13.822957 -13.822957 -0.0076246445 -0.026579317 -0.0066501181 0.010355501 -13.822957 0 1943000 -13.822957 -13.822957 0.0021359382 0.0077143537 0.0038070278 -0.0051135668 -13.822957 0 1943100 -13.822957 -13.822957 -0.00086578343 0.0022152089 0.0014988439 -0.0063114031 -13.822957 0 1943200 -13.822957 -13.822957 -8.0241031e-05 1.8559871e-05 -0.00017896867 -8.0314289e-05 -13.822957 0 1943208 -13.822957 -13.822957 -1.4285039e-06 -0.00026611846 0.00026020635 1.6265908e-06 -13.822957 0 Loop time of 11.0795 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8219684938 -13.8229567988 -13.8229567988 Force two-norm initial, final = 0.131025 1.47646e-06 Force max component initial, final = 0.124497 8.59895e-07 Final line search alpha, max atom move = 0.5 4.29948e-07 Iterations, force evaluations = 721 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.749 | 10.749 | 10.749 | 0.0 | 97.02 Neigh | 0.10405 | 0.10405 | 0.10405 | 0.0 | 0.94 Comm | 0.064232 | 0.064232 | 0.064232 | 0.0 | 0.58 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.01 Other | | 0.1609 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137678 ave 137678 max 137678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137678 Ave neighs/atom = 1186.88 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 : 1943208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1943208 -13.829572 -13.829572 -10.071489 -10.355232 7.7766189 -27.635855 -13.829572 0 1943300 -13.830072 -13.830072 -0.19162677 -0.50137611 0.2843015 -0.35780571 -13.830072 0 1943400 -13.83008 -13.83008 -0.019612052 -0.025640585 -0.046583371 0.013387802 -13.83008 0 1943500 -13.830081 -13.830081 0.03906915 0.12959559 -0.01836279 0.0059746457 -13.830081 0 1943600 -13.830081 -13.830081 -0.027195724 -0.033545524 -0.0039393656 -0.044102281 -13.830081 0 1943700 -13.830081 -13.830081 0.0019521866 0.0017384404 0.0045976098 -0.00047949035 -13.830081 0 1943800 -13.830081 -13.830081 0.0085186281 0.0079005669 -0.0008773666 0.018532684 -13.830081 0 1943900 -13.830081 -13.830081 -7.7857342e-05 -6.8733145e-05 -0.0001510636 -1.3775281e-05 -13.830081 0 1943914 -13.830081 -13.830081 -6.9298708e-08 3.848952e-06 2.0276494e-06 -6.0844975e-06 -13.830081 0 Loop time of 10.8278 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8295715203 -13.8300805554 -13.8300805554 Force two-norm initial, final = 0.100452 1.36591e-07 Force max component initial, final = 0.0892994 2.80263e-08 Final line search alpha, max atom move = 0.5 1.40132e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.543 | 10.543 | 10.543 | 0.0 | 97.37 Neigh | 0.065013 | 0.065013 | 0.065013 | 0.0 | 0.60 Comm | 0.060833 | 0.060833 | 0.060833 | 0.0 | 0.56 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.01 Other | | 0.1577 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137729 ave 137729 max 137729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137729 Ave neighs/atom = 1187.32 Neighbor list builds = 35 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 : 1943914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1943914 -13.833401 -13.833401 -5.0339339 -11.775068 10.256036 -13.582769 -13.833401 0 1944000 -13.833528 -13.833528 0.014990452 0.24696843 0.023304849 -0.22530193 -13.833528 0 1944100 -13.833528 -13.833528 -0.00071271097 -0.022253594 0.044474994 -0.024359533 -13.833528 0 1944200 -13.833528 -13.833528 -0.0026893665 -0.0021259998 -0.0024590107 -0.0034830888 -13.833528 0 1944300 -13.833528 -13.833528 -0.00089582828 -0.00047591578 -0.00019663503 -0.002014934 -13.833528 0 1944400 -13.833528 -13.833528 -0.00053197795 -0.00048980497 -0.00055198814 -0.00055414074 -13.833528 0 1944500 -13.833528 -13.833528 -0.00017071933 -0.00026308421 -0.00022850659 -2.0567195e-05 -13.833528 0 1944600 -13.833528 -13.833528 -1.149966e-05 -2.2416094e-05 -2.4222777e-05 1.2139891e-05 -13.833528 0 1944625 -13.833528 -13.833528 6.7974674e-09 5.5343168e-07 2.4789709e-07 -7.8093637e-07 -13.833528 0 Loop time of 10.8431 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.833400778 -13.8335281041 -13.8335281041 Force two-norm initial, final = 0.0675236 5.19537e-09 Force max component initial, final = 0.0438756 2.52275e-09 Final line search alpha, max atom move = 0.5 1.26137e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.603 | 10.603 | 10.603 | 0.0 | 97.79 Neigh | 0.022316 | 0.022316 | 0.022316 | 0.0 | 0.21 Comm | 0.05886 | 0.05886 | 0.05886 | 0.0 | 0.54 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.01 Other | | 0.158 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137921 ave 137921 max 137921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137921 Ave neighs/atom = 1188.97 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 : 1944625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1944625 -13.83336 -13.83336 0.2575726 -11.992321 12.092892 0.67214742 -13.83336 0 1944700 -13.833371 -13.833371 0.014868137 -0.0023418003 -0.0067363193 0.053682529 -13.833371 0 1944800 -13.833371 -13.833371 0.00062252303 -0.0031897427 -0.0039360726 0.0089933844 -13.833371 0 1944900 -13.833371 -13.833371 -0.00055259827 -0.0018531312 -0.002028056 0.0022233925 -13.833371 0 1945000 -13.833371 -13.833371 -0.00032952928 0.00029536628 0.00031345691 -0.001597411 -13.833371 0 1945100 -13.833371 -13.833371 -0.0003352839 -0.00031984826 -0.00032801476 -0.00035798866 -13.833371 0 1945200 -13.833371 -13.833371 -8.4023908e-06 -5.3864771e-05 -4.4289524e-05 7.2947122e-05 -13.833371 0 1945300 -13.833371 -13.833371 3.4318867e-05 2.6599695e-05 2.4727165e-05 5.162974e-05 -13.833371 0 1945351 -13.833371 -13.833371 1.2144369e-10 9.4803242e-09 -5.1038835e-09 -4.0121096e-09 -13.833371 0 Loop time of 11.0334 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.8333604541 -13.8333714226 -13.8333714226 Force two-norm initial, final = 0.0550505 2.21724e-10 Force max component initial, final = 0.0390569 3.81333e-11 Final line search alpha, max atom move = 0.5 1.90667e-11 Iterations, force evaluations = 726 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.813 | 10.813 | 10.813 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058469 | 0.058469 | 0.058469 | 0.0 | 0.53 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.01 Other | | 0.1611 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137926 ave 137926 max 137926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137926 Ave neighs/atom = 1189.02 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 11:22:29 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.62977 5.62977 5.62977 Created orthogonal box = (0 0 0) to (6.89504 3.98085 188.52) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.19338 7.9617 9.75105 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 = 23.3 ghost atom cutoff = 23.3 binsize = 11.65, bins = 1 1 17 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) = 5.024 | 5.024 | 5.024 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -13.572697 -13.572697 372.79393 -29.936694 -29.936694 1178.2552 -13.572697 0 100 -13.779017 -13.779017 -1.1691907 -9.6678321 9.6514147 -3.4911546 -13.779017 0 200 -13.78048 -13.78048 1.4821268 5.0430709 -0.52276332 -0.073927147 -13.78048 0 300 -13.780792 -13.780792 6.9235646 6.1924252 12.160322 2.4179463 -13.780792 0 400 -13.780951 -13.780951 -0.26028505 -0.29888081 -0.23769008 -0.24428427 -13.780951 0 500 -13.780966 -13.780966 1.9543312 1.7223654 2.8521692 1.288459 -13.780966 0 600 -13.78097 -13.78097 -0.047636621 0.035042885 0.0040424829 -0.18199523 -13.78097 0 700 -13.783453 -13.783453 -5.2413423 -11.475776 -2.7095811 -1.5386703 -13.783453 0 800 -13.812672 -13.812672 -12.370706 -7.349504 -22.305852 -7.4567611 -13.812672 0 900 -13.822386 -13.822386 2.1103277 -0.65870602 5.76523 1.2244593 -13.822386 0 1000 -13.826557 -13.826557 1.8677841 4.1791637 -1.5208811 2.9450697 -13.826557 0 1100 -13.827259 -13.827259 -0.39182181 -0.56161815 0.70722737 -1.3210746 -13.827259 0 1200 -13.829878 -13.829878 -1.4505342 -10.305905 4.0727135 1.8815893 -13.829878 0 1300 -13.830364 -13.830364 0.14624986 -1.4877424 2.4814026 -0.55491055 -13.830364 0 1400 -13.830531 -13.830531 -0.076380365 -0.23376227 -0.13802455 0.14264572 -13.830531 0 1500 -13.830637 -13.830637 0.34771475 1.5142674 -0.42800219 -0.04312092 -13.830637 0 1600 -13.830717 -13.830717 0.16383533 -0.20531182 2.2736361 -1.5768182 -13.830717 0 1700 -13.830775 -13.830775 0.17524637 0.19080885 0.014119997 0.32081028 -13.830775 0 1800 -13.830798 -13.830798 -0.14165989 0.88860769 -0.86773277 -0.4458546 -13.830798 0 1900 -13.8308 -13.8308 0.051587849 0.023728201 0.020313045 0.1107223 -13.8308 0 2000 -13.830801 -13.830801 0.049569018 -0.031731269 0.156973 0.023465327 -13.830801 0 2100 -13.830801 -13.830801 0.10055703 0.17094558 -0.065985911 0.19671141 -13.830801 0 2200 -13.830804 -13.830804 0.014300063 0.16179588 0.33484648 -0.45374217 -13.830804 0 2300 -13.830804 -13.830804 0.014591874 -0.031486298 -0.034492439 0.10975436 -13.830804 0 2400 -13.830804 -13.830804 -0.0046425506 0.0013880253 0.011032834 -0.026348511 -13.830804 0 2500 -13.830805 -13.830805 -0.0097037236 -0.070224533 -0.027916385 0.069029747 -13.830805 0 2600 -13.830805 -13.830805 0.0026418102 -0.0064500128 0.0026929172 0.011682526 -13.830805 0 2700 -13.830805 -13.830805 0.0067354278 0.0089380811 0.011346554 -7.8352247e-05 -13.830805 0 2800 -13.830805 -13.830805 -8.858811e-05 0.00031636294 -9.1706142e-05 -0.00049042113 -13.830805 0 2811 -13.830805 -13.830805 5.1574148e-06 -7.2007806e-06 5.6363385e-05 -3.369036e-05 -13.830805 0 Loop time of 44.1577 on 1 procs for 2811 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.572697439 -13.8308045482 -13.8308045482 Force two-norm initial, final = 3.98374 3.33825e-07 Force max component initial, final = 3.8054 1.81651e-07 Final line search alpha, max atom move = 0.5 9.08257e-08 Iterations, force evaluations = 2811 5609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.912 | 41.912 | 41.912 | 0.0 | 94.92 Neigh | 1.3397 | 1.3397 | 1.3397 | 0.0 | 3.03 Comm | 0.30622 | 0.30622 | 0.30622 | 0.0 | 0.69 Output | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5986 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14136 ave 14136 max 14136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137526 ave 137526 max 137526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137526 Ave neighs/atom = 1185.57 Neighbor list builds = 731 Dangerous builds = 467 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2811 -13.570898 -13.570898 371.48026 77.59935 -133.95103 1170.7924 -13.570898 0 2900 -13.774307 -13.774307 -9.8853827 1.8049345 -22.267377 -9.1937059 -13.774307 0 3000 -13.776191 -13.776191 -0.074698335 -0.61319826 -0.31416497 0.70326823 -13.776191 0 3100 -13.77668 -13.77668 -0.16675121 0.21279085 -0.36438266 -0.34866183 -13.77668 0 3200 -13.777038 -13.777038 -6.7310299 -12.350919 1.472212 -9.3143825 -13.777038 0 3300 -13.80957 -13.80957 142.27245 98.79618 192.93832 135.08285 -13.80957 0 3400 -13.823343 -13.823343 -1.1684892 -1.78909 -1.2943685 -0.42200915 -13.823343 0 3500 -13.82858 -13.82858 -7.2725016 -7.5041318 1.2515993 -15.564972 -13.82858 0 3600 -13.830576 -13.830576 -2.9981309 -2.9406929 -5.926691 -0.12700883 -13.830576 0 3700 -13.83201 -13.83201 -0.69610161 -0.50365124 -0.46415411 -1.1204995 -13.83201 0 3800 -13.832564 -13.832564 2.1359242 4.5932861 1.1597265 0.65475983 -13.832564 0 3900 -13.832888 -13.832888 1.5790641 -2.5060315 1.632973 5.6102506 -13.832888 0 4000 -13.833591 -13.833591 -2.8726108 -6.0309365 -1.6005215 -0.98637428 -13.833591 0 4100 -13.833732 -13.833732 0.18361295 0.036480746 0.75606478 -0.24170669 -13.833732 0 4200 -13.833766 -13.833766 0.16771228 0.38489832 0.96809144 -0.84985291 -13.833766 0 4300 -13.833835 -13.833835 0.034684868 0.10032636 0.067175242 -0.063447001 -13.833835 0 4400 -13.833858 -13.833858 -0.1219925 -0.12034366 -0.17630472 -0.069329142 -13.833858 0 4500 -13.833859 -13.833859 -0.23627044 -0.12724018 -0.21907528 -0.36249587 -13.833859 0 4600 -13.833861 -13.833861 -0.0025385561 -0.01553485 -0.00068319362 0.0086023758 -13.833861 0 4700 -13.833861 -13.833861 0.004264059 -0.01975443 -0.094516261 0.12706287 -13.833861 0 4800 -13.833862 -13.833862 -0.081461416 -0.083390244 -0.0040631912 -0.15693081 -13.833862 0 4900 -13.833862 -13.833862 -0.013169552 0.0070684176 -0.043893606 -0.0026834683 -13.833862 0 5000 -13.833863 -13.833863 -0.018321408 0.17865215 -0.054237702 -0.17937867 -13.833863 0 5100 -13.833863 -13.833863 0.096743713 0.26802403 0.04376639 -0.02155928 -13.833863 0 5200 -13.833863 -13.833863 -0.0047674781 -0.0069833504 -0.0018528639 -0.0054662199 -13.833863 0 5300 -13.833863 -13.833863 0.01179492 0.011474103 0.01226285 0.011647806 -13.833863 0 5400 -13.833863 -13.833863 -0.00056914266 -0.001834458 -0.0026106861 0.0027377161 -13.833863 0 5500 -13.833863 -13.833863 -0.0020528022 -0.0012138049 -0.001547467 -0.0033971347 -13.833863 0 5600 -13.833863 -13.833863 0.00046252563 0.00092319317 0.0012306661 -0.00076628241 -13.833863 0 5700 -13.833863 -13.833863 0.00083897318 0.0011943588 -0.0014257208 0.0027482816 -13.833863 0 5800 -13.833863 -13.833863 0.00052563989 0.0023856713 -0.0011616833 0.00035293166 -13.833863 0 5900 -13.833863 -13.833863 -0.001760627 -0.00348385 -0.0022445921 0.00044656099 -13.833863 0 5974 -13.833863 -13.833863 -1.7796341e-07 9.8052281e-07 -8.5824542e-07 -6.5616763e-07 -13.833863 0 Loop time of 49.6079 on 1 procs for 3163 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5708980726 -13.8338630652 -13.8338630652 Force two-norm initial, final = 3.98577 3.76775e-07 Force max component initial, final = 3.78179 8.6322e-08 Final line search alpha, max atom move = 0.5 4.3161e-08 Iterations, force evaluations = 3163 6315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.29 | 47.29 | 47.29 | 0.0 | 95.33 Neigh | 1.3114 | 1.3114 | 1.3114 | 0.0 | 2.64 Comm | 0.33375 | 0.33375 | 0.33375 | 0.0 | 0.67 Output | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6723 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137926 ave 137926 max 137926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137926 Ave neighs/atom = 1189.02 Neighbor list builds = 724 Dangerous builds = 442 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5974 -13.833819 -13.833819 0.066797756 -1.9712513 1.9941019 0.17754258 -13.833819 0 6000 -13.833819 -13.833819 0.018174449 0.016440992 0.021545009 0.016537345 -13.833819 0 6100 -13.833819 -13.833819 -0.0017529391 -0.0051839809 0.0018061656 -0.0018810019 -13.833819 0 6200 -13.833819 -13.833819 6.1698349e-06 6.4409361e-05 -7.8138465e-05 3.2238609e-05 -13.833819 0 6300 -13.833819 -13.833819 0.00020425093 0.00044062569 2.050565e-05 0.00015162146 -13.833819 0 6329 -13.833819 -13.833819 1.1395425e-08 -4.3694395e-07 -1.0100801e-07 5.7213824e-07 -13.833819 0 Loop time of 5.43075 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.83381905 -13.8338193601 -13.8338193601 Force two-norm initial, final = 0.00907498 9.9065e-08 Force max component initial, final = 0.00644034 2.19974e-08 Final line search alpha, max atom move = 0.5 1.09987e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3271 | 5.3271 | 5.3271 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028551 | 0.028551 | 0.028551 | 0.0 | 0.53 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.01 Other | | 0.0746 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137921 ave 137921 max 137921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137921 Ave neighs/atom = 1188.97 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6329 -13.833691 -13.833691 0.19512443 -1.9484779 2.015664 0.51818719 -13.833691 0 6400 -13.833691 -13.833691 0.0065762652 -0.0044071726 0.0059558119 0.018180156 -13.833691 0 6500 -13.833691 -13.833691 -0.0066113736 -0.0024432892 -0.0096343403 -0.0077564914 -13.833691 0 6600 -13.833691 -13.833691 0.0017251845 0.0014092924 0.0026801994 0.0010860616 -13.833691 0 6691 -13.833691 -13.833691 -8.298243e-07 5.6773504e-05 -4.4009286e-05 -1.5253691e-05 -13.833691 0 Loop time of 5.51683 on 1 procs for 362 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.833690814 -13.8336912691 -13.8336912691 Force two-norm initial, final = 0.00921495 5.85131e-07 Force max component initial, final = 0.00650999 1.83371e-07 Final line search alpha, max atom move = 0.5 9.16855e-08 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.411 | 5.411 | 5.411 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029114 | 0.029114 | 0.029114 | 0.0 | 0.53 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.01 Other | | 0.07627 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137921 ave 137921 max 137921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137921 Ave neighs/atom = 1188.97 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6691 -13.833483 -13.833483 0.31651655 -1.9218034 2.0317521 0.83960096 -13.833483 0 6700 -13.833483 -13.833483 -0.045328852 0.017648906 -0.0084557983 -0.14517966 -13.833483 0 6800 -13.833484 -13.833484 -0.019209621 -0.0085299515 -0.023023577 -0.026075335 -13.833484 0 6900 -13.833484 -13.833484 -0.013413129 -0.013411124 -0.0017941035 -0.025034159 -13.833484 0 7000 -13.833484 -13.833484 -0.00096643595 -0.0019451348 0.00021376968 -0.0011679427 -13.833484 0 7100 -13.833484 -13.833484 0.00095895707 0.00068794483 0.00060913759 0.0015797888 -13.833484 0 7200 -13.833484 -13.833484 1.1665579e-05 1.3198614e-05 6.4880053e-05 -4.3081929e-05 -13.833484 0 7300 -13.833484 -13.833484 -2.8130895e-06 2.0510838e-06 -1.0447672e-06 -9.4455852e-06 -13.833484 0 7400 -13.833484 -13.833484 2.0181934e-10 4.5288993e-09 4.2867799e-09 -8.2102212e-09 -13.833484 0 Loop time of 10.8111 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8334828945 -13.8334836157 -13.8334836157 Force two-norm initial, final = 0.00944914 7.11683e-11 Force max component initial, final = 0.00656199 2.65166e-11 Final line search alpha, max atom move = 0.5 1.32583e-11 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.605 | 10.605 | 10.605 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05723 | 0.05723 | 0.05723 | 0.0 | 0.53 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.00 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.01 Other | | 0.1482 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137921 ave 137921 max 137921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137921 Ave neighs/atom = 1188.97 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7400 -13.8332 -13.8332 0.43047847 -1.8917736 2.0425091 1.1406999 -13.8332 0 7500 -13.833202 -13.833202 0.00088113029 0.0092322293 -0.0017436167 -0.0048452217 -13.833202 0 7600 -13.833202 -13.833202 7.0995912e-06 0.0098930237 -0.0047980525 -0.0050736724 -13.833202 0 7700 -13.833202 -13.833202 0.0007411093 0.00051503676 0.0015227423 0.00018554889 -13.833202 0 7800 -13.833202 -13.833202 -0.0004706388 -0.00066374782 -0.00094224329 0.00019407471 -13.833202 0 7900 -13.833202 -13.833202 -4.7175e-06 -2.265754e-05 -1.1616979e-06 9.6667375e-06 -13.833202 0 8000 -13.833202 -13.833202 1.8064337e-06 2.5342397e-06 3.1346426e-06 -2.4958133e-07 -13.833202 0 8100 -13.833202 -13.833202 9.7978333e-09 7.5975446e-08 -9.3033932e-09 -3.7278552e-08 -13.833202 0 8200 -13.833202 -13.833202 -3.7029875e-08 -9.301272e-08 -6.2687743e-08 4.4610839e-08 -13.833202 0 8300 -13.833202 -13.833202 -4.1003828e-08 -7.8289691e-08 -5.5969445e-08 1.124765e-08 -13.833202 0 8400 -13.833202 -13.833202 -1.3500241e-08 -2.0372842e-08 -1.575018e-08 -4.3777012e-09 -13.833202 0 8465 -13.833202 -13.833202 -2.6425338e-10 5.5180932e-10 -1.2334043e-09 -1.1116512e-10 -13.833202 0 Loop time of 16.2354 on 1 procs for 1065 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8332004517 -13.8332015333 -13.8332015333 Force two-norm initial, final = 0.00975009 1.00811e-11 Force max component initial, final = 0.00659679 3.98347e-12 Final line search alpha, max atom move = 0.5 1.99174e-12 Iterations, force evaluations = 1065 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.925 | 15.925 | 15.925 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085772 | 0.085772 | 0.085772 | 0.0 | 0.53 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.00 Modify | 0.001101 | 0.001101 | 0.001101 | 0.0 | 0.01 Other | | 0.2237 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137913 ave 137913 max 137913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137913 Ave neighs/atom = 1188.91 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8465 -13.832849 -13.832849 0.53663042 -1.8586204 2.0479019 1.4206098 -13.832849 0 8500 -13.83285 -13.83285 0.010183537 0.010652662 0.0088249003 0.011073048 -13.83285 0 8600 -13.83285 -13.83285 0.00077646805 0.00051847747 -0.003448144 0.0052590707 -13.83285 0 8700 -13.83285 -13.83285 2.0117636e-05 0.00036168739 4.9296089e-05 -0.00035063057 -13.83285 0 8800 -13.83285 -13.83285 1.8924163e-05 1.8311835e-05 3.7547927e-06 3.4705862e-05 -13.83285 0 8820 -13.83285 -13.83285 -2.339067e-09 -3.3113519e-07 3.945675e-07 -7.0449508e-08 -13.83285 0 Loop time of 5.42648 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8328488708 -13.8328503843 -13.8328503843 Force two-norm initial, final = 0.0100911 8.33117e-09 Force max component initial, final = 0.00661429 1.71104e-09 Final line search alpha, max atom move = 0.5 8.5552e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3228 | 5.3228 | 5.3228 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028614 | 0.028614 | 0.028614 | 0.0 | 0.53 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.01 Other | | 0.07453 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137865 ave 137865 max 137865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137865 Ave neighs/atom = 1188.49 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8820 -13.832434 -13.832434 0.63470535 -1.8227741 2.0481003 1.6787898 -13.832434 0 8900 -13.832436 -13.832436 -0.004719353 0.0072329165 -0.012169451 -0.0092215243 -13.832436 0 9000 -13.832436 -13.832436 -0.0016809508 -0.0033230452 -0.0042068043 0.0024869972 -13.832436 0 9100 -13.832436 -13.832436 -0.0010347029 -0.0018699286 -7.2573902e-05 -0.0011616062 -13.832436 0 9200 -13.832436 -13.832436 0.00019819925 -0.00042478317 0.00067394764 0.00034543327 -13.832436 0 9300 -13.832436 -13.832436 1.1825239e-05 4.6322729e-05 -3.5896665e-05 2.5049652e-05 -13.832436 0 9400 -13.832436 -13.832436 4.4105175e-06 3.4715e-06 1.1280386e-05 -1.5203331e-06 -13.832436 0 9500 -13.832436 -13.832436 1.7160595e-06 1.7328706e-06 1.0107628e-06 2.4045452e-06 -13.832436 0 9526 -13.832436 -13.832436 -1.7772942e-09 3.3142162e-07 -3.8352589e-07 4.6772388e-08 -13.832436 0 Loop time of 10.7779 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.832433689 -13.8324356821 -13.8324356821 Force two-norm initial, final = 0.0104502 7.51953e-09 Force max component initial, final = 0.00661504 1.47895e-09 Final line search alpha, max atom move = 0.5 7.39473e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.567 | 10.567 | 10.567 | 0.0 | 98.04 Neigh | 0.0036259 | 0.0036259 | 0.0036259 | 0.0 | 0.03 Comm | 0.056871 | 0.056871 | 0.056871 | 0.0 | 0.53 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.00 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.01 Other | | 0.1496 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137865 ave 137865 max 137865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137865 Ave neighs/atom = 1188.49 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9526 -13.831961 -13.831961 0.71045047 -1.8195951 2.0399496 1.9109969 -13.831961 0 9600 -13.831963 -13.831963 0.13320505 0.20964699 0.09488938 0.095078771 -13.831963 0 9700 -13.831963 -13.831963 -5.8201616e-05 -0.002558581 0.00093931749 0.0014446587 -13.831963 0 9800 -13.831963 -13.831963 -0.00061342841 0.002520704 -0.0041164582 -0.00024453108 -13.831963 0 9881 -13.831963 -13.831963 -7.2394565e-06 -5.938136e-06 -1.1149492e-05 -4.6307415e-06 -13.831963 0 Loop time of 5.41922 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.831960591 -13.8319630899 -13.8319630899 Force two-norm initial, final = 0.010856 9.29501e-07 Force max component initial, final = 0.00658883 1.66814e-07 Final line search alpha, max atom move = 0.5 8.3407e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3119 | 5.3119 | 5.3119 | 0.0 | 98.02 Neigh | 0.003613 | 0.003613 | 0.003613 | 0.0 | 0.07 Comm | 0.028661 | 0.028661 | 0.028661 | 0.0 | 0.53 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.01 Other | | 0.07459 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137817 ave 137817 max 137817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137817 Ave neighs/atom = 1188.08 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9881 -13.831435 -13.831435 0.80598606 -1.7446543 2.0336218 2.1289907 -13.831435 0 9900 -13.831438 -13.831438 0.23920831 0.22129134 0.21678825 0.27954532 -13.831438 0 10000 -13.831438 -13.831438 -0.0016840687 -0.019433319 0.031870256 -0.017489143 -13.831438 0 10100 -13.831438 -13.831438 0.00061369256 -0.0023613712 -0.00068549809 0.0048879469 -13.831438 0 10200 -13.831438 -13.831438 -0.00069498351 0.00048577196 -0.00089385393 -0.0016768686 -13.831438 0 10260 -13.831438 -13.831438 0.00037610493 0.00090444489 0.00015922369 6.4646215e-05 -13.831438 0 Loop time of 5.78005 on 1 procs for 379 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.831435193 -13.8314382031 -13.8314382031 Force two-norm initial, final = 0.0111541 3.02459e-06 Force max component initial, final = 0.00687657 2.92152e-06 Final line search alpha, max atom move = 1 2.92152e-06 Iterations, force evaluations = 379 757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6654 | 5.6654 | 5.6654 | 0.0 | 98.02 Neigh | 0.0036139 | 0.0036139 | 0.0036139 | 0.0 | 0.06 Comm | 0.030738 | 0.030738 | 0.030738 | 0.0 | 0.53 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.01 Other | | 0.07976 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137737 ave 137737 max 137737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137737 Ave neighs/atom = 1187.39 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10260 -13.830863 -13.830863 0.87963202 -1.7019341 2.0195964 2.3212338 -13.830863 0 10300 -13.830866 -13.830866 0.0058432869 -0.021866042 -0.074818514 0.11421442 -13.830866 0 10400 -13.830867 -13.830867 0.0019610187 0.014552194 0.0022676845 -0.010936822 -13.830867 0 10500 -13.830867 -13.830867 -0.00047309359 -0.0024708835 -0.00032067401 0.0013722768 -13.830867 0 10600 -13.830867 -13.830867 1.0222186e-05 4.2353553e-05 8.4320323e-06 -2.0119029e-05 -13.830867 0 10613 -13.830867 -13.830867 6.3622257e-07 1.0957341e-07 2.7544013e-07 1.5236542e-06 -13.830867 0 Loop time of 5.40432 on 1 procs for 353 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8308630035 -13.8308665184 -13.8308665184 Force two-norm initial, final = 0.0114731 1.62108e-08 Force max component initial, final = 0.00749768 4.92143e-09 Final line search alpha, max atom move = 0.5 2.46071e-09 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2967 | 5.2967 | 5.2967 | 0.0 | 98.01 Neigh | 0.0036521 | 0.0036521 | 0.0036521 | 0.0 | 0.07 Comm | 0.028881 | 0.028881 | 0.028881 | 0.0 | 0.53 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.01 Other | | 0.07456 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137737 ave 137737 max 137737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137737 Ave neighs/atom = 1187.39 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10613 -13.83025 -13.83025 0.94434315 -1.6596639 2.000925 2.4917684 -13.83025 0 10700 -13.830253 -13.830253 0.0043975324 0.101642 -0.022420901 -0.066028498 -13.830253 0 10800 -13.830253 -13.830253 0.0071609673 0.0030566267 0.0015761119 0.016850163 -13.830253 0 10900 -13.830253 -13.830253 -0.0023008579 -0.0028032054 -0.0015682019 -0.0025311665 -13.830253 0 11000 -13.830253 -13.830253 -0.0022086723 0.0006886242 -0.0033307016 -0.0039839394 -13.830253 0 11100 -13.830253 -13.830253 -0.00018255194 -0.00027512982 -0.00042209805 0.00014957207 -13.830253 0 11200 -13.830253 -13.830253 -0.0011662317 -0.00189527 -0.0003132632 -0.001290162 -13.830253 0 11300 -13.830253 -13.830253 -0.00017416923 -0.00019531239 -7.0300711e-05 -0.0002568946 -13.830253 0 11319 -13.830253 -13.830253 -2.6495728e-06 4.4680631e-06 -6.8753465e-06 -5.5414349e-06 -13.830253 0 Loop time of 10.7645 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8302495033 -13.8302534977 -13.8302534977 Force two-norm initial, final = 0.0117616 8.45301e-07 Force max component initial, final = 0.00804872 2.00289e-07 Final line search alpha, max atom move = 0.5 1.00145e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.555 | 10.555 | 10.555 | 0.0 | 98.05 Neigh | 0.0036201 | 0.0036201 | 0.0036201 | 0.0 | 0.03 Comm | 0.05696 | 0.05696 | 0.05696 | 0.0 | 0.53 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.01 Other | | 0.1481 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137737 ave 137737 max 137737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137737 Ave neighs/atom = 1187.39 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11319 -13.8296 -13.8296 1.0014187 -1.6153962 1.9783661 2.6412863 -13.8296 0 11400 -13.829604 -13.829604 0.17615601 0.14604239 0.29707875 0.085346899 -13.829604 0 11500 -13.829604 -13.829604 -0.0043213628 0.05328505 -0.038750786 -0.027498353 -13.829604 0 11600 -13.829604 -13.829604 -0.00013266387 0.00094431448 -0.002008237 0.00066593085 -13.829604 0 11700 -13.829604 -13.829604 -0.0017189344 -0.0041075802 -0.0038615983 0.0028123754 -13.829604 0 11800 -13.829604 -13.829604 -0.00090365601 -0.00323447 0.0010953902 -0.00057188824 -13.829604 0 11900 -13.829604 -13.829604 -0.00047871619 -0.0002265074 -0.0002189212 -0.00099071998 -13.829604 0 12000 -13.829604 -13.829604 -0.00013006741 -0.00010082607 -0.00032995664 4.0580473e-05 -13.829604 0 12086 -13.829604 -13.829604 -3.4990257e-05 -1.254192e-06 -0.00014306091 3.934433e-05 -13.829604 0 Loop time of 11.7086 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.8296000264 -13.8296044639 -13.8296044639 Force two-norm initial, final = 0.0120112 5.94711e-07 Force max component initial, final = 0.00853192 4.62117e-07 Final line search alpha, max atom move = 0.5 2.31058e-07 Iterations, force evaluations = 767 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.476 | 11.476 | 11.476 | 0.0 | 98.02 Neigh | 0.0072558 | 0.0072558 | 0.0072558 | 0.0 | 0.06 Comm | 0.062269 | 0.062269 | 0.062269 | 0.0 | 0.53 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.01 Other | | 0.1618 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137689 ave 137689 max 137689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137689 Ave neighs/atom = 1186.97 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12086 -13.82892 -13.82892 1.029498 -1.5736536 1.9494953 2.7126523 -13.82892 0 12100 -13.828924 -13.828924 -0.16149977 -0.31194145 0.015709181 -0.18826705 -13.828924 0 12200 -13.828925 -13.828925 -0.086273947 -0.053954222 -0.083015005 -0.12185261 -13.828925 0 12300 -13.828925 -13.828925 -0.00078970605 0.013665867 -0.01538928 -0.00064570518 -13.828925 0 12400 -13.828925 -13.828925 0.0014751095 0.0052657787 -0.0018753564 0.0010349061 -13.828925 0 12500 -13.828925 -13.828925 0.0005537086 -9.0008966e-05 0.00051895622 0.0012321785 -13.828925 0 12600 -13.828925 -13.828925 0.00017913349 3.843883e-05 0.00042670266 7.2258984e-05 -13.828925 0 12700 -13.828925 -13.828925 1.6725263e-05 3.362246e-05 -4.6574517e-06 2.1210781e-05 -13.828925 0 12792 -13.828925 -13.828925 -1.8657742e-09 -1.1253989e-08 3.1021495e-09 2.5545166e-09 -13.828925 0 Loop time of 10.7625 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8289199182 -13.8289247199 -13.8289247199 Force two-norm initial, final = 0.012084 5.60463e-09 Force max component initial, final = 0.00876271 1.43176e-09 Final line search alpha, max atom move = 0.5 7.1588e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.55 | 10.55 | 10.55 | 0.0 | 98.02 Neigh | 0.007256 | 0.007256 | 0.007256 | 0.0 | 0.07 Comm | 0.056967 | 0.056967 | 0.056967 | 0.0 | 0.53 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.01 Other | | 0.1475 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137689 ave 137689 max 137689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137689 Ave neighs/atom = 1186.97 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12792 -13.828214 -13.828214 1.1204143 -1.475113 1.9252791 2.9110769 -13.828214 0 12800 -13.828218 -13.828218 -0.027092028 0.08568799 -0.24449634 0.077532268 -13.828218 0 12900 -13.828219 -13.828219 0.068983718 0.086957253 -0.059541054 0.17953495 -13.828219 0 13000 -13.828219 -13.828219 0.036350103 0.016202257 0.00052099274 0.09232706 -13.828219 0 13100 -13.828219 -13.828219 0.016719659 0.018703314 0.0011727436 0.030282917 -13.828219 0 13200 -13.828219 -13.828219 0.0017994368 -0.0019388943 0.0041369158 0.0032002888 -13.828219 0 13300 -13.828219 -13.828219 1.9908106e-05 4.4544396e-05 -1.1664542e-05 2.6844464e-05 -13.828219 0 13400 -13.828219 -13.828219 8.629799e-08 1.7471685e-07 -4.9374281e-08 1.335514e-07 -13.828219 0 13500 -13.828219 -13.828219 1.7440003e-09 1.369887e-09 2.0618516e-09 1.8002623e-09 -13.828219 0 13600 -13.828219 -13.828219 -1.0942819e-09 -3.4971123e-09 2.2312072e-09 -2.0169406e-09 -13.828219 0 13617 -13.828219 -13.828219 -2.01156e-09 -3.4996993e-09 1.7886174e-09 -4.3235981e-09 -13.828219 0 Loop time of 12.6245 on 1 procs for 825 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8282140592 -13.8282192713 -13.8282192713 Force two-norm initial, final = 0.0124043 1.90246e-11 Force max component initial, final = 0.00940397 1.39669e-11 Final line search alpha, max atom move = 1 1.39669e-11 Iterations, force evaluations = 825 1647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.377 | 12.377 | 12.377 | 0.0 | 98.04 Neigh | 0.0072088 | 0.0072088 | 0.0072088 | 0.0 | 0.06 Comm | 0.066478 | 0.066478 | 0.066478 | 0.0 | 0.53 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.00 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.01 Other | | 0.1727 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137689 ave 137689 max 137689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137689 Ave neighs/atom = 1186.97 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13617 -13.827487 -13.827487 1.1267518 -1.4788592 1.8892927 2.9698219 -13.827487 0 13700 -13.827493 -13.827493 0.037232949 -0.1158027 0.14942762 0.078073923 -13.827493 0 13800 -13.827493 -13.827493 0.012626252 0.043689442 -0.017973214 0.012162527 -13.827493 0 13900 -13.827493 -13.827493 0.0024922208 -6.172931e-05 0.0075470997 -8.7080831e-06 -13.827493 0 14000 -13.827493 -13.827493 0.0015662493 0.004223365 -0.0063847005 0.0068600833 -13.827493 0 14100 -13.827493 -13.827493 4.3036328e-05 0.00074086442 -0.00040691631 -0.00020483912 -13.827493 0 14200 -13.827493 -13.827493 0.00055463886 -0.00028456772 0.0018791915 6.9292773e-05 -13.827493 0 14300 -13.827493 -13.827493 0.00010986538 7.0178807e-05 1.6982376e-05 0.00024243497 -13.827493 0 14326 -13.827493 -13.827493 7.2722931e-08 -3.7504432e-06 -2.7786781e-06 6.7472901e-06 -13.827493 0 Loop time of 10.8204 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8274873245 -13.8274928081 -13.8274928081 Force two-norm initial, final = 0.0125063 9.26542e-08 Force max component initial, final = 0.00959405 2.29345e-08 Final line search alpha, max atom move = 0.5 1.14673e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.607 | 10.607 | 10.607 | 0.0 | 98.03 Neigh | 0.0072348 | 0.0072348 | 0.0072348 | 0.0 | 0.07 Comm | 0.05696 | 0.05696 | 0.05696 | 0.0 | 0.53 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.01 Other | | 0.1478 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137609 ave 137609 max 137609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137609 Ave neighs/atom = 1186.28 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14326 -13.826744 -13.826744 1.1544452 -1.4324665 1.8534478 3.0423544 -13.826744 0 14400 -13.82675 -13.82675 0.09393261 0.30859271 0.022010219 -0.048805099 -13.82675 0 14500 -13.82675 -13.82675 0.00067999152 0.00055322338 -0.01183617 0.013322921 -13.82675 0 14600 -13.82675 -13.82675 0.0008086592 0.0019903511 -0.0032976506 0.0037332771 -13.82675 0 14700 -13.82675 -13.82675 -5.2018611e-05 0.00017121449 -0.00032741793 1.4760766e-07 -13.82675 0 14800 -13.82675 -13.82675 -1.8812446e-05 -0.00017827055 0.0002289728 -0.00010713959 -13.82675 0 14900 -13.82675 -13.82675 1.9682464e-07 3.2020683e-07 -1.4603397e-07 4.1630108e-07 -13.82675 0 15000 -13.82675 -13.82675 -3.8419572e-09 -6.0981846e-09 3.4166845e-09 -8.8443714e-09 -13.82675 0 15031 -13.82675 -13.82675 3.6787631e-10 1.8070012e-09 -4.4823683e-09 3.7789961e-09 -13.82675 0 Loop time of 10.7651 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8267439098 -13.8267496312 -13.8267496312 Force two-norm initial, final = 0.0125842 3.07966e-11 Force max component initial, final = 0.0098287 1.4481e-11 Final line search alpha, max atom move = 0.5 7.24049e-12 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.549 | 10.549 | 10.549 | 0.0 | 97.99 Neigh | 0.01083 | 0.01083 | 0.01083 | 0.0 | 0.10 Comm | 0.056902 | 0.056902 | 0.056902 | 0.0 | 0.53 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.00 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.01 Other | | 0.1472 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137609 ave 137609 max 137609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137609 Ave neighs/atom = 1186.28 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 : 15031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15031 -13.825988 -13.825988 1.1756042 -1.3859615 1.8149821 3.0977919 -13.825988 0 15100 -13.825994 -13.825994 0.07743068 0.0544332 0.064720955 0.11313789 -13.825994 0 15200 -13.825994 -13.825994 -0.020402116 -0.030860484 -0.0072690338 -0.023076829 -13.825994 0 15300 -13.825994 -13.825994 -0.0005112491 0.0061128567 -0.0079236841 0.0002770801 -13.825994 0 15400 -13.825994 -13.825994 0.004379755 0.0088213839 0.0072748185 -0.0029569374 -13.825994 0 15500 -13.825994 -13.825994 -0.0013166665 -0.0013479891 -0.0027342887 0.00013227842 -13.825994 0 15600 -13.825994 -13.825994 0.00053979082 0.000225311 0.00081421296 0.00057984852 -13.825994 0 15700 -13.825994 -13.825994 -3.6956596e-05 -1.7274248e-05 -3.0440615e-05 -6.3154926e-05 -13.825994 0 15737 -13.825994 -13.825994 -1.2335549e-08 2.6229279e-08 5.7797104e-08 -1.2103303e-07 -13.825994 0 Loop time of 10.7599 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8259880762 -13.825993978 -13.825993978 Force two-norm initial, final = 0.012619 2.69389e-08 Force max component initial, final = 0.0100081 5.44705e-09 Final line search alpha, max atom move = 0.5 2.72352e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.544 | 10.544 | 10.544 | 0.0 | 97.99 Neigh | 0.010803 | 0.010803 | 0.010803 | 0.0 | 0.10 Comm | 0.056834 | 0.056834 | 0.056834 | 0.0 | 0.53 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.00 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.01 Other | | 0.1473 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137609 ave 137609 max 137609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137609 Ave neighs/atom = 1186.28 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 : 15737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15737 -13.825224 -13.825224 1.1905853 -1.3394806 1.7741461 3.1370905 -13.825224 0 15800 -13.82523 -13.82523 -0.00050717906 -0.00088875412 -0.0025652587 0.0019324757 -13.82523 0 15900 -13.82523 -13.82523 0.012357161 0.019422696 0.018940976 -0.0012921892 -13.82523 0 16000 -13.82523 -13.82523 -0.0044724292 -0.0013289193 0.0055566419 -0.01764501 -13.82523 0 16100 -13.82523 -13.82523 -0.00015158035 -0.00058054317 -0.00044603989 0.00057184201 -13.82523 0 16200 -13.82523 -13.82523 -1.2377492e-05 0.00021761094 5.6214997e-05 -0.00031095841 -13.82523 0 16300 -13.82523 -13.82523 -8.8160077e-05 -0.00016345658 -4.3648519e-05 -5.7375128e-05 -13.82523 0 16400 -13.82523 -13.82523 3.9998088e-05 4.3020895e-05 1.8859174e-05 5.8114194e-05 -13.82523 0 16444 -13.82523 -13.82523 1.6089284e-08 2.1750222e-08 5.5979165e-08 -2.9461535e-08 -13.82523 0 Loop time of 10.7678 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8252238089 -13.8252298336 -13.8252298336 Force two-norm initial, final = 0.012612 9.23332e-09 Force max component initial, final = 0.0101355 2.2313e-09 Final line search alpha, max atom move = 0.5 1.11565e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.551 | 10.551 | 10.551 | 0.0 | 97.99 Neigh | 0.01087 | 0.01087 | 0.01087 | 0.0 | 0.10 Comm | 0.056957 | 0.056957 | 0.056957 | 0.0 | 0.53 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.01 Other | | 0.1475 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137641 ave 137641 max 137641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137641 Ave neighs/atom = 1186.56 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 : 16444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16444 -13.824455 -13.824455 1.1997511 -1.2931273 1.7311908 3.1611897 -13.824455 0 16500 -13.824461 -13.824461 -0.042344792 0.046155984 -0.024536569 -0.14865379 -13.824461 0 16600 -13.824461 -13.824461 -0.0036698664 -0.019815475 0.0055579118 0.0032479637 -13.824461 0 16700 -13.824461 -13.824461 0.0030012099 0.0085996936 -0.0012145786 0.0016185146 -13.824461 0 16800 -13.824461 -13.824461 -8.1083666e-06 -8.5039817e-06 -8.5459202e-06 -7.2751979e-06 -13.824461 0 16900 -13.824461 -13.824461 1.6426355e-06 4.9518645e-07 1.317971e-07 4.3009229e-06 -13.824461 0 17000 -13.824461 -13.824461 -2.5206904e-07 -6.2230892e-08 -2.8460427e-07 -4.0937197e-07 -13.824461 0 17100 -13.824461 -13.824461 1.4556018e-11 -2.7339211e-11 1.0869796e-10 -3.7690697e-11 -13.824461 0 17124 -13.824461 -13.824461 -7.6124267e-11 -5.4162222e-11 3.8586739e-11 -2.1279732e-10 -13.824461 0 Loop time of 10.3466 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.824454838 -13.8244609304 -13.8244609304 Force two-norm initial, final = 0.0125648 8.61917e-13 Force max component initial, final = 0.0102137 6.87534e-13 Final line search alpha, max atom move = 1 6.87534e-13 Iterations, force evaluations = 680 1357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.139 | 10.139 | 10.139 | 0.0 | 97.99 Neigh | 0.010884 | 0.010884 | 0.010884 | 0.0 | 0.11 Comm | 0.054668 | 0.054668 | 0.054668 | 0.0 | 0.53 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.00 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.01 Other | | 0.1414 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137545 ave 137545 max 137545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137545 Ave neighs/atom = 1185.73 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 : 17124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17124 -13.823685 -13.823685 1.2034628 -1.2469909 1.6863496 3.1710298 -13.823685 0 17200 -13.82369 -13.82369 -0.024244362 -0.027718393 -0.10430157 0.059286883 -13.82369 0 17300 -13.823691 -13.823691 0.00065191814 0.022742357 -0.071625155 0.050838552 -13.823691 0 17400 -13.823691 -13.823691 0.031085045 0.046572146 0.010960346 0.035722641 -13.823691 0 17500 -13.823691 -13.823691 -0.0071417251 0.0011275043 -0.0065523323 -0.016000347 -13.823691 0 17600 -13.823691 -13.823691 0.0011229059 0.0026738387 0.00036767317 0.00032720572 -13.823691 0 17700 -13.823691 -13.823691 0.00036938888 0.001443055 -0.00023993498 -9.4953368e-05 -13.823691 0 17800 -13.823691 -13.823691 5.4036135e-06 3.2205017e-05 -5.493749e-06 -1.0500427e-05 -13.823691 0 17900 -13.823691 -13.823691 1.67385e-07 2.4337183e-07 2.5073594e-07 8.0472163e-09 -13.823691 0 18000 -13.823691 -13.823691 5.1810976e-08 4.4276727e-08 1.109059e-07 2.5029597e-10 -13.823691 0 18018 -13.823691 -13.823691 -7.7021381e-09 -1.4514683e-08 -7.0193995e-09 -1.5723315e-09 -13.823691 0 Loop time of 13.6206 on 1 procs for 894 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.823684643 -13.8236907501 -13.8236907501 Force two-norm initial, final = 0.0124793 7.14358e-11 Force max component initial, final = 0.0102458 4.69011e-11 Final line search alpha, max atom move = 0.5 2.34505e-11 Iterations, force evaluations = 894 1785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.351 | 13.351 | 13.351 | 0.0 | 98.02 Neigh | 0.010773 | 0.010773 | 0.010773 | 0.0 | 0.08 Comm | 0.072015 | 0.072015 | 0.072015 | 0.0 | 0.53 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.01 Other | | 0.1861 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137545 ave 137545 max 137545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137545 Ave neighs/atom = 1185.73 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 : 18018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18018 -13.822916 -13.822916 1.2020775 -1.2011448 1.6398411 3.167536 -13.822916 0 18100 -13.822922 -13.822922 -0.17923921 -0.05426039 -0.35261804 -0.1308392 -13.822922 0 18200 -13.822922 -13.822922 0.018877551 0.079278953 -0.052534903 0.029888603 -13.822922 0 18300 -13.822923 -13.822923 0.011491052 0.015238915 -0.011921848 0.031156088 -13.822923 0 18400 -13.822923 -13.822923 -0.0056038729 0.011545151 -0.007813749 -0.020543021 -13.822923 0 18500 -13.822923 -13.822923 -0.0048164533 -0.0060341293 -0.0028949886 -0.0055202421 -13.822923 0 18600 -13.822923 -13.822923 -0.0015108476 -0.0013531134 -0.0044265965 0.001247167 -13.822923 0 18700 -13.822923 -13.822923 0.0002869867 -0.00063108215 0.00027429503 0.0012177472 -13.822923 0 18724 -13.822923 -13.822923 2.5001658e-06 2.4039334e-06 2.7477108e-06 2.3488531e-06 -13.822923 0 Loop time of 10.7692 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8229164571 -13.8229225298 -13.8229225298 Force two-norm initial, final = 0.0123573 1.58138e-07 Force max component initial, final = 0.0102349 3.29066e-08 Final line search alpha, max atom move = 0.5 1.64533e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.553 | 10.553 | 10.553 | 0.0 | 97.99 Neigh | 0.010828 | 0.010828 | 0.010828 | 0.0 | 0.10 Comm | 0.057105 | 0.057105 | 0.057105 | 0.0 | 0.53 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.01 Other | | 0.1474 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137513 ave 137513 max 137513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137513 Ave neighs/atom = 1185.46 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 : 18724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18724 -13.822153 -13.822153 1.1959468 -1.1556465 1.5918719 3.1516148 -13.822153 0 18800 -13.822159 -13.822159 -0.015212821 -0.044666648 0.062043139 -0.063014953 -13.822159 0 18900 -13.822159 -13.822159 -0.010583631 0.021774485 -0.078477672 0.024952295 -13.822159 0 19000 -13.822159 -13.822159 0.0065991197 0.012890063 0.0060783185 0.00082897755 -13.822159 0 19100 -13.822159 -13.822159 0.0048359656 0.0055703359 0.0081594856 0.00077807542 -13.822159 0 19200 -13.822159 -13.822159 -0.0015909519 -0.002568302 -0.0037792309 0.0015746773 -13.822159 0 19300 -13.822159 -13.822159 6.6751455e-05 0.00014329424 0.00018234487 -0.00012538474 -13.822159 0 19400 -13.822159 -13.822159 -1.1217182e-06 -2.1713265e-06 -2.8373121e-06 1.643484e-06 -13.822159 0 19429 -13.822159 -13.822159 4.4345019e-08 -3.4031319e-07 6.6852465e-07 -1.951764e-07 -13.822159 0 Loop time of 10.7758 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.822153275 -13.8221592682 -13.8221592682 Force two-norm initial, final = 0.0122011 2.92793e-09 Force max component initial, final = 0.0101839 2.16026e-09 Final line search alpha, max atom move = 0.5 1.08013e-09 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.56 | 10.56 | 10.56 | 0.0 | 98.00 Neigh | 0.010829 | 0.010829 | 0.010829 | 0.0 | 0.10 Comm | 0.056929 | 0.056929 | 0.056929 | 0.0 | 0.53 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.01 Other | | 0.1471 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137489 ave 137489 max 137489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137489 Ave neighs/atom = 1185.25 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19429 -13.821398 -13.821398 1.1853988 -1.1105481 1.5426182 3.1241262 -13.821398 0 19500 -13.821403 -13.821403 0.17547509 0.16326874 0.13551512 0.2276414 -13.821403 0 19600 -13.821404 -13.821404 0.057434273 0.040817343 0.069843344 0.061642132 -13.821404 0 19700 -13.821404 -13.821404 0.022625375 0.05424296 -0.023168787 0.036801953 -13.821404 0 19800 -13.821404 -13.821404 0.0015119626 -0.019993066 -0.0052712428 0.029800196 -13.821404 0 19900 -13.821404 -13.821404 0.0008165317 0.001049388 0.0006307092 0.00076949789 -13.821404 0 20000 -13.821404 -13.821404 7.2268954e-05 -2.4002879e-05 -0.00023678729 0.00047759703 -13.821404 0 20100 -13.821404 -13.821404 -5.8228748e-05 -0.00015139655 -2.9838999e-05 6.5493059e-06 -13.821404 0 20138 -13.821404 -13.821404 1.5677243e-07 -1.5606372e-06 -1.4209936e-06 3.4519481e-06 -13.821404 0 Loop time of 10.8192 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8213978645 -13.8214037359 -13.8214037359 Force two-norm initial, final = 0.0120127 6.71201e-08 Force max component initial, final = 0.0100954 1.31522e-08 Final line search alpha, max atom move = 0.5 6.57609e-09 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.606 | 10.606 | 10.606 | 0.0 | 98.03 Neigh | 0.0072122 | 0.0072122 | 0.0072122 | 0.0 | 0.07 Comm | 0.05708 | 0.05708 | 0.05708 | 0.0 | 0.53 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.00 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.01 Other | | 0.1477 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137489 ave 137489 max 137489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137489 Ave neighs/atom = 1185.25 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20138 -13.820653 -13.820653 1.2128602 -1.0505696 1.4966751 3.192475 -13.820653 0 20200 -13.820658 -13.820658 0.0011598047 -0.025265609 -0.033067881 0.061812904 -13.820658 0 20300 -13.820659 -13.820659 -0.0041376463 0.011062359 -0.006390163 -0.017085135 -13.820659 0 20400 -13.820659 -13.820659 0.025983296 0.0019562427 0.01528254 0.060711106 -13.820659 0 20500 -13.820659 -13.820659 0.019944483 0.033136 0.011288817 0.015408633 -13.820659 0 20600 -13.820659 -13.820659 0.0001050978 -0.00026567702 -0.00012182254 0.00070279296 -13.820659 0 20700 -13.820659 -13.820659 6.9859754e-06 1.7145665e-05 1.3469712e-05 -9.6574508e-06 -13.820659 0 20800 -13.820659 -13.820659 -2.4877158e-06 -2.7981821e-06 -2.8325036e-06 -1.8324616e-06 -13.820659 0 20900 -13.820659 -13.820659 -1.6379881e-07 -3.5525992e-07 -2.7959232e-07 1.434558e-07 -13.820659 0 21000 -13.820659 -13.820659 1.2399396e-09 3.5906973e-09 2.4360506e-09 -2.3069292e-09 -13.820659 0 21081 -13.820659 -13.820659 1.2243475e-10 5.3999119e-10 1.2625688e-10 -2.9894383e-10 -13.820659 0 Loop time of 14.3394 on 1 procs for 943 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8206528191 -13.8206586016 -13.8206586016 Force two-norm initial, final = 0.0120787 2.11792e-12 Force max component initial, final = 0.0103166 1.74511e-12 Final line search alpha, max atom move = 1 1.74511e-12 Iterations, force evaluations = 943 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.059 | 14.059 | 14.059 | 0.0 | 98.04 Neigh | 0.0071883 | 0.0071883 | 0.0071883 | 0.0 | 0.05 Comm | 0.07568 | 0.07568 | 0.07568 | 0.0 | 0.53 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.00 Modify | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.01 Other | | 0.1965 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21081 -13.819921 -13.819921 1.1521683 -1.0215225 1.4408001 3.0372274 -13.819921 0 21100 -13.819926 -13.819926 0.0078696346 -0.16007835 0.14221257 0.041474688 -13.819926 0 21200 -13.819926 -13.819926 0.010501175 0.1151122 -0.14146793 0.057859263 -13.819926 0 21300 -13.819926 -13.819926 0.032453167 0.077828351 -0.025570565 0.045101716 -13.819926 0 21400 -13.819926 -13.819926 0.043231483 0.065464794 0.029973608 0.034256045 -13.819926 0 21500 -13.819926 -13.819926 -6.6581256e-05 0.00034444198 -0.0011163013 0.00057211555 -13.819926 0 21600 -13.819926 -13.819926 0.00030886623 0.00026671123 0.00035459961 0.00030528785 -13.819926 0 21649 -13.819926 -13.819926 0.00013599979 0.00010595482 0.00018724869 0.00011479586 -13.819926 0 Loop time of 8.64778 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 = -13.8199206737 -13.8199261957 -13.8199261957 Force two-norm initial, final = 0.0115457 7.89144e-07 Force max component initial, final = 0.0098153 6.05139e-07 Final line search alpha, max atom move = 1 6.05139e-07 Iterations, force evaluations = 568 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4758 | 8.4758 | 8.4758 | 0.0 | 98.01 Neigh | 0.0072188 | 0.0072188 | 0.0072188 | 0.0 | 0.08 Comm | 0.045738 | 0.045738 | 0.045738 | 0.0 | 0.53 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.00 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.01 Other | | 0.1182 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21649 -13.819203 -13.819203 1.1304201 -0.97768807 1.3888798 2.9800686 -13.819203 0 21700 -13.819208 -13.819208 0.1975769 0.15029442 0.35974718 0.082689109 -13.819208 0 21800 -13.819209 -13.819209 0.0059691082 -0.020099558 0.10652012 -0.068513237 -13.819209 0 21900 -13.819209 -13.819209 -0.014020873 -0.024638609 -0.0054373497 -0.011986659 -13.819209 0 22000 -13.819209 -13.819209 -0.0033446695 -0.0041701003 -0.002535088 -0.0033288201 -13.819209 0 22100 -13.819209 -13.819209 0.00069807818 -0.0011708947 0.00061086209 0.0026542671 -13.819209 0 22200 -13.819209 -13.819209 -0.0010427479 -0.0019604985 -0.0003303657 -0.00083737934 -13.819209 0 22300 -13.819209 -13.819209 -0.00016948156 -7.1531428e-05 -0.00022585445 -0.00021105879 -13.819209 0 22355 -13.819209 -13.819209 -1.5750906e-08 -2.1037631e-07 -4.8554363e-09 1.6797902e-07 -13.819209 0 Loop time of 10.7524 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.819203258 -13.8192085614 -13.8192085614 Force two-norm initial, final = 0.0112738 5.50516e-08 Force max component initial, final = 0.00963092 1.07272e-08 Final line search alpha, max atom move = 0.5 5.36361e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.54 | 10.54 | 10.54 | 0.0 | 98.03 Neigh | 0.0072262 | 0.0072262 | 0.0072262 | 0.0 | 0.07 Comm | 0.056796 | 0.056796 | 0.056796 | 0.0 | 0.53 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.01 Other | | 0.1473 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22355 -13.818503 -13.818503 1.1051991 -0.93455325 1.3359054 2.9142452 -13.818503 0 22400 -13.818507 -13.818507 0.016813274 -0.022309273 0.050242265 0.02250683 -13.818507 0 22500 -13.818508 -13.818508 0.016358389 0.0015319359 0.034117581 0.013425651 -13.818508 0 22600 -13.818508 -13.818508 -0.0040539862 -0.0076383393 -0.0036987468 -0.00082487238 -13.818508 0 22700 -13.818508 -13.818508 0.00053641554 -0.00032105888 0.00091474723 0.0010155583 -13.818508 0 22800 -13.818508 -13.818508 -0.00016544807 -8.5646499e-05 -0.00011177717 -0.00029892053 -13.818508 0 22900 -13.818508 -13.818508 2.0678956e-08 2.5014713e-08 2.3946218e-08 1.3075937e-08 -13.818508 0 23000 -13.818508 -13.818508 7.3397399e-10 2.3646486e-10 5.3088862e-10 1.4345685e-09 -13.818508 0 23037 -13.818508 -13.818508 -7.7249007e-11 -7.5558318e-11 -9.4836584e-11 -6.1352119e-11 -13.818508 0 Loop time of 10.3892 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 = -13.8185026014 -13.8185076626 -13.8185076626 Force two-norm initial, final = 0.0109769 5.50441e-13 Force max component initial, final = 0.00941852 3.06509e-13 Final line search alpha, max atom move = 1 3.06509e-13 Iterations, force evaluations = 682 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.184 | 10.184 | 10.184 | 0.0 | 98.02 Neigh | 0.0072181 | 0.0072181 | 0.0072181 | 0.0 | 0.07 Comm | 0.054984 | 0.054984 | 0.054984 | 0.0 | 0.53 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.01 Other | | 0.1422 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137361 ave 137361 max 137361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137361 Ave neighs/atom = 1184.15 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23037 -13.81782 -13.81782 1.0771771 -0.89180481 1.2825542 2.840782 -13.81782 0 23100 -13.817825 -13.817825 -0.011166255 0.046107127 -0.04945332 -0.030152571 -13.817825 0 23200 -13.817825 -13.817825 -0.0046906884 -0.028199674 0.010823361 0.003304248 -13.817825 0 23300 -13.817825 -13.817825 -0.00011863482 -0.00022322094 -2.3894857e-05 -0.00010878867 -13.817825 0 23392 -13.817825 -13.817825 -1.5170853e-08 -8.3680719e-09 -2.1126023e-08 -1.6018463e-08 -13.817825 0 Loop time of 5.41709 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8178204905 -13.8178252906 -13.8178252906 Force two-norm initial, final = 0.0106584 6.87822e-09 Force max component initial, final = 0.00918141 1.94933e-09 Final line search alpha, max atom move = 0.5 9.74665e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3063 | 5.3063 | 5.3063 | 0.0 | 97.96 Neigh | 0.007247 | 0.007247 | 0.007247 | 0.0 | 0.13 Comm | 0.028819 | 0.028819 | 0.028819 | 0.0 | 0.53 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.01 Other | | 0.07424 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137377 ave 137377 max 137377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137377 Ave neighs/atom = 1184.28 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23392 -13.817159 -13.817159 1.0464644 -0.84954849 1.22874 2.7602018 -13.817159 0 23400 -13.817162 -13.817162 0.060113288 0.062838379 -0.061658987 0.17916047 -13.817162 0 23500 -13.817163 -13.817163 -0.0017054817 -0.0041536136 -0.036203011 0.035240179 -13.817163 0 23600 -13.817163 -13.817163 -0.0071764332 0.0041162298 -0.0073276813 -0.018317848 -13.817163 0 23700 -13.817163 -13.817163 -0.0094535792 -0.0097031365 -0.022510897 0.0038532962 -13.817163 0 23800 -13.817163 -13.817163 0.00060167046 0.00072524247 0.0011583478 -7.8578878e-05 -13.817163 0 23900 -13.817163 -13.817163 0.00042362446 0.00042082738 0.0012379985 -0.0003879525 -13.817163 0 24000 -13.817163 -13.817163 0.00017055958 0.00058101521 -4.0857549e-05 -2.8478903e-05 -13.817163 0 24098 -13.817163 -13.817163 -4.1216062e-09 -1.8360643e-08 -4.3063241e-09 1.0302148e-08 -13.817163 0 Loop time of 10.7457 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8171585523 -13.8171630758 -13.8171630758 Force two-norm initial, final = 0.0103196 1.01175e-08 Force max component initial, final = 0.00892127 2.25244e-09 Final line search alpha, max atom move = 0.5 1.12622e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.534 | 10.534 | 10.534 | 0.0 | 98.03 Neigh | 0.0072291 | 0.0072291 | 0.0072291 | 0.0 | 0.07 Comm | 0.056694 | 0.056694 | 0.056694 | 0.0 | 0.53 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.01 Other | | 0.1472 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137441 ave 137441 max 137441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137441 Ave neighs/atom = 1184.84 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24098 -13.816518 -13.816518 1.0202869 -0.78895988 1.1762034 2.6736172 -13.816518 0 24100 -13.816519 -13.816519 -0.019860162 0.21143534 0.07236757 -0.3433834 -13.816519 0 24200 -13.816522 -13.816522 0.071319921 0.15367428 0.0010318731 0.059253607 -13.816522 0 24300 -13.816523 -13.816523 0.0010612697 -0.009229917 0.016946449 -0.0045327233 -13.816523 0 24400 -13.816523 -13.816523 -0.004732482 -0.0053779869 -0.0092060986 0.00038663938 -13.816523 0 24500 -13.816523 -13.816523 0.0069365231 0.0087184593 0.0084873892 0.0036037206 -13.816523 0 24600 -13.816523 -13.816523 0.00017649725 0.00084291135 7.5511101e-05 -0.00038893071 -13.816523 0 24700 -13.816523 -13.816523 -2.0436068e-05 -3.7947303e-05 3.269159e-05 -5.605249e-05 -13.816523 0 24713 -13.816523 -13.816523 -3.9958612e-06 -5.1547094e-06 -2.8219104e-06 -4.0109638e-06 -13.816523 0 Loop time of 9.36227 on 1 procs for 615 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8165183034 -13.8165225397 -13.8165225397 Force two-norm initial, final = 0.00994989 2.92282e-08 Force max component initial, final = 0.0086417 1.66619e-08 Final line search alpha, max atom move = 1 1.66619e-08 Iterations, force evaluations = 615 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1767 | 9.1767 | 9.1767 | 0.0 | 98.02 Neigh | 0.0072465 | 0.0072465 | 0.0072465 | 0.0 | 0.08 Comm | 0.049257 | 0.049257 | 0.049257 | 0.0 | 0.53 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.01 Other | | 0.1282 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137441 ave 137441 max 137441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137441 Ave neighs/atom = 1184.84 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24713 -13.815901 -13.815901 0.97782966 -0.76660202 1.120056 2.580035 -13.815901 0 24800 -13.815905 -13.815905 -0.0083337035 -0.002154917 -0.013537934 -0.0093082595 -13.815905 0 24900 -13.815905 -13.815905 0.0032701039 -0.0051498952 0.0095651649 0.0053950421 -13.815905 0 25000 -13.815905 -13.815905 -0.00010406979 -5.7077692e-05 -9.0916669e-05 -0.00016421499 -13.815905 0 25078 -13.815905 -13.815905 -1.1811326e-07 -6.7157065e-07 -1.1458184e-07 4.3181271e-07 -13.815905 0 Loop time of 5.54601 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.815901074 -13.8159050137 -13.8159050137 Force two-norm initial, final = 0.0095876 4.06632e-08 Force max component initial, final = 0.00833949 1.08609e-08 Final line search alpha, max atom move = 0.5 5.43047e-09 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4331 | 5.4331 | 5.4331 | 0.0 | 97.96 Neigh | 0.0072269 | 0.0072269 | 0.0072269 | 0.0 | 0.13 Comm | 0.029451 | 0.029451 | 0.029451 | 0.0 | 0.53 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.01 Other | | 0.07575 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137377 ave 137377 max 137377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137377 Ave neighs/atom = 1184.28 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25078 -13.815308 -13.815308 0.96135654 -0.68121181 1.070306 2.4949754 -13.815308 0 25100 -13.815311 -13.815311 0.052182001 0.098182083 0.008440507 0.049923411 -13.815311 0 25200 -13.815312 -13.815312 0.0027367006 0.0032447859 0.0018895662 0.0030757498 -13.815312 0 25300 -13.815312 -13.815312 -0.0020759525 -0.00028540135 -0.001648026 -0.0042944301 -13.815312 0 25400 -13.815312 -13.815312 -7.4323313e-05 -0.00024933332 2.3340875e-06 2.4029292e-05 -13.815312 0 25453 -13.815312 -13.815312 -3.1044463e-06 -2.4603882e-06 -2.4015497e-06 -4.451401e-06 -13.815312 0 Loop time of 5.78146 on 1 procs for 375 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.815308164 -13.8153118156 -13.8153118156 Force two-norm initial, final = 0.00920604 2.18906e-08 Force max component initial, final = 0.00806479 1.43887e-08 Final line search alpha, max atom move = 0.5 7.19435e-09 Iterations, force evaluations = 375 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6639 | 5.6639 | 5.6639 | 0.0 | 97.97 Neigh | 0.0072589 | 0.0072589 | 0.0072589 | 0.0 | 0.13 Comm | 0.030654 | 0.030654 | 0.030654 | 0.0 | 0.53 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.01 Other | | 0.07908 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137377 ave 137377 max 137377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137377 Ave neighs/atom = 1184.28 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25453 -13.814741 -13.814741 0.91492991 -0.65946808 1.0104325 2.3938253 -13.814741 0 25500 -13.814744 -13.814744 0.10181224 0.31739312 -0.096266403 0.084309992 -13.814744 0 25600 -13.814744 -13.814744 -0.0075716294 -0.032160931 -0.016194136 0.025640179 -13.814744 0 25700 -13.814744 -13.814744 -0.0019525929 -0.0017003242 -0.0034169966 -0.00074045772 -13.814744 0 25800 -13.814744 -13.814744 0.00096564022 -0.0038315338 0.0018697922 0.0048586623 -13.814744 0 25900 -13.814744 -13.814744 -3.2287314e-05 -7.4375519e-06 -1.3781844e-05 -7.5642545e-05 -13.814744 0 26000 -13.814744 -13.814744 -2.8456547e-07 4.4497489e-07 -1.7170216e-06 4.1835027e-07 -13.814744 0 26100 -13.814744 -13.814744 1.3004587e-07 2.807244e-07 3.8559626e-07 -2.7618305e-07 -13.814744 0 26104 -13.814744 -13.814744 8.0110608e-08 5.4691224e-08 9.8035593e-08 8.7605006e-08 -13.814744 0 Loop time of 9.90307 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 = -13.8147406923 -13.8147440414 -13.8147440414 Force two-norm initial, final = 0.00881709 5.1615e-10 Force max component initial, final = 0.00773807 3.16908e-10 Final line search alpha, max atom move = 1 3.16908e-10 Iterations, force evaluations = 651 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7066 | 9.7066 | 9.7066 | 0.0 | 98.02 Neigh | 0.0072601 | 0.0072601 | 0.0072601 | 0.0 | 0.07 Comm | 0.052398 | 0.052398 | 0.052398 | 0.0 | 0.53 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.01 Other | | 0.1358 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137377 ave 137377 max 137377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137377 Ave neighs/atom = 1184.28 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26104 -13.8142 -13.8142 0.85985452 -0.64575425 0.95544344 2.2698744 -13.8142 0 26200 -13.814202 -13.814202 -0.040425215 -0.033230784 -0.039608647 -0.048436214 -13.814202 0 26300 -13.814202 -13.814202 -0.02189745 -0.022562315 -0.012263579 -0.030866456 -13.814202 0 26400 -13.814203 -13.814203 -0.02395175 -0.03640301 -0.022470709 -0.012981531 -13.814203 0 26500 -13.814203 -13.814203 -0.00057606329 0.0077207331 0.0034318288 -0.012880752 -13.814203 0 26600 -13.814203 -13.814203 0.00035586457 0.00058711316 0.00031716402 0.00016331653 -13.814203 0 26700 -13.814203 -13.814203 1.8834913e-05 7.8351024e-05 -5.5374998e-05 3.3528713e-05 -13.814203 0 26800 -13.814203 -13.814203 -1.4491198e-05 -1.5211446e-05 -2.7552089e-05 -7.100577e-07 -13.814203 0 26900 -13.814203 -13.814203 2.8574258e-08 1.5495159e-08 4.3805099e-08 2.6422516e-08 -13.814203 0 27000 -13.814203 -13.814203 2.8647001e-09 4.7438378e-09 8.8632442e-10 2.9639382e-09 -13.814203 0 27065 -13.814203 -13.814203 -3.1716351e-11 -6.1264075e-11 -2.8855549e-11 -5.0294302e-12 -13.814203 0 Loop time of 14.6141 on 1 procs for 961 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8141995603 -13.8142025989 -13.8142025989 Force two-norm initial, final = 0.00837538 3.07472e-13 Force max component initial, final = 0.0073376 1.9805e-13 Final line search alpha, max atom move = 1 1.9805e-13 Iterations, force evaluations = 961 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.328 | 14.328 | 14.328 | 0.0 | 98.04 Neigh | 0.0072999 | 0.0072999 | 0.0072999 | 0.0 | 0.05 Comm | 0.07712 | 0.07712 | 0.07712 | 0.0 | 0.53 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.01 Other | | 0.2004 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137281 ave 137281 max 137281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137281 Ave neighs/atom = 1183.46 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27065 -13.813686 -13.813686 0.81734162 -0.60624415 0.90040936 2.1578596 -13.813686 0 27100 -13.813688 -13.813688 0.0073502 -0.043113591 0.0086955884 0.056468602 -13.813688 0 27200 -13.813688 -13.813688 0.0042025996 -0.020585793 -0.012591822 0.045785415 -13.813688 0 27300 -13.813688 -13.813688 0.027101734 -0.0027299157 0.03429176 0.049743356 -13.813688 0 27400 -13.813688 -13.813688 -0.0081138858 -0.016824288 -0.0037540036 -0.0037633663 -13.813688 0 27500 -13.813688 -13.813688 -0.0047182495 -0.0088240692 -0.00080071281 -0.0045299665 -13.813688 0 27600 -13.813688 -13.813688 -4.4715937e-05 -0.00067583296 1.1606216e-06 0.00054052453 -13.813688 0 27700 -13.813688 -13.813688 0.00012632727 0.00017343215 4.5294592e-05 0.00016025508 -13.813688 0 27771 -13.813688 -13.813688 1.1065988e-07 4.3430881e-07 2.0872135e-07 -3.1105053e-07 -13.813688 0 Loop time of 10.7592 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8136855763 -13.8136883196 -13.8136883196 Force two-norm initial, final = 0.00794659 7.62219e-08 Force max component initial, final = 0.00697569 1.52227e-08 Final line search alpha, max atom move = 0.5 7.61134e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.544 | 10.544 | 10.544 | 0.0 | 98.00 Neigh | 0.0073109 | 0.0073109 | 0.0073109 | 0.0 | 0.07 Comm | 0.058009 | 0.058009 | 0.058009 | 0.0 | 0.54 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.01 Other | | 0.1488 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137281 ave 137281 max 137281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137281 Ave neighs/atom = 1183.46 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27771 -13.8132 -13.8132 0.77345602 -0.56713439 0.84534742 2.042155 -13.8132 0 27800 -13.813202 -13.813202 -0.0052361111 -0.0077605251 -0.0078782355 -6.9572698e-05 -13.813202 0 27900 -13.813202 -13.813202 -0.0047617547 -0.0049650318 -0.0072681465 -0.0020520858 -13.813202 0 28000 -13.813202 -13.813202 -0.0026223934 -0.0026090446 -0.0021845421 -0.0030735935 -13.813202 0 28100 -13.813202 -13.813202 -0.00054580053 -0.0010466511 0.00059323066 -0.0011839812 -13.813202 0 28200 -13.813202 -13.813202 1.9107647e-05 -8.5918115e-06 -0.0026017925 0.0026677073 -13.813202 0 28300 -13.813202 -13.813202 0.00087317248 0.00096291139 0.00068003346 0.00097657258 -13.813202 0 28400 -13.813202 -13.813202 2.4796308e-05 3.5126923e-06 0.00013003056 -5.9154327e-05 -13.813202 0 28486 -13.813202 -13.813202 1.1886377e-06 1.0724229e-06 1.3042608e-06 1.1892294e-06 -13.813202 0 Loop time of 10.8807 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8131995453 -13.813202 -13.813202 Force two-norm initial, final = 0.00750726 7.33627e-09 Force max component initial, final = 0.00660182 4.21646e-09 Final line search alpha, max atom move = 1 4.21646e-09 Iterations, force evaluations = 715 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.667 | 10.667 | 10.667 | 0.0 | 98.03 Neigh | 0.00365 | 0.00365 | 0.00365 | 0.0 | 0.03 Comm | 0.058546 | 0.058546 | 0.058546 | 0.0 | 0.54 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.01 Other | | 0.1509 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137281 ave 137281 max 137281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137281 Ave neighs/atom = 1183.46 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28486 -13.812742 -13.812742 0.72833708 -0.5284059 0.79029049 1.9231266 -13.812742 0 28500 -13.812744 -13.812744 0.14360572 0.22967577 -0.02974728 0.23088868 -13.812744 0 28600 -13.812744 -13.812744 -0.0019167552 -0.0034215217 0.00012150292 -0.0024502469 -13.812744 0 28700 -13.812744 -13.812744 -0.010492646 -0.0076913346 -0.011588353 -0.012198252 -13.812744 0 28800 -13.812744 -13.812744 -0.00017108587 -5.4079991e-05 -0.000256509 -0.0002026686 -13.812744 0 28857 -13.812744 -13.812744 -8.0309014e-06 -1.6506315e-05 -1.3952179e-05 6.3657892e-06 -13.812744 0 Loop time of 5.8326 on 1 procs for 371 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8127421768 -13.8127443522 -13.8127443522 Force two-norm initial, final = 0.00705847 7.47008e-08 Force max component initial, final = 0.00621718 5.33641e-08 Final line search alpha, max atom move = 1 5.33641e-08 Iterations, force evaluations = 371 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7167 | 5.7167 | 5.7167 | 0.0 | 98.01 Neigh | 0.0036502 | 0.0036502 | 0.0036502 | 0.0 | 0.06 Comm | 0.031164 | 0.031164 | 0.031164 | 0.0 | 0.53 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.01 Other | | 0.08057 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137233 ave 137233 max 137233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137233 Ave neighs/atom = 1183.04 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28857 -13.812314 -13.812314 0.70310648 -0.46036184 0.75507342 1.8146079 -13.812314 0 28900 -13.812316 -13.812316 -0.021876123 0.064039311 -0.059871795 -0.069795886 -13.812316 0 29000 -13.812316 -13.812316 -0.0027258915 -0.0069548164 -0.0094136376 0.0081907795 -13.812316 0 29100 -13.812316 -13.812316 0.0066399363 0.0023105831 0.0086247932 0.0089844327 -13.812316 0 29200 -13.812316 -13.812316 -0.00026587469 -0.0003243495 7.1371735e-05 -0.00054464631 -13.812316 0 29300 -13.812316 -13.812316 0.00041794999 0.00038555179 0.00047913087 0.00038916731 -13.812316 0 29400 -13.812316 -13.812316 2.7648192e-06 7.5051835e-06 3.7528265e-06 -2.9635525e-06 -13.812316 0 29500 -13.812316 -13.812316 -8.6570926e-08 -4.1175304e-07 4.3232332e-07 -2.8028306e-07 -13.812316 0 29573 -13.812316 -13.812316 1.169213e-10 -9.3473565e-11 3.9479636e-10 4.9441108e-11 -13.812316 0 Loop time of 10.9125 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8123141784 -13.8123160948 -13.8123160948 Force two-norm initial, final = 0.00664093 1.8332e-11 Force max component initial, final = 0.00586649 3.64264e-12 Final line search alpha, max atom move = 0.5 1.82132e-12 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.698 | 10.698 | 10.698 | 0.0 | 98.04 Neigh | 0.0036492 | 0.0036492 | 0.0036492 | 0.0 | 0.03 Comm | 0.058793 | 0.058793 | 0.058793 | 0.0 | 0.54 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.01 Other | | 0.1507 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137297 ave 137297 max 137297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137297 Ave neighs/atom = 1183.59 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29573 -13.811916 -13.811916 0.62776665 -0.47242374 0.67996067 1.675763 -13.811916 0 29600 -13.811918 -13.811918 -0.021793798 -0.055100355 0.17375883 -0.18403987 -13.811918 0 29700 -13.811918 -13.811918 -0.005327337 0.00099130214 -0.0026772883 -0.014296025 -13.811918 0 29800 -13.811918 -13.811918 -0.0023009775 -0.0024099016 -0.0045633043 7.0273561e-05 -13.811918 0 29900 -13.811918 -13.811918 -0.0031453182 -0.0091035531 -0.00049393044 0.00016152907 -13.811918 0 30000 -13.811918 -13.811918 0.0011356687 0.00069082173 0.00024017682 0.0024760074 -13.811918 0 30100 -13.811918 -13.811918 0.00023030146 0.0005623357 -2.8511162e-05 0.00015707984 -13.811918 0 30200 -13.811918 -13.811918 -0.00010246109 5.3119569e-05 -0.00074859963 0.0003880968 -13.811918 0 30300 -13.811918 -13.811918 -0.0011107663 -0.00051183704 -0.0015048635 -0.0013155985 -13.811918 0 30400 -13.811918 -13.811918 1.9158552e-05 -8.2826209e-05 6.9717447e-05 7.0584417e-05 -13.811918 0 30500 -13.811918 -13.811918 -5.800176e-06 -3.9170299e-06 -3.2989263e-06 -1.0184572e-05 -13.811918 0 30600 -13.811918 -13.811918 4.5651348e-08 7.600414e-08 4.5629762e-08 1.5320143e-08 -13.811918 0 30634 -13.811918 -13.811918 -2.5650611e-11 2.4087389e-10 -1.5561891e-09 1.2383633e-09 -13.811918 0 Loop time of 16.1885 on 1 procs for 1061 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8119161361 -13.8119177868 -13.8119177868 Force two-norm initial, final = 0.00615003 3.17656e-11 Force max component initial, final = 0.00541774 7.07053e-12 Final line search alpha, max atom move = 0.5 3.53526e-12 Iterations, force evaluations = 1061 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.873 | 15.873 | 15.873 | 0.0 | 98.05 Neigh | 0.003679 | 0.003679 | 0.003679 | 0.0 | 0.02 Comm | 0.0868 | 0.0868 | 0.0868 | 0.0 | 0.54 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.0011041 | 0.0011041 | 0.0011041 | 0.0 | 0.01 Other | | 0.2238 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137313 ave 137313 max 137313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137313 Ave neighs/atom = 1183.73 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30634 -13.811549 -13.811549 0.60760885 -0.401029 0.64338262 1.5804729 -13.811549 0 30700 -13.81155 -13.81155 -0.10759273 -0.095350357 -0.18247234 -0.044955494 -13.81155 0 30800 -13.81155 -13.81155 0.004050139 0.0094233033 0.0082976677 -0.0055705539 -13.81155 0 30900 -13.81155 -13.81155 0.00011426108 0.00028301746 1.3203097e-05 4.656269e-05 -13.81155 0 30919 -13.81155 -13.81155 -0.00018799053 -0.00035641304 0.00047633505 -0.0006838936 -13.81155 0 Loop time of 4.35977 on 1 procs for 285 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8115486507 -13.8115500747 -13.8115500747 Force two-norm initial, final = 0.00576495 3.69726e-06 Force max component initial, final = 0.00510977 2.21107e-06 Final line search alpha, max atom move = 1 2.21107e-06 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2758 | 4.2758 | 4.2758 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023341 | 0.023341 | 0.023341 | 0.0 | 0.54 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.01 Other | | 0.06027 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137313 ave 137313 max 137313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137313 Ave neighs/atom = 1183.73 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30919 -13.811212 -13.811212 0.53744356 -0.37748739 0.57074356 1.4190745 -13.811212 0 31000 -13.811213 -13.811213 0.027561655 0.049828351 -0.0057395312 0.038596146 -13.811213 0 31100 -13.811213 -13.811213 -0.0019965807 -0.003037617 0.0042775928 -0.0072297178 -13.811213 0 31200 -13.811213 -13.811213 -0.0010021212 -0.0015102749 -0.00073679308 -0.00075929553 -13.811213 0 31280 -13.811213 -13.811213 -5.435626e-05 -5.7141056e-05 -5.0767195e-05 -5.5160529e-05 -13.811213 0 Loop time of 5.49937 on 1 procs for 361 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.811212041 -13.8112132246 -13.8112132246 Force two-norm initial, final = 0.00518456 3.91603e-07 Force max component initial, final = 0.00458805 1.84748e-07 Final line search alpha, max atom move = 0.5 9.23742e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3934 | 5.3934 | 5.3934 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029488 | 0.029488 | 0.029488 | 0.0 | 0.54 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.01 Other | | 0.07605 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137313 ave 137313 max 137313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137313 Ave neighs/atom = 1183.73 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31280 -13.810907 -13.810907 0.48801799 -0.34004251 0.51546586 1.2886306 -13.810907 0 31300 -13.810907 -13.810907 -0.0756689 -0.093640774 -0.09918362 -0.034182307 -13.810907 0 31400 -13.810908 -13.810908 -0.038928479 -0.02754995 -0.025298803 -0.063936685 -13.810908 0 31500 -13.810908 -13.810908 -0.0061622394 0.0017318024 0.016786722 -0.037005242 -13.810908 0 31600 -13.810908 -13.810908 0.0022398772 0.007873407 0.0018390077 -0.002992783 -13.810908 0 31700 -13.810908 -13.810908 -2.965865e-05 0.0011563605 -0.0018829601 0.00063762361 -13.810908 0 31800 -13.810908 -13.810908 9.0088396e-05 0.0001884398 -1.9333225e-05 0.00010115861 -13.810908 0 31900 -13.810908 -13.810908 4.0221688e-05 4.0254625e-05 3.9983297e-05 4.0427142e-05 -13.810908 0 32000 -13.810908 -13.810908 2.7592842e-05 3.9405985e-05 -5.2752061e-07 4.3900063e-05 -13.810908 0 32045 -13.810908 -13.810908 9.5902816e-06 5.1785749e-05 -1.1221382e-05 -1.1793523e-05 -13.810908 0 Loop time of 11.6131 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 = -13.8109066 -13.8109075751 -13.8109075751 Force two-norm initial, final = 0.00470272 1.76126e-07 Force max component initial, final = 0.00416638 1.67436e-07 Final line search alpha, max atom move = 1 1.67436e-07 Iterations, force evaluations = 765 1525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.389 | 11.389 | 11.389 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062441 | 0.062441 | 0.062441 | 0.0 | 0.54 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.00 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.01 Other | | 0.1609 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137233 ave 137233 max 137233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137233 Ave neighs/atom = 1183.04 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32045 -13.810633 -13.810633 0.43792478 -0.30303566 0.46084327 1.1559667 -13.810633 0 32100 -13.810633 -13.810633 0.00095448274 -0.009133921 0.010774155 0.0012232142 -13.810633 0 32200 -13.810633 -13.810633 -0.00024691839 0.0068457995 -0.0095084312 0.0019218766 -13.810633 0 32300 -13.810633 -13.810633 2.2470214e-05 0.00088738349 -0.00079388993 -2.6082923e-05 -13.810633 0 32400 -13.810633 -13.810633 -8.7092643e-05 -9.2241512e-05 -8.1769319e-05 -8.7267099e-05 -13.810633 0 32410 -13.810633 -13.810633 -0.00020117846 -0.00030878256 -1.7165921e-05 -0.00027758689 -13.810633 0 Loop time of 5.54942 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8106326797 -13.8106334645 -13.8106334645 Force two-norm initial, final = 0.00421534 1.55655e-06 Force max component initial, final = 0.00373751 9.98384e-07 Final line search alpha, max atom move = 0.5 4.99192e-07 Iterations, force evaluations = 365 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4424 | 5.4424 | 5.4424 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029788 | 0.029788 | 0.029788 | 0.0 | 0.54 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.01 Other | | 0.07671 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137233 ave 137233 max 137233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137233 Ave neighs/atom = 1183.04 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32410 -13.810391 -13.810391 0.38704106 -0.26672323 0.40626597 1.0215804 -13.810391 0 32500 -13.810391 -13.810391 0.033873974 0.040945669 0.062488056 -0.0018118031 -13.810391 0 32600 -13.810391 -13.810391 -0.002914763 -0.0044624309 -0.0030098638 -0.0012719942 -13.810391 0 32700 -13.810391 -13.810391 0.001057964 0.0010952441 0.0013560633 0.00072258451 -13.810391 0 32765 -13.810391 -13.810391 -9.5632062e-07 -6.8542621e-07 -7.0785659e-07 -1.4756791e-06 -13.810391 0 Loop time of 5.40867 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8103905715 -13.8103911853 -13.8103911853 Force two-norm initial, final = 0.00372337 1.26028e-07 Force max component initial, final = 0.00330305 3.10103e-08 Final line search alpha, max atom move = 0.5 1.55051e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3045 | 5.3045 | 5.3045 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029017 | 0.029017 | 0.029017 | 0.0 | 0.54 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.00 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.01 Other | | 0.07469 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137265 ave 137265 max 137265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137265 Ave neighs/atom = 1183.32 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32765 -13.810181 -13.810181 0.35014808 -0.21548352 0.37533686 0.89059091 -13.810181 0 32800 -13.810181 -13.810181 0.10081253 0.12291239 0.10458537 0.074939816 -13.810181 0 32900 -13.810181 -13.810181 -0.024995931 -0.0083632381 -0.050755336 -0.01586922 -13.810181 0 33000 -13.810181 -13.810181 7.2756268e-05 -0.00026462863 0.01825686 -0.017773962 -13.810181 0 33100 -13.810181 -13.810181 0.0039719067 0.0027726866 0.0032548387 0.0058881946 -13.810181 0 33200 -13.810181 -13.810181 -0.00032114229 0.00090481496 0.00098908518 -0.002857327 -13.810181 0 33235 -13.810181 -13.810181 -8.1128671e-05 -5.95522e-05 -5.8804683e-05 -0.00012502913 -13.810181 0 Loop time of 7.14909 on 1 procs for 470 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8101805459 -13.8101810101 -13.8101810101 Force two-norm initial, final = 0.00325817 6.15732e-07 Force max component initial, final = 0.00287956 4.04258e-07 Final line search alpha, max atom move = 1 4.04258e-07 Iterations, force evaluations = 470 937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0106 | 7.0106 | 7.0106 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038459 | 0.038459 | 0.038459 | 0.0 | 0.54 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.01 Other | | 0.09938 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137265 ave 137265 max 137265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137265 Ave neighs/atom = 1183.32 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33235 -13.810003 -13.810003 0.28451069 -0.19372527 0.29722342 0.75003391 -13.810003 0 33300 -13.810003 -13.810003 -0.017512295 -0.037932789 -0.023311964 0.0087078676 -13.810003 0 33400 -13.810003 -13.810003 -0.00017058855 -7.6250855e-05 -0.00013129923 -0.00030421557 -13.810003 0 33500 -13.810003 -13.810003 -2.1411101e-05 5.2630895e-05 -2.2477663e-06 -0.00011461643 -13.810003 0 33590 -13.810003 -13.810003 -4.7221554e-10 -5.155504e-09 9.5270022e-09 -5.7881448e-09 -13.810003 0 Loop time of 5.40758 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8100028615 -13.8100031923 -13.8100031923 Force two-norm initial, final = 0.00273101 1.38962e-09 Force max component initial, final = 0.00242512 3.0643e-10 Final line search alpha, max atom move = 0.5 1.53215e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3035 | 5.3035 | 5.3035 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029014 | 0.029014 | 0.029014 | 0.0 | 0.54 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.01 Other | | 0.07459 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137345 ave 137345 max 137345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137345 Ave neighs/atom = 1184.01 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33590 -13.809858 -13.809858 0.23281306 -0.15752744 0.24297043 0.61299618 -13.809858 0 33600 -13.809858 -13.809858 -0.027020487 -0.031571918 -0.030907098 -0.018582444 -13.809858 0 33700 -13.809858 -13.809858 0.0078539559 0.0043574836 -0.019736428 0.038940812 -13.809858 0 33800 -13.809858 -13.809858 0.00081784208 0.0020373568 -0.0039280993 0.0043442688 -13.809858 0 33900 -13.809858 -13.809858 0.00012905996 0.00076426263 -0.0018528733 0.0014757905 -13.809858 0 34000 -13.809858 -13.809858 -1.9644548e-05 -2.9489178e-05 -5.2424582e-05 2.2980115e-05 -13.809858 0 34100 -13.809858 -13.809858 3.8135867e-07 3.937985e-07 5.7651517e-07 1.7376235e-07 -13.809858 0 34200 -13.809858 -13.809858 -3.8748725e-08 -4.4537158e-08 -5.8054406e-08 -1.365461e-08 -13.809858 0 34300 -13.809858 -13.809858 -6.9827108e-11 -1.3185153e-10 -2.0093764e-10 1.2330785e-10 -13.809858 0 34400 -13.809858 -13.809858 -4.3927934e-10 6.722475e-10 -4.114355e-10 -1.57865e-09 -13.809858 0 34444 -13.809858 -13.809858 1.5917648e-10 2.7797583e-10 -1.6519488e-09 1.8515025e-09 -13.809858 0 Loop time of 12.9944 on 1 procs for 854 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8098576188 -13.8098578401 -13.8098578401 Force two-norm initial, final = 0.00223158 8.18492e-12 Force max component initial, final = 0.00198205 5.98661e-12 Final line search alpha, max atom move = 1 5.98661e-12 Iterations, force evaluations = 854 1705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.744 | 12.744 | 12.744 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069604 | 0.069604 | 0.069604 | 0.0 | 0.54 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.01 Other | | 0.1798 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137345 ave 137345 max 137345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137345 Ave neighs/atom = 1184.01 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34444 -13.809745 -13.809745 0.17375501 -0.13546117 0.18207063 0.47465558 -13.809745 0 34500 -13.809745 -13.809745 0.002927184 0.0074993505 -0.0099326515 0.011214853 -13.809745 0 34600 -13.809745 -13.809745 0.001504873 0.019922139 0.0034414838 -0.018849004 -13.809745 0 34700 -13.809745 -13.809745 0.002857264 -0.00021500366 -0.00022734027 0.009014136 -13.809745 0 34800 -13.809745 -13.809745 -0.00095118034 -0.00097895467 -0.000997849 -0.00087673734 -13.809745 0 34900 -13.809745 -13.809745 0.00070003034 0.00036169791 0.0012206373 0.00051775579 -13.809745 0 35000 -13.809745 -13.809745 6.0251509e-05 6.091419e-05 7.0760891e-06 0.00011276425 -13.809745 0 35100 -13.809745 -13.809745 -5.6026316e-06 -7.3944304e-07 -1.7915465e-05 1.8470131e-06 -13.809745 0 35200 -13.809745 -13.809745 8.9172427e-09 -1.8616875e-08 4.2017196e-08 3.3514073e-09 -13.809745 0 35300 -13.809745 -13.809745 -3.6209081e-09 -8.4909843e-10 -1.161573e-08 1.6021045e-09 -13.809745 0 35400 -13.809745 -13.809745 -3.5616356e-10 -7.497857e-10 3.0554582e-10 -6.242508e-10 -13.809745 0 35500 -13.809745 -13.809745 -1.4225804e-10 -2.2655189e-10 -3.2964986e-10 1.2942764e-10 -13.809745 0 35522 -13.809745 -13.809745 1.3486824e-10 1.6218661e-10 1.5355072e-10 8.8867389e-11 -13.809745 0 Loop time of 16.3936 on 1 procs for 1078 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8097450057 -13.8097451388 -13.8097451388 Force two-norm initial, final = 0.00173176 7.96024e-13 Force max component initial, final = 0.00153475 5.24419e-13 Final line search alpha, max atom move = 1 5.24419e-13 Iterations, force evaluations = 1078 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.077 | 16.077 | 16.077 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087729 | 0.087729 | 0.087729 | 0.0 | 0.54 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 0.01 Other | | 0.2272 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137345 ave 137345 max 137345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137345 Ave neighs/atom = 1184.01 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35522 -13.809665 -13.809665 0.12857823 -0.08568298 0.13452076 0.33689691 -13.809665 0 35600 -13.809665 -13.809665 0.0023024438 0.021397546 0.00088086176 -0.015371077 -13.809665 0 35700 -13.809665 -13.809665 0.0015827286 0.00150649 0.00032033091 0.0029213648 -13.809665 0 35800 -13.809665 -13.809665 -0.00028049708 -0.00028808891 -0.0005735597 2.0157371e-05 -13.809665 0 35881 -13.809665 -13.809665 -2.5652887e-09 1.9231461e-08 -5.7261257e-09 -2.1201201e-08 -13.809665 0 Loop time of 5.46666 on 1 procs for 359 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8096650951 -13.8096651623 -13.8096651623 Force two-norm initial, final = 0.00122712 5.29802e-09 Force max component initial, final = 0.00108933 1.00707e-09 Final line search alpha, max atom move = 0.5 5.03533e-10 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3611 | 5.3611 | 5.3611 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02945 | 0.02945 | 0.02945 | 0.0 | 0.54 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.01 Other | | 0.07568 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137345 ave 137345 max 137345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137345 Ave neighs/atom = 1184.01 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35881 -13.809618 -13.809618 0.076281768 -0.049869292 0.080413635 0.19830096 -13.809618 0 35900 -13.809618 -13.809618 -0.00015226723 -0.0016781153 -0.0013053341 0.0025266478 -13.809618 0 36000 -13.809618 -13.809618 -0.00073512358 -0.0016569675 -0.0009342802 0.00038587699 -13.809618 0 36100 -13.809618 -13.809618 -0.00073868125 -0.0017039109 -0.0011809725 0.00066883964 -13.809618 0 36200 -13.809618 -13.809618 -0.00022889624 -0.0006542555 -0.00037680397 0.00034437075 -13.809618 0 36236 -13.809618 -13.809618 -1.9528799e-07 -3.2059379e-07 8.3687872e-08 -3.4895804e-07 -13.809618 0 Loop time of 5.40007 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8096179485 -13.809617972 -13.809617972 Force two-norm initial, final = 0.000723486 1.56783e-07 Force max component initial, final = 0.000641194 3.81024e-08 Final line search alpha, max atom move = 0.5 1.90512e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2963 | 5.2963 | 5.2963 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028783 | 0.028783 | 0.028783 | 0.0 | 0.53 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.01 Other | | 0.07451 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36236 -13.809604 -13.809604 0.023932625 -0.014117534 0.026358168 0.059557241 -13.809604 0 36300 -13.809604 -13.809604 -0.00017374275 -2.5873217e-06 -8.3393835e-05 -0.00043524709 -13.809604 0 36400 -13.809604 -13.809604 -0.00013784127 -0.00028454029 -0.00025029397 0.00012131046 -13.809604 0 36459 -13.809604 -13.809604 1.2310838e-06 1.8030446e-06 -6.6525086e-07 2.5554577e-06 -13.809604 0 Loop time of 3.39661 on 1 procs for 223 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8096036096 -13.8096036118 -13.8096036118 Force two-norm initial, final = 0.000219659 1.62709e-08 Force max component initial, final = 0.000192575 8.26293e-09 Final line search alpha, max atom move = 1 8.26293e-09 Iterations, force evaluations = 223 445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3312 | 3.3312 | 3.3312 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018259 | 0.018259 | 0.018259 | 0.0 | 0.54 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Modify | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Other | | 0.04687 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36459 -13.809622 -13.809622 -0.028409425 0.021598446 -0.027655916 -0.079170804 -13.809622 0 36500 -13.809622 -13.809622 -5.2549299e-06 0.0032199387 -0.0053668109 0.0021311075 -13.809622 0 36600 -13.809622 -13.809622 -0.00075818276 -0.0014859199 -0.00071760626 -7.1022082e-05 -13.809622 0 36700 -13.809622 -13.809622 -0.00022914622 -4.1050587e-05 -0.00035579154 -0.00029059652 -13.809622 0 36779 -13.809622 -13.809622 0.00029741065 6.8766259e-05 0.00053572635 0.00028773934 -13.809622 0 Loop time of 4.88187 on 1 procs for 320 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.809622092 -13.8096220955 -13.8096220955 Force two-norm initial, final = 0.000284691 2.14797e-06 Force max component initial, final = 0.000255995 1.73224e-06 Final line search alpha, max atom move = 1 1.73224e-06 Iterations, force evaluations = 320 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7881 | 4.7881 | 4.7881 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026092 | 0.026092 | 0.026092 | 0.0 | 0.53 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.01 Other | | 0.06727 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36779 -13.809673 -13.809673 -0.10146013 0.021583515 -0.094923333 -0.23104058 -13.809673 0 36800 -13.809673 -13.809673 -0.0025308548 -0.0090988204 -0.0074723532 0.0089786091 -13.809673 0 36900 -13.809673 -13.809673 6.8714976e-05 0.00013609158 0.00013058982 -6.0536472e-05 -13.809673 0 37000 -13.809673 -13.809673 1.0031541e-05 1.2988765e-05 6.3778832e-06 1.0727975e-05 -13.809673 0 37100 -13.809673 -13.809673 -1.505613e-08 -2.6732117e-08 -5.1215544e-08 3.2779271e-08 -13.809673 0 37134 -13.809673 -13.809673 3.5788483e-10 -1.5996608e-09 2.5923162e-09 8.0999098e-11 -13.809673 0 Loop time of 5.40961 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8096734089 -13.8096734377 -13.8096734377 Force two-norm initial, final = 0.000823793 8.89222e-11 Force max component initial, final = 0.000747057 2.38778e-11 Final line search alpha, max atom move = 0.5 1.19389e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3059 | 5.3059 | 5.3059 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028722 | 0.028722 | 0.028722 | 0.0 | 0.53 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.01 Other | | 0.07452 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37134 -13.809758 -13.809758 -0.13295674 0.092875972 -0.13568737 -0.35605882 -13.809758 0 37200 -13.809758 -13.809758 -0.0032407115 -0.0098393584 -0.0037350585 0.0038522825 -13.809758 0 37300 -13.809758 -13.809758 0.00051774166 0.00062745296 0.00024854418 0.00067722784 -13.809758 0 37400 -13.809758 -13.809758 -0.00047151003 -0.00017761383 -0.0010193636 -0.00021755271 -13.809758 0 37494 -13.809758 -13.809758 -4.6406024e-07 2.8521726e-05 6.0111304e-06 -3.5925038e-05 -13.809758 0 Loop time of 5.48268 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8097576254 -13.8097576989 -13.8097576989 Force two-norm initial, final = 0.00129047 2.23423e-07 Force max component initial, final = 0.00115129 1.16161e-07 Final line search alpha, max atom move = 0.5 5.80807e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3768 | 5.3768 | 5.3768 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029337 | 0.029337 | 0.029337 | 0.0 | 0.54 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.00 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.01 Other | | 0.07608 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37494 -13.809875 -13.809875 -0.17793447 0.14251997 -0.18301356 -0.49330981 -13.809875 0 37500 -13.809875 -13.809875 -0.0060894215 -0.0097746216 -0.0087718738 0.00027823084 -13.809875 0 37600 -13.809875 -13.809875 -3.8367895e-05 -0.00016070288 -0.00014133969 0.00018693889 -13.809875 0 37695 -13.809875 -13.809875 3.7032324e-06 8.1122321e-08 -9.7642678e-06 2.0792843e-05 -13.809875 0 Loop time of 3.06435 on 1 procs for 201 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.809874542 -13.8098746837 -13.8098746837 Force two-norm initial, final = 0.00179364 7.55087e-08 Force max component initial, final = 0.00159508 6.72321e-08 Final line search alpha, max atom move = 1 6.72321e-08 Iterations, force evaluations = 201 401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0055 | 3.0055 | 3.0055 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016485 | 0.016485 | 0.016485 | 0.0 | 0.54 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Other | | 0.04213 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137431 ave 137431 max 137431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137431 Ave neighs/atom = 1184.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37695 -13.810024 -13.810024 -0.20169311 0.18436772 -0.22066827 -0.56877876 -13.810024 0 37700 -13.810024 -13.810024 0.0044243614 0.086379007 0.061891439 -0.13499736 -13.810024 0 37800 -13.810024 -13.810024 -0.024066501 -0.038748878 -0.028580961 -0.0048696649 -13.810024 0 37900 -13.810024 -13.810024 0.0013683863 0.0015359363 0.0012200289 0.0013491937 -13.810024 0 38000 -13.810024 -13.810024 -0.0023453713 -0.0015952751 -0.0025937139 -0.002847125 -13.810024 0 38100 -13.810024 -13.810024 -0.00022764866 -5.080977e-05 -0.0005036815 -0.00012845471 -13.810024 0 38170 -13.810024 -13.810024 -0.00015347683 -0.00024076109 -6.9874662e-05 -0.00014979473 -13.810024 0 Loop time of 7.24516 on 1 procs for 475 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8100241697 -13.8100243924 -13.8100243924 Force two-norm initial, final = 0.00210389 9.46158e-07 Force max component initial, final = 0.00183909 7.7847e-07 Final line search alpha, max atom move = 1 7.7847e-07 Iterations, force evaluations = 475 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1058 | 7.1058 | 7.1058 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038803 | 0.038803 | 0.038803 | 0.0 | 0.54 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.00 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.01 Other | | 0.09994 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137431 ave 137431 max 137431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137431 Ave neighs/atom = 1184.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38170 -13.810206 -13.810206 -0.28839791 0.19999624 -0.29769899 -0.76749097 -13.810206 0 38200 -13.810207 -13.810207 -0.038158624 -0.034635332 -0.057030008 -0.022810533 -13.810207 0 38300 -13.810207 -13.810207 -0.0022891905 -0.0030661328 -0.0033853095 -0.00041612916 -13.810207 0 38327 -13.810207 -13.810207 0.00029715605 0.00097233004 2.5486746e-05 -0.00010634864 -13.810207 0 Loop time of 2.39334 on 1 procs for 157 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8102062744 -13.8102066182 -13.8102066182 Force two-norm initial, final = 0.00278772 3.50212e-06 Force max component initial, final = 0.00248159 3.14388e-06 Final line search alpha, max atom move = 1 3.14388e-06 Iterations, force evaluations = 157 313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3471 | 2.3471 | 2.3471 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012908 | 0.012908 | 0.012908 | 0.0 | 0.54 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Other | | 0.03308 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137351 ave 137351 max 137351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137351 Ave neighs/atom = 1184.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38327 -13.810421 -13.810421 -0.33902259 0.23718466 -0.3515518 -0.90270064 -13.810421 0 38400 -13.810421 -13.810421 -0.056292829 0.010503429 -0.066869497 -0.11251242 -13.810421 0 38500 -13.810421 -13.810421 -0.0054379366 0.0018117723 -0.0043413934 -0.013784189 -13.810421 0 38600 -13.810421 -13.810421 -0.00085472577 -9.3982219e-07 5.0732551e-05 -0.00261397 -13.810421 0 Loop time of 4.15845 on 1 procs for 273 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8104206424 -13.8104211197 -13.8104211197 Force two-norm initial, final = 0.00328207 8.6133e-06 Force max component initial, final = 0.00291875 8.4519e-06 Final line search alpha, max atom move = 1 8.4519e-06 Iterations, force evaluations = 273 545 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0785 | 4.0785 | 4.0785 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02226 | 0.02226 | 0.02226 | 0.0 | 0.54 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.01 Other | | 0.05733 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137351 ave 137351 max 137351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137351 Ave neighs/atom = 1184.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38600 -13.810667 -13.810667 -0.39082068 0.27231493 -0.40549201 -1.039285 -13.810667 0 38700 -13.810668 -13.810668 -0.023222697 0.008723998 -0.048129451 -0.030262637 -13.810668 0 38800 -13.810668 -13.810668 -0.00320388 -0.0059055321 -0.011496918 0.0077908102 -13.810668 0 38900 -13.810668 -13.810668 -0.0030723285 -0.0068111323 -0.0023701961 -3.5657292e-05 -13.810668 0 38961 -13.810668 -13.810668 -1.7220876e-05 -9.9152916e-06 -2.3317395e-05 -1.842994e-05 -13.810668 0 Loop time of 5.49106 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8106670528 -13.8106676833 -13.8106676833 Force two-norm initial, final = 0.00377862 5.52682e-07 Force max component initial, final = 0.00336034 9.28937e-08 Final line search alpha, max atom move = 0.5 4.64469e-08 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3856 | 5.3856 | 5.3856 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029375 | 0.029375 | 0.029375 | 0.0 | 0.53 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.00 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.01 Other | | 0.07565 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137351 ave 137351 max 137351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137351 Ave neighs/atom = 1184.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38961 -13.810945 -13.810945 -0.44013022 0.30856199 -0.45955325 -1.1693994 -13.810945 0 39000 -13.810946 -13.810946 -0.048950985 -0.023652735 -0.050109344 -0.073090875 -13.810946 0 39100 -13.810946 -13.810946 -0.025301409 -0.056394565 -0.046104472 0.026594811 -13.810946 0 39200 -13.810946 -13.810946 0.003715524 -0.0020193648 0.0031740785 0.0099918583 -13.810946 0 39300 -13.810946 -13.810946 0.0013471074 0.0017003679 0.0013964206 0.0009445336 -13.810946 0 39400 -13.810946 -13.810946 0.00034928698 -0.0010634074 0.00070635356 0.0014049147 -13.810946 0 39500 -13.810946 -13.810946 -0.0002895048 -0.00014900907 -0.00032819566 -0.00039130968 -13.810946 0 39600 -13.810946 -13.810946 3.5967739e-05 2.5221361e-05 7.7500545e-05 5.1813124e-06 -13.810946 0 39674 -13.810946 -13.810946 4.9121513e-06 -3.4383985e-06 9.0256066e-06 9.149246e-06 -13.810946 0 Loop time of 10.8526 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8109452535 -13.8109460552 -13.8109460552 Force two-norm initial, final = 0.00425741 4.85451e-08 Force max component initial, final = 0.00378099 2.95821e-08 Final line search alpha, max atom move = 0.5 1.4791e-08 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.643 | 10.643 | 10.643 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058287 | 0.058287 | 0.058287 | 0.0 | 0.54 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.01 Other | | 0.1499 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137351 ave 137351 max 137351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137351 Ave neighs/atom = 1184.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39674 -13.811255 -13.811255 -0.47565913 0.35320875 -0.48374554 -1.2964406 -13.811255 0 39700 -13.811256 -13.811256 -0.094951935 -0.13781254 0.1341677 -0.28121096 -13.811256 0 39800 -13.811256 -13.811256 0.0011645448 0.003091824 0.0012984308 -0.00089662046 -13.811256 0 39900 -13.811256 -13.811256 0.0084015116 0.010739263 0.0055799421 0.0088853291 -13.811256 0 40000 -13.811256 -13.811256 4.4924159e-05 -0.00043422671 0.00019331628 0.00037568291 -13.811256 0 40029 -13.811256 -13.811256 -6.4780803e-08 -5.2698194e-07 9.9439515e-07 -6.6175562e-07 -13.811256 0 Loop time of 5.41518 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8112549714 -13.8112559623 -13.8112559623 Force two-norm initial, final = 0.0047006 1.38039e-07 Force max component initial, final = 0.00419169 3.77039e-08 Final line search alpha, max atom move = 0.5 1.88519e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3108 | 5.3108 | 5.3108 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028966 | 0.028966 | 0.028966 | 0.0 | 0.53 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.01 Other | | 0.07497 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137399 ave 137399 max 137399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137399 Ave neighs/atom = 1184.47 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40029 -13.811596 -13.811596 -0.52460547 0.38800472 -0.56766924 -1.3941519 -13.811596 0 40100 -13.811597 -13.811597 0.013923216 0.013104157 0.016265674 0.012399818 -13.811597 0 40200 -13.811597 -13.811597 0.00032078214 0.00024629705 -0.00068350799 0.0013995574 -13.811597 0 40300 -13.811597 -13.811597 0.00038624109 -8.5217917e-06 -0.00064748659 0.0018147316 -13.811597 0 40384 -13.811597 -13.811597 1.6377605e-07 -8.6348223e-08 7.2862493e-07 -1.5094856e-07 -13.811597 0 Loop time of 5.43303 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8115958879 -13.8115970808 -13.8115970808 Force two-norm initial, final = 0.00511858 7.67212e-07 Force max component initial, final = 0.00450754 1.55872e-07 Final line search alpha, max atom move = 0.5 7.7936e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3289 | 5.3289 | 5.3289 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029037 | 0.029037 | 0.029037 | 0.0 | 0.53 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.01 Other | | 0.07463 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40384 -13.811968 -13.811968 -0.60090634 0.40814512 -0.63994972 -1.5709144 -13.811968 0 40400 -13.811969 -13.811969 -0.12470755 0.039260796 -0.015555891 -0.39782755 -13.811969 0 40500 -13.811969 -13.811969 -0.013061535 -0.028581246 -0.02673705 0.016133691 -13.811969 0 40600 -13.811969 -13.811969 0.027826314 0.029715027 0.029909775 0.023854141 -13.811969 0 40700 -13.811969 -13.811969 -0.00081226193 0.0023811791 -0.00056236257 -0.0042556024 -13.811969 0 40800 -13.811969 -13.811969 -0.0026235205 -0.0050780016 -0.0016799417 -0.0011126181 -13.811969 0 40900 -13.811969 -13.811969 -0.0002717846 0.0001062648 -0.00046729259 -0.000454326 -13.811969 0 41000 -13.811969 -13.811969 1.0676925e-05 2.7467104e-05 3.2523112e-05 -2.795944e-05 -13.811969 0 41096 -13.811969 -13.811969 3.1075895e-06 2.5722644e-06 3.5473396e-06 3.2031645e-06 -13.811969 0 Loop time of 10.838 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8119676682 -13.811969106 -13.811969106 Force two-norm initial, final = 0.00573882 7.1794e-08 Force max component initial, final = 0.00507896 1.47375e-08 Final line search alpha, max atom move = 0.5 7.36875e-09 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.629 | 10.629 | 10.629 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05815 | 0.05815 | 0.05815 | 0.0 | 0.54 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.01 Other | | 0.1499 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41096 -13.81237 -13.81237 -0.6343566 0.45540597 -0.67586993 -1.6826059 -13.81237 0 41100 -13.81237 -13.81237 -1.4668726 -2.1996335 0.11694955 -2.3179339 -13.81237 0 41200 -13.812372 -13.812372 -0.036567488 -0.01666703 -0.011514367 -0.081521068 -13.812372 0 41300 -13.812372 -13.812372 0.00053921355 -0.0071549557 -0.00087128224 0.0096438786 -13.812372 0 41400 -13.812372 -13.812372 0.003152544 0.0075050063 0.0027640055 -0.00081137971 -13.812372 0 41500 -13.812372 -13.812372 0.00078980111 -0.00079929432 0.00067074085 0.0024979568 -13.812372 0 41600 -13.812372 -13.812372 0.00070646587 -1.359736e-05 0.00048939101 0.001643604 -13.812372 0 41700 -13.812372 -13.812372 0.00061710002 0.00039171962 1.182843e-05 0.001447752 -13.812372 0 41800 -13.812372 -13.812372 -7.722487e-07 4.1789113e-05 -3.079712e-05 -1.330874e-05 -13.812372 0 41808 -13.812372 -13.812372 3.3010318e-06 2.6899919e-06 3.7610012e-06 3.4521023e-06 -13.812372 0 Loop time of 10.8467 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.812370001 -13.8123716721 -13.8123716721 Force two-norm initial, final = 0.00615145 7.32987e-08 Force max component initial, final = 0.00543997 1.68011e-08 Final line search alpha, max atom move = 0.5 8.40057e-09 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.634 | 10.634 | 10.634 | 0.0 | 98.04 Neigh | 0.0036731 | 0.0036731 | 0.0036731 | 0.0 | 0.03 Comm | 0.058311 | 0.058311 | 0.058311 | 0.0 | 0.54 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.01 Other | | 0.1496 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137367 ave 137367 max 137367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137367 Ave neighs/atom = 1184.2 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41808 -13.812802 -13.812802 -0.68077385 0.49277701 -0.72993477 -1.8051638 -13.812802 0 41900 -13.812804 -13.812804 0.010457397 0.020887383 0.031735204 -0.021250397 -13.812804 0 42000 -13.812804 -13.812804 -0.0082749472 -0.010338588 -0.022393369 0.007907115 -13.812804 0 42100 -13.812804 -13.812804 0.0093536946 0.0095134389 0.013935248 0.0046123974 -13.812804 0 42200 -13.812804 -13.812804 0.0012088292 0.0023511007 3.7393898e-05 0.001237993 -13.812804 0 42300 -13.812804 -13.812804 3.3338556e-05 -3.7365027e-05 2.2281147e-06 0.00013515258 -13.812804 0 42400 -13.812804 -13.812804 -1.8631914e-06 3.34894e-06 2.6346385e-06 -1.1573153e-05 -13.812804 0 42500 -13.812804 -13.812804 -4.8729853e-07 -3.0790309e-07 -8.6581614e-07 -2.8817636e-07 -13.812804 0 42514 -13.812804 -13.812804 -6.4293088e-10 -1.8104253e-10 -1.0359269e-09 -7.1182324e-10 -13.812804 0 Loop time of 10.7437 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8128021367 -13.8128040633 -13.8128040633 Force two-norm initial, final = 0.00660838 1.4971e-10 Force max component initial, final = 0.00583609 3.14097e-11 Final line search alpha, max atom move = 0.5 1.57048e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.535 | 10.535 | 10.535 | 0.0 | 98.06 Neigh | 0.0036561 | 0.0036561 | 0.0036561 | 0.0 | 0.03 Comm | 0.056796 | 0.056796 | 0.056796 | 0.0 | 0.53 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.01 Other | | 0.1475 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137303 ave 137303 max 137303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137303 Ave neighs/atom = 1183.65 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42514 -13.813264 -13.813264 -0.71216032 0.56693591 -0.78252775 -1.9208891 -13.813264 0 42600 -13.813266 -13.813266 -0.12220733 0.0012566226 -0.13994055 -0.22793807 -13.813266 0 42700 -13.813266 -13.813266 -0.0045444502 -0.018817621 -0.0036989305 0.0088832006 -13.813266 0 42800 -13.813266 -13.813266 0.0030199188 0.0010220968 0.001878926 0.0061587337 -13.813266 0 42900 -13.813266 -13.813266 0.0017955403 0.0020673365 0.0032887151 3.0569224e-05 -13.813266 0 43000 -13.813266 -13.813266 8.7224221e-05 -7.5814119e-05 -0.00064061151 0.00097809829 -13.813266 0 43100 -13.813266 -13.813266 -0.00020641553 -0.00019192107 -9.2159355e-05 -0.00033516615 -13.813266 0 43200 -13.813266 -13.813266 3.8387012e-06 5.2609571e-06 5.5213324e-06 7.3381417e-07 -13.813266 0 43220 -13.813266 -13.813266 -2.4678859e-10 3.3396118e-10 3.8027265e-09 -4.8770535e-09 -13.813266 0 Loop time of 10.7465 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8132635676 -13.8132657582 -13.8132657582 Force two-norm initial, final = 0.00707358 7.5517e-10 Force max component initial, final = 0.0062101 1.62682e-10 Final line search alpha, max atom move = 0.5 8.13408e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.538 | 10.538 | 10.538 | 0.0 | 98.06 Neigh | 0.003674 | 0.003674 | 0.003674 | 0.0 | 0.03 Comm | 0.056751 | 0.056751 | 0.056751 | 0.0 | 0.53 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.01 Other | | 0.1475 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137303 ave 137303 max 137303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137303 Ave neighs/atom = 1183.65 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43220 -13.813754 -13.813754 -0.77047931 0.56820919 -0.83803147 -2.0416157 -13.813754 0 43300 -13.813756 -13.813756 -0.016827286 0.011884201 0.0066872302 -0.06905329 -13.813756 0 43400 -13.813756 -13.813756 -0.012129193 -0.012682498 0.012616796 -0.036321876 -13.813756 0 43500 -13.813756 -13.813756 -0.0070317514 -0.0035055571 0.00012444762 -0.017714145 -13.813756 0 43600 -13.813756 -13.813756 -1.4991953e-05 0.0014401471 -0.0015187538 3.3630843e-05 -13.813756 0 43700 -13.813756 -13.813756 0.00048417022 -0.00018464626 0.0006336618 0.0010034951 -13.813756 0 43800 -13.813756 -13.813756 -3.3429647e-05 -1.8956273e-05 -4.9773121e-05 -3.1559547e-05 -13.813756 0 43900 -13.813756 -13.813756 6.396e-07 6.6388783e-07 1.3947697e-06 -1.3985758e-07 -13.813756 0 44000 -13.813756 -13.813756 4.0122779e-09 -2.7605872e-11 -3.5966743e-09 1.5661114e-08 -13.813756 0 44100 -13.813756 -13.813756 1.0337165e-10 9.3375874e-10 4.8742594e-10 -1.1110697e-09 -13.813756 0 44119 -13.813756 -13.813756 2.1253601e-09 1.1914795e-09 2.6470737e-09 2.5375272e-09 -13.813756 0 Loop time of 13.6886 on 1 procs for 899 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8137536753 -13.813756148 -13.813756148 Force two-norm initial, final = 0.00749713 1.26134e-11 Force max component initial, final = 0.00660025 8.55744e-12 Final line search alpha, max atom move = 1 8.55744e-12 Iterations, force evaluations = 899 1795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.423 | 13.423 | 13.423 | 0.0 | 98.06 Neigh | 0.003691 | 0.003691 | 0.003691 | 0.0 | 0.03 Comm | 0.072551 | 0.072551 | 0.072551 | 0.0 | 0.53 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.01 Other | | 0.1879 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137303 ave 137303 max 137303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137303 Ave neighs/atom = 1183.65 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44119 -13.814272 -13.814272 -0.81344913 0.60653722 -0.89201855 -2.1548661 -13.814272 0 44200 -13.814274 -13.814274 0.024305562 -0.0086397824 -0.13001988 0.21157635 -13.814274 0 44300 -13.814274 -13.814274 0.047208575 0.060794088 0.051379226 0.02945241 -13.814274 0 44400 -13.814274 -13.814274 -0.0021360329 -0.0025578505 0.0033487484 -0.0071989967 -13.814274 0 44500 -13.814274 -13.814274 0.0043633369 0.0049415585 0.0079529286 0.00019552361 -13.814274 0 44600 -13.814274 -13.814274 -8.9941795e-06 -2.0668975e-05 -5.3495584e-05 4.7182021e-05 -13.814274 0 44700 -13.814274 -13.814274 2.1449049e-07 9.0194491e-07 2.8632582e-07 -5.4479928e-07 -13.814274 0 44800 -13.814274 -13.814274 -1.0746651e-08 -8.7687891e-08 -4.7207887e-08 1.0265583e-07 -13.814274 0 44810 -13.814274 -13.814274 -8.9470476e-09 -7.9122231e-08 -3.5207058e-08 8.7488146e-08 -13.814274 0 Loop time of 10.5489 on 1 procs for 691 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8142716705 -13.8142744301 -13.8142744301 Force two-norm initial, final = 0.00792726 4.0322e-10 Force max component initial, final = 0.0069662 2.82831e-10 Final line search alpha, max atom move = 1 2.82831e-10 Iterations, force evaluations = 691 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.343 | 10.343 | 10.343 | 0.0 | 98.04 Neigh | 0.0041289 | 0.0041289 | 0.0041289 | 0.0 | 0.04 Comm | 0.056016 | 0.056016 | 0.056016 | 0.0 | 0.53 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.00 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.01 Other | | 0.1452 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44810 -13.814817 -13.814817 -0.83398941 0.69427048 -0.94538212 -2.2508566 -13.814817 0 44900 -13.81482 -13.81482 0.13996065 0.22363512 0.16984962 0.026397209 -13.81482 0 45000 -13.81482 -13.81482 0.0096967672 0.029529022 0.016982974 -0.017421694 -13.81482 0 45100 -13.81482 -13.81482 -0.00065108833 0.0032108218 0.00023343725 -0.005397524 -13.81482 0 45159 -13.81482 -13.81482 0.0018513547 -0.0015104543 0.0024909727 0.0045735456 -13.81482 0 Loop time of 5.31485 on 1 procs for 349 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8148167869 -13.8148198284 -13.8148198284 Force two-norm initial, final = 0.00834867 1.98993e-05 Force max component initial, final = 0.00727633 1.47849e-05 Final line search alpha, max atom move = 1 1.47849e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2095 | 5.2095 | 5.2095 | 0.0 | 98.02 Neigh | 0.0036581 | 0.0036581 | 0.0036581 | 0.0 | 0.07 Comm | 0.028213 | 0.028213 | 0.028213 | 0.0 | 0.53 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.00 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.01 Other | | 0.07307 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137303 ave 137303 max 137303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137303 Ave neighs/atom = 1183.65 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45159 -13.815388 -13.815388 -0.87234459 0.69580284 -0.9935554 -2.3192812 -13.815388 0 45200 -13.815391 -13.815391 -0.23808047 -0.27971173 -0.2382734 -0.19625629 -13.815391 0 45300 -13.815392 -13.815392 -0.087981246 -0.15681891 -0.12267262 0.015547787 -13.815392 0 45400 -13.815392 -13.815392 0.0074575603 -0.0048532164 0.014592109 0.012633788 -13.815392 0 45500 -13.815392 -13.815392 0.0024450769 0.004198649 0.0032224786 -8.589692e-05 -13.815392 0 45600 -13.815392 -13.815392 0.00032099151 0.00020455497 0.0002246732 0.00053374637 -13.815392 0 45700 -13.815392 -13.815392 -0.00010300284 -0.0001333678 -0.00010786591 -6.7774806e-05 -13.815392 0 45800 -13.815392 -13.815392 3.4037455e-06 3.3594549e-05 7.1900693e-06 -3.0573382e-05 -13.815392 0 45865 -13.815392 -13.815392 2.6513355e-09 -3.0387124e-08 2.5481458e-08 1.2859673e-08 -13.815392 0 Loop time of 10.7353 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.81538839 -13.8153917177 -13.8153917177 Force two-norm initial, final = 0.00861337 1.48713e-08 Force max component initial, final = 0.00749732 3.39683e-09 Final line search alpha, max atom move = 0.5 1.69841e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.526 | 10.526 | 10.526 | 0.0 | 98.05 Neigh | 0.0036759 | 0.0036759 | 0.0036759 | 0.0 | 0.03 Comm | 0.056855 | 0.056855 | 0.056855 | 0.0 | 0.53 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.01 Other | | 0.1479 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137303 ave 137303 max 137303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137303 Ave neighs/atom = 1183.65 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45865 -13.815985 -13.815985 -0.93364984 0.72331227 -1.0533598 -2.470902 -13.815985 0 45900 -13.815989 -13.815989 -0.021860754 -0.028894442 -0.020647574 -0.016040245 -13.815989 0 46000 -13.815989 -13.815989 -0.0083057127 -0.011179455 -0.0048370215 -0.0089006618 -13.815989 0 46100 -13.815989 -13.815989 8.4908063e-05 2.6648185e-05 0.00056669193 -0.00033861592 -13.815989 0 46200 -13.815989 -13.815989 -3.272925e-06 2.4712283e-06 -2.1679935e-05 9.3899318e-06 -13.815989 0 46221 -13.815989 -13.815989 2.9871048e-08 4.9907057e-08 -9.2458531e-08 1.3216462e-07 -13.815989 0 Loop time of 5.41372 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8159853233 -13.8159889719 -13.8159889719 Force two-norm initial, final = 0.00914887 9.47671e-09 Force max component initial, final = 0.00798723 1.84022e-09 Final line search alpha, max atom move = 0.5 9.20108e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3066 | 5.3066 | 5.3066 | 0.0 | 98.02 Neigh | 0.0036771 | 0.0036771 | 0.0036771 | 0.0 | 0.07 Comm | 0.028756 | 0.028756 | 0.028756 | 0.0 | 0.53 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.00 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.01 Other | | 0.07421 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137303 ave 137303 max 137303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137303 Ave neighs/atom = 1183.65 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46221 -13.816606 -13.816606 -0.9701143 0.7632241 -1.1068368 -2.5667302 -13.816606 0 46300 -13.81661 -13.81661 0.042362486 0.06701961 0.020090046 0.039977804 -13.81661 0 46400 -13.81661 -13.81661 -0.00042091952 -0.0032780949 -0.0085758172 0.010591154 -13.81661 0 46500 -13.81661 -13.81661 -0.00033264358 -0.0031487749 -0.0026293298 0.004780174 -13.81661 0 46600 -13.81661 -13.81661 -0.00087220571 -0.0011278134 -0.0032125213 0.0017237176 -13.81661 0 46700 -13.81661 -13.81661 3.878074e-05 1.5750556e-06 0.00027735718 -0.00016259001 -13.81661 0 46800 -13.81661 -13.81661 -7.7024121e-08 5.7923877e-05 -0.00017984074 0.00012168579 -13.81661 0 46900 -13.81661 -13.81661 -1.1575244e-06 -4.1188942e-06 5.7481824e-06 -5.1018615e-06 -13.81661 0 46927 -13.81661 -13.81661 -7.0353715e-11 -4.2132943e-09 3.632198e-10 3.6390134e-09 -13.81661 0 Loop time of 10.7307 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8166063685 -13.8166103138 -13.8166103138 Force two-norm initial, final = 0.00952884 5.14975e-09 Force max component initial, final = 0.00829675 1.01525e-09 Final line search alpha, max atom move = 0.5 5.07624e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.522 | 10.522 | 10.522 | 0.0 | 98.05 Neigh | 0.00367 | 0.00367 | 0.00367 | 0.0 | 0.03 Comm | 0.057045 | 0.057045 | 0.057045 | 0.0 | 0.53 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.01 Other | | 0.1472 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137367 ave 137367 max 137367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137367 Ave neighs/atom = 1184.2 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46927 -13.81725 -13.81725 -1.0115765 0.78464453 -1.1617361 -2.657638 -13.81725 0 47000 -13.817254 -13.817254 0.05297369 0.10875147 0.020297454 0.02987215 -13.817254 0 47100 -13.817255 -13.817255 -0.0012019093 0.00039094575 -0.0018781754 -0.0021184982 -13.817255 0 47200 -13.817255 -13.817255 -0.00028279131 -0.0054397173 -0.0020542011 0.0066455445 -13.817255 0 47292 -13.817255 -13.817255 4.8695246e-06 3.7726277e-07 9.2848691e-06 4.9464419e-06 -13.817255 0 Loop time of 5.544 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.817250315 -13.8172545533 -13.8172545533 Force two-norm initial, final = 0.00988086 5.85205e-08 Force max component initial, final = 0.00859034 3.0011e-08 Final line search alpha, max atom move = 0.5 1.50055e-08 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4343 | 5.4343 | 5.4343 | 0.0 | 98.02 Neigh | 0.0036819 | 0.0036819 | 0.0036819 | 0.0 | 0.07 Comm | 0.02942 | 0.02942 | 0.02942 | 0.0 | 0.53 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.01 Other | | 0.07607 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137367 ave 137367 max 137367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137367 Ave neighs/atom = 1184.2 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47292 -13.817916 -13.817916 -1.0367648 0.84429039 -1.2130132 -2.7415716 -13.817916 0 47300 -13.817919 -13.817919 0.1542533 0.20060578 0.14101321 0.12114091 -13.817919 0 47400 -13.81792 -13.81792 -0.01508471 -0.010526492 -0.0088123957 -0.025915242 -13.81792 0 47500 -13.81792 -13.81792 -0.0032342597 -0.011269523 0.01718816 -0.015621416 -13.81792 0 47600 -13.81792 -13.81792 0.0015161923 -0.00011256811 0.0018800786 0.0027810663 -13.81792 0 47700 -13.81792 -13.81792 6.2966623e-05 7.2358977e-05 3.5295437e-05 8.1245455e-05 -13.81792 0 47800 -13.81792 -13.81792 9.7310288e-06 1.1060569e-05 3.7485265e-05 -1.9352748e-05 -13.81792 0 47900 -13.81792 -13.81792 -4.5291544e-08 7.7360271e-08 -6.7298969e-08 -1.4593593e-07 -13.81792 0 48000 -13.81792 -13.81792 -3.8522981e-10 -5.7217436e-09 1.2045232e-08 -7.4791779e-09 -13.81792 0 48100 -13.81792 -13.81792 -2.9895331e-08 -2.3903327e-08 3.3391812e-08 -9.9174477e-08 -13.81792 0 48112 -13.81792 -13.81792 -1.296029e-08 -7.7027027e-09 -2.5629454e-08 -5.5487132e-09 -13.81792 0 Loop time of 12.4491 on 1 procs for 820 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8179158165 -13.8179203378 -13.8179203378 Force two-norm initial, final = 0.0102404 9.02971e-11 Force max component initial, final = 0.00886136 8.28381e-11 Final line search alpha, max atom move = 1 8.28381e-11 Iterations, force evaluations = 820 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.207 | 12.207 | 12.207 | 0.0 | 98.06 Neigh | 0.0036752 | 0.0036752 | 0.0036752 | 0.0 | 0.03 Comm | 0.065804 | 0.065804 | 0.065804 | 0.0 | 0.53 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.00 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.01 Other | | 0.171 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137303 ave 137303 max 137303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137303 Ave neighs/atom = 1183.65 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48112 -13.818601 -13.818601 -1.0665167 0.88558112 -1.2655821 -2.8195492 -13.818601 0 48200 -13.818606 -13.818606 -0.016560005 0.020920391 -0.021323403 -0.049277003 -13.818606 0 48300 -13.818606 -13.818606 0.0066659379 -0.0054986841 0.0094483632 0.016048135 -13.818606 0 48400 -13.818606 -13.818606 -0.0057093867 0.0010724099 -0.004451774 -0.013748796 -13.818606 0 48500 -13.818606 -13.818606 0.00068412198 0.00058519622 0.00067278648 0.00079438325 -13.818606 0 48600 -13.818606 -13.818606 -0.00020672425 -0.00017048038 -0.00014441392 -0.00030527845 -13.818606 0 48700 -13.818606 -13.818606 4.7332653e-07 3.9530115e-07 1.3771608e-07 8.8696237e-07 -13.818606 0 48800 -13.818606 -13.818606 -2.0144313e-09 -1.0299373e-09 1.7206686e-09 -6.7340251e-09 -13.818606 0 48897 -13.818606 -13.818606 2.5980715e-10 1.005904e-10 7.5349002e-10 -7.4658958e-11 -13.818606 0 Loop time of 11.9327 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8186013445 -13.8186061383 -13.8186061383 Force two-norm initial, final = 0.0105692 2.9591e-12 Force max component initial, final = 0.00911311 2.43531e-12 Final line search alpha, max atom move = 1 2.43531e-12 Iterations, force evaluations = 785 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.701 | 11.701 | 11.701 | 0.0 | 98.06 Neigh | 0.003675 | 0.003675 | 0.003675 | 0.0 | 0.03 Comm | 0.063088 | 0.063088 | 0.063088 | 0.0 | 0.53 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.00 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.01 Other | | 0.1642 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137319 ave 137319 max 137319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137319 Ave neighs/atom = 1183.78 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48897 -13.819305 -13.819305 -1.093601 0.92735716 -1.3176883 -2.8904718 -13.819305 0 48900 -13.819306 -13.819306 0.45700746 -0.58934679 1.0534496 0.90691962 -13.819306 0 49000 -13.81931 -13.81931 -0.00084279175 -0.002452303 0.0043942167 -0.004470289 -13.81931 0 49100 -13.81931 -13.81931 -0.0039268168 -0.0034468113 -0.0051533584 -0.0031802807 -13.81931 0 49200 -13.81931 -13.81931 -2.8259052e-05 -0.00014939065 -0.00017762891 0.0002422424 -13.81931 0 49300 -13.81931 -13.81931 3.9549005e-06 6.2370698e-06 6.2654935e-06 -6.3786186e-07 -13.81931 0 49400 -13.81931 -13.81931 7.3407539e-06 -2.1962937e-06 1.7985295e-05 6.2332605e-06 -13.81931 0 49500 -13.81931 -13.81931 -1.9071838e-06 -1.9127129e-06 1.8922267e-06 -5.7010651e-06 -13.81931 0 49600 -13.81931 -13.81931 2.0516359e-08 -5.5175268e-08 9.3523493e-08 2.320085e-08 -13.81931 0 49623 -13.81931 -13.81931 -9.9915008e-09 6.7762134e-08 -8.3097017e-08 -1.463962e-08 -13.81931 0 Loop time of 11.0234 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.8193052599 -13.8193103106 -13.8193103106 Force two-norm initial, final = 0.0108778 8.96136e-10 Force max component initial, final = 0.00934203 2.68564e-10 Final line search alpha, max atom move = 0.5 1.34282e-10 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.805 | 10.805 | 10.805 | 0.0 | 98.02 Neigh | 0.0073521 | 0.0073521 | 0.0073521 | 0.0 | 0.07 Comm | 0.058451 | 0.058451 | 0.058451 | 0.0 | 0.53 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.01 Other | | 0.1514 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137319 ave 137319 max 137319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137319 Ave neighs/atom = 1183.78 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49623 -13.820026 -13.820026 -1.1177853 0.96962472 -1.36925 -2.9537307 -13.820026 0 49700 -13.820031 -13.820031 -0.26251271 -0.21843847 -0.42528813 -0.14381154 -13.820031 0 49800 -13.820031 -13.820031 -0.00097674479 0.003904501 0.0070929572 -0.013927693 -13.820031 0 49900 -13.820031 -13.820031 -0.00032873216 0.00048014636 -0.001458042 -8.3008402e-06 -13.820031 0 50000 -13.820031 -13.820031 0.00013396002 0.00064953685 -0.00058410781 0.00033645102 -13.820031 0 50100 -13.820031 -13.820031 1.793953e-05 -3.1557159e-07 7.7393514e-06 4.639481e-05 -13.820031 0 50200 -13.820031 -13.820031 8.7392566e-06 -2.2395121e-06 -8.9566282e-06 3.741391e-05 -13.820031 0 50262 -13.820031 -13.820031 -1.5757771e-05 -3.3366694e-05 -3.3826449e-05 1.991983e-05 -13.820031 0 Loop time of 9.71219 on 1 procs for 639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8200257608 -13.8200310487 -13.8200310487 Force two-norm initial, final = 0.0111646 1.69011e-07 Force max component initial, final = 0.00954616 1.09321e-07 Final line search alpha, max atom move = 1 1.09321e-07 Iterations, force evaluations = 639 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5192 | 9.5192 | 9.5192 | 0.0 | 98.01 Neigh | 0.0073261 | 0.0073261 | 0.0073261 | 0.0 | 0.08 Comm | 0.051493 | 0.051493 | 0.051493 | 0.0 | 0.53 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.01 Other | | 0.1333 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137319 ave 137319 max 137319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137319 Ave neighs/atom = 1183.78 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50262 -13.820761 -13.820761 -1.1493674 0.98747177 -1.4201983 -3.0153756 -13.820761 0 50300 -13.820766 -13.820766 0.10465023 0.052683809 0.17996886 0.081298025 -13.820766 0 50400 -13.820766 -13.820766 -0.078748564 -0.091147452 -0.048144646 -0.096953595 -13.820766 0 50500 -13.820766 -13.820766 0.010921513 0.023735904 -0.016365448 0.025394084 -13.820766 0 50600 -13.820766 -13.820766 0.00026721016 0.0034094632 0.006117523 -0.0087253557 -13.820766 0 50700 -13.820766 -13.820766 0.0017309162 0.0016929309 4.2292687e-05 0.003457525 -13.820766 0 50800 -13.820766 -13.820766 -0.00082205526 0.00040849788 -0.002541008 -0.00033365568 -13.820766 0 50900 -13.820766 -13.820766 0.00019270928 0.00051524129 0.00036015745 -0.0002972709 -13.820766 0 51000 -13.820766 -13.820766 5.5143506e-05 3.9347378e-05 6.0761887e-05 6.5321252e-05 -13.820766 0 51100 -13.820766 -13.820766 -8.9640982e-06 4.6632786e-05 -1.234181e-05 -6.118327e-05 -13.820766 0 51200 -13.820766 -13.820766 -2.8798435e-06 -5.6274741e-06 -2.4080753e-06 -6.0398113e-07 -13.820766 0 51300 -13.820766 -13.820766 1.7132641e-06 1.2538071e-06 2.7047444e-07 3.6155108e-06 -13.820766 0 51319 -13.820766 -13.820766 -2.9610129e-09 -7.992081e-10 -4.9916805e-09 -3.09215e-09 -13.820766 0 Loop time of 16.0619 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8207608795 -13.8207663879 -13.8207663879 Force two-norm initial, final = 0.0114236 7.61305e-10 Force max component initial, final = 0.00974505 1.34423e-10 Final line search alpha, max atom move = 0.5 6.72116e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.748 | 15.748 | 15.748 | 0.0 | 98.04 Neigh | 0.0072989 | 0.0072989 | 0.0072989 | 0.0 | 0.05 Comm | 0.085119 | 0.085119 | 0.085119 | 0.0 | 0.53 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0010817 | 0.0010817 | 0.0010817 | 0.0 | 0.01 Other | | 0.2206 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137319 ave 137319 max 137319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137319 Ave neighs/atom = 1183.78 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51319 -13.821509 -13.821509 -1.156498 1.0555223 -1.4703354 -3.054681 -13.821509 0 51400 -13.821514 -13.821514 0.035626862 -0.0061108467 0.011568749 0.10142268 -13.821514 0 51500 -13.821514 -13.821514 0.005875521 0.0053114261 0.0054595237 0.006855613 -13.821514 0 51600 -13.821514 -13.821514 -0.00049231298 -0.00098101116 -0.0011131679 0.00061724016 -13.821514 0 51700 -13.821514 -13.821514 2.0467693e-05 -0.00016230418 0.00023439546 -1.0688206e-05 -13.821514 0 51707 -13.821514 -13.821514 -5.5311988e-07 2.8930846e-05 1.8047644e-05 -4.863785e-05 -13.821514 0 Loop time of 5.88136 on 1 procs for 388 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8215085517 -13.821514239 -13.821514239 Force two-norm initial, final = 0.0116656 2.39518e-07 Force max component initial, final = 0.00987172 1.57183e-07 Final line search alpha, max atom move = 0.5 7.85914e-08 Iterations, force evaluations = 388 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7615 | 5.7615 | 5.7615 | 0.0 | 97.96 Neigh | 0.0073328 | 0.0073328 | 0.0073328 | 0.0 | 0.12 Comm | 0.031498 | 0.031498 | 0.031498 | 0.0 | 0.54 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.01 Other | | 0.08051 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137415 ave 137415 max 137415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137415 Ave neighs/atom = 1184.61 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51707 -13.822266 -13.822266 -1.1704045 1.0992851 -1.5195822 -3.0909164 -13.822266 0 51800 -13.822272 -13.822272 0.013986371 0.038564109 -0.016770964 0.020165969 -13.822272 0 51900 -13.822272 -13.822272 0.0017093695 -0.013827107 0.018078432 0.00087678291 -13.822272 0 52000 -13.822272 -13.822272 0.00051672494 0.0052231145 -0.0023831309 -0.0012898088 -13.822272 0 52100 -13.822272 -13.822272 5.0350066e-05 -3.3427399e-05 0.0015332102 -0.0013487327 -13.822272 0 52200 -13.822272 -13.822272 8.1207178e-05 -8.4599575e-05 0.00017828322 0.00014993789 -13.822272 0 52300 -13.822272 -13.822272 -7.1575709e-07 -1.3031836e-06 -4.5671247e-07 -3.8737521e-07 -13.822272 0 52400 -13.822272 -13.822272 -9.8289097e-09 3.0476911e-08 -3.7766492e-08 -2.2197149e-08 -13.822272 0 52417 -13.822272 -13.822272 -3.2713443e-11 2.2514894e-09 7.8612817e-10 -3.1357579e-09 -13.822272 0 Loop time of 10.8053 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8222663095 -13.8222721497 -13.8222721497 Force two-norm initial, final = 0.0118761 1.49858e-11 Force max component initial, final = 0.00998846 1.01335e-11 Final line search alpha, max atom move = 0.5 5.06673e-12 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.591 | 10.591 | 10.591 | 0.0 | 98.02 Neigh | 0.0073593 | 0.0073593 | 0.0073593 | 0.0 | 0.07 Comm | 0.057503 | 0.057503 | 0.057503 | 0.0 | 0.53 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.01 Other | | 0.1482 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137415 ave 137415 max 137415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137415 Ave neighs/atom = 1184.61 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52417 -13.823032 -13.823032 -1.1803041 1.1434544 -1.5678338 -3.1165329 -13.823032 0 52500 -13.823038 -13.823038 0.0010650527 -0.0095747682 0.034037696 -0.02126777 -13.823038 0 52600 -13.823038 -13.823038 -0.001220851 -0.0057540818 -0.00054770619 0.0026392351 -13.823038 0 52700 -13.823038 -13.823038 0.00043038866 0.0016750132 4.414818e-05 -0.0004279954 -13.823038 0 52772 -13.823038 -13.823038 9.2245763e-08 -7.8705902e-07 1.206289e-06 -1.4249266e-07 -13.823038 0 Loop time of 5.41038 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8230315925 -13.8230375493 -13.8230375493 Force two-norm initial, final = 0.0120569 1.47575e-07 Force max component initial, final = 0.0100709 3.22218e-08 Final line search alpha, max atom move = 0.5 1.61109e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2992 | 5.2992 | 5.2992 | 0.0 | 97.94 Neigh | 0.0074849 | 0.0074849 | 0.0074849 | 0.0 | 0.14 Comm | 0.02901 | 0.02901 | 0.02901 | 0.0 | 0.54 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.01 Other | | 0.07426 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137415 ave 137415 max 137415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137415 Ave neighs/atom = 1184.61 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52772 -13.823802 -13.823802 -1.1858851 1.1880921 -1.614881 -3.1308665 -13.823802 0 52800 -13.823807 -13.823807 0.010604835 -0.079094325 0.031130586 0.079778244 -13.823807 0 52900 -13.823808 -13.823808 0.015455257 0.072838468 -0.0087471646 -0.017725533 -13.823808 0 53000 -13.823808 -13.823808 -0.021636023 -0.03144365 -0.0073003787 -0.026164041 -13.823808 0 53100 -13.823808 -13.823808 -0.0088961969 -0.057847769 0.009423907 0.021735271 -13.823808 0 53200 -13.823808 -13.823808 -0.00024634227 0.00088203962 -0.0013682242 -0.00025284224 -13.823808 0 53300 -13.823808 -13.823808 8.8630619e-05 0.00024848793 -9.7749192e-05 0.00011515312 -13.823808 0 53400 -13.823808 -13.823808 -0.00025396409 -0.00020822301 -0.00028081024 -0.00027285904 -13.823808 0 53500 -13.823808 -13.823808 -4.8150345e-05 -4.5799065e-05 -2.7255272e-05 -7.1396697e-05 -13.823808 0 53600 -13.823808 -13.823808 -5.7733719e-08 -3.9800401e-07 1.2005508e-08 2.1279735e-07 -13.823808 0 53630 -13.823808 -13.823808 -6.4788182e-08 4.3663434e-08 -1.1905424e-07 -1.1897375e-07 -13.823808 0 Loop time of 13.0546 on 1 procs for 858 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8238016147 -13.823807647 -13.823807647 Force two-norm initial, final = 0.0122064 1.7839e-09 Force max component initial, final = 0.0101168 3.84695e-10 Final line search alpha, max atom move = 1 3.84695e-10 Iterations, force evaluations = 858 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.798 | 12.798 | 12.798 | 0.0 | 98.03 Neigh | 0.007303 | 0.007303 | 0.007303 | 0.0 | 0.06 Comm | 0.069144 | 0.069144 | 0.069144 | 0.0 | 0.53 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.01 Other | | 0.1794 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137415 ave 137415 max 137415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137415 Ave neighs/atom = 1184.61 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53630 -13.824573 -13.824573 -1.200912 1.2041186 -1.6698277 -3.1370271 -13.824573 0 53700 -13.824579 -13.824579 0.055423666 0.060330325 0.044091533 0.061849141 -13.824579 0 53800 -13.824579 -13.824579 0.016446314 0.0024310175 0.023109754 0.023798172 -13.824579 0 53900 -13.824579 -13.824579 0.059263695 0.028948248 0.091216557 0.057626279 -13.824579 0 54000 -13.824579 -13.824579 -0.047596737 -0.054138316 -0.032174424 -0.05647747 -13.824579 0 54100 -13.82458 -13.82458 -0.0029725035 0.007190226 -0.013442606 -0.0026651303 -13.82458 0 54200 -13.82458 -13.82458 -0.00046742549 0.00013861279 -0.00068439653 -0.00085649274 -13.82458 0 54300 -13.82458 -13.82458 -0.00089383427 -0.0046805009 0.00055852845 0.0014404697 -13.82458 0 54400 -13.82458 -13.82458 5.6540514e-05 0.00046038094 -0.00034006055 4.9301154e-05 -13.82458 0 54500 -13.82458 -13.82458 3.495463e-05 -1.6478684e-06 4.1394804e-05 6.5116954e-05 -13.82458 0 54600 -13.82458 -13.82458 5.2772641e-06 1.82173e-05 2.112763e-05 -2.3513138e-05 -13.82458 0 54700 -13.82458 -13.82458 3.7032404e-07 -2.2192339e-06 7.7449518e-07 2.5557109e-06 -13.82458 0 54800 -13.82458 -13.82458 -5.4030394e-10 1.7669724e-08 -5.3649899e-08 3.4359263e-08 -13.82458 0 54900 -13.82458 -13.82458 2.208429e-09 1.6217353e-09 4.0896571e-09 9.1389452e-10 -13.82458 0 54932 -13.82458 -13.82458 3.1956024e-11 -2.0796205e-10 -7.097475e-11 3.7480487e-10 -13.82458 0 Loop time of 19.7781 on 1 procs for 1302 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8245734408 -13.8245795087 -13.8245795087 Force two-norm initial, final = 0.0123164 1.52066e-12 Force max component initial, final = 0.0101364 1.21108e-12 Final line search alpha, max atom move = 1 1.21108e-12 Iterations, force evaluations = 1302 2600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.393 | 19.393 | 19.393 | 0.0 | 98.05 Neigh | 0.0073462 | 0.0073462 | 0.0073462 | 0.0 | 0.04 Comm | 0.1046 | 0.1046 | 0.1046 | 0.0 | 0.53 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.0013533 | 0.0013533 | 0.0013533 | 0.0 | 0.01 Other | | 0.2716 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137399 ave 137399 max 137399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137399 Ave neighs/atom = 1184.47 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54932 -13.825344 -13.825344 -1.1758562 1.2974319 -1.7048143 -3.1201861 -13.825344 0 55000 -13.82535 -13.82535 -0.05388156 -0.031358052 -0.019631457 -0.11065517 -13.82535 0 55100 -13.82535 -13.82535 -0.015172077 -0.028559583 -0.0046260924 -0.012330556 -13.82535 0 55200 -13.82535 -13.82535 0.0088269136 -0.0051699044 0.020061435 0.011589211 -13.82535 0 55300 -13.82535 -13.82535 0.0035227542 -0.0074725312 0.0046445387 0.013396255 -13.82535 0 55400 -13.82535 -13.82535 0.0031217753 0.0040524947 0.0038148028 0.0014980284 -13.82535 0 55500 -13.82535 -13.82535 3.0975403e-06 -5.6382267e-06 1.4739789e-05 1.9105896e-07 -13.82535 0 55600 -13.82535 -13.82535 8.0632628e-07 5.300369e-07 6.1806158e-07 1.2708804e-06 -13.82535 0 55636 -13.82535 -13.82535 -6.0835342e-09 -1.1164635e-08 -1.0842721e-08 3.7567535e-09 -13.82535 0 Loop time of 10.7218 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.825343828 -13.8253498691 -13.8253498691 Force two-norm initial, final = 0.0124188 1.27451e-10 Force max component initial, final = 0.0100816 3.60715e-11 Final line search alpha, max atom move = 0.5 1.80358e-11 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.509 | 10.509 | 10.509 | 0.0 | 98.02 Neigh | 0.0073099 | 0.0073099 | 0.0073099 | 0.0 | 0.07 Comm | 0.056946 | 0.056946 | 0.056946 | 0.0 | 0.53 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.01 Other | | 0.1473 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137431 ave 137431 max 137431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137431 Ave neighs/atom = 1184.75 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55636 -13.826109 -13.826109 -1.173507 1.3240053 -1.7472203 -3.097306 -13.826109 0 55700 -13.826115 -13.826115 -0.0011540693 -0.029142783 -0.048459608 0.074140183 -13.826115 0 55800 -13.826115 -13.826115 0.071332242 0.0029959261 0.03894373 0.17205707 -13.826115 0 55900 -13.826115 -13.826115 0.039557774 0.093122665 0.031665823 -0.0061151684 -13.826115 0 56000 -13.826115 -13.826115 0.0094077097 0.023523959 0.014379313 -0.009680143 -13.826115 0 56100 -13.826115 -13.826115 -0.00071318457 -8.0338522e-05 -0.0010380105 -0.0010212047 -13.826115 0 56200 -13.826115 -13.826115 -0.00092273821 -0.0032174776 -0.00025089861 0.00070016154 -13.826115 0 56300 -13.826115 -13.826115 2.2111393e-06 6.1510969e-05 1.2540849e-05 -6.74184e-05 -13.826115 0 56368 -13.826115 -13.826115 -5.1365919e-08 5.4118325e-07 -8.5772401e-07 1.62443e-07 -13.826115 0 Loop time of 11.138 on 1 procs for 732 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8261092009 -13.8261151727 -13.8261151727 Force two-norm initial, final = 0.0124469 1.05003e-08 Force max component initial, final = 0.0100073 2.77124e-09 Final line search alpha, max atom move = 0.5 1.38562e-09 Iterations, force evaluations = 732 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.916 | 10.916 | 10.916 | 0.0 | 98.01 Neigh | 0.0074201 | 0.0074201 | 0.0074201 | 0.0 | 0.07 Comm | 0.059503 | 0.059503 | 0.059503 | 0.0 | 0.53 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.01 Other | | 0.1541 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137511 ave 137511 max 137511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137511 Ave neighs/atom = 1185.44 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56368 -13.826866 -13.826866 -1.1584307 1.3699355 -1.7876821 -3.0575456 -13.826866 0 56400 -13.826871 -13.826871 -0.12896339 -0.2154991 -0.15863475 -0.012756313 -13.826871 0 56500 -13.826871 -13.826871 0.073723968 0.045228408 0.067417839 0.10852566 -13.826871 0 56600 -13.826872 -13.826872 -0.029900844 -0.028166601 -0.063459822 0.0019238903 -13.826872 0 56700 -13.826872 -13.826872 -0.01349333 -0.034691807 -0.024835062 0.019046878 -13.826872 0 56800 -13.826872 -13.826872 -0.0010346873 -0.00093136498 -0.0030253494 0.00085265236 -13.826872 0 56900 -13.826872 -13.826872 9.3171841e-06 7.9933978e-05 7.663618e-05 -0.00012861861 -13.826872 0 57000 -13.826872 -13.826872 -7.4029526e-06 -1.6462342e-05 -1.3849884e-05 8.1033686e-06 -13.826872 0 57074 -13.826872 -13.826872 4.4781551e-10 -4.5076259e-08 4.7905084e-08 -1.485378e-09 -13.826872 0 Loop time of 10.7635 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.826865788 -13.8268716337 -13.8268716337 Force two-norm initial, final = 0.0124514 4.81488e-10 Force max component initial, final = 0.00987848 1.54772e-10 Final line search alpha, max atom move = 0.5 7.73862e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.549 | 10.549 | 10.549 | 0.0 | 98.01 Neigh | 0.0073278 | 0.0073278 | 0.0073278 | 0.0 | 0.07 Comm | 0.057487 | 0.057487 | 0.057487 | 0.0 | 0.53 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.00 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.01 Other | | 0.1484 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137511 ave 137511 max 137511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137511 Ave neighs/atom = 1185.44 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57074 -13.82761 -13.82761 -1.1373064 1.4160007 -1.82596 -3.0019598 -13.82761 0 57100 -13.827615 -13.827615 0.10475678 0.1124568 0.1481482 0.05366533 -13.827615 0 57200 -13.827615 -13.827615 0.021900089 0.032176522 0.032583047 0.00094069748 -13.827615 0 57300 -13.827615 -13.827615 0.003161866 0.0069167302 0.0055476689 -0.002978801 -13.827615 0 57400 -13.827615 -13.827615 0.0030865686 0.0050681828 0.0087471947 -0.0045556716 -13.827615 0 57500 -13.827615 -13.827615 -0.0024486301 -0.0015033666 -0.0039251531 -0.0019173706 -13.827615 0 57600 -13.827615 -13.827615 -0.00033692141 0.0014619204 -0.00096154724 -0.0015111374 -13.827615 0 57700 -13.827615 -13.827615 0.00044505117 0.00097048226 5.6303588e-05 0.00030836766 -13.827615 0 57778 -13.827615 -13.827615 -1.4650025e-05 -5.0433104e-05 1.8727733e-05 -1.2244705e-05 -13.827615 0 Loop time of 10.7285 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8276095795 -13.8276152424 -13.8276152424 Force two-norm initial, final = 0.0124154 2.8728e-07 Force max component initial, final = 0.00969856 1.62925e-07 Final line search alpha, max atom move = 0.5 8.14626e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.514 | 10.514 | 10.514 | 0.0 | 98.01 Neigh | 0.0073409 | 0.0073409 | 0.0073409 | 0.0 | 0.07 Comm | 0.057504 | 0.057504 | 0.057504 | 0.0 | 0.54 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.01 Other | | 0.1482 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137511 ave 137511 max 137511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137511 Ave neighs/atom = 1185.44 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57778 -13.828336 -13.828336 -1.1097933 1.4620447 -1.8617979 -2.9296268 -13.828336 0 57800 -13.828341 -13.828341 0.059396917 0.05064508 0.019535235 0.10801043 -13.828341 0 57900 -13.828342 -13.828342 0.10421554 0.24579573 0.1137959 -0.046945021 -13.828342 0 58000 -13.828342 -13.828342 -0.0032026561 -0.0041767496 -0.0028982583 -0.0025329604 -13.828342 0 58100 -13.828342 -13.828342 0.0004981706 0.00029886969 -0.0004056853 0.0016013274 -13.828342 0 58200 -13.828342 -13.828342 5.9916331e-05 0.00015441123 0.00014897911 -0.00012364135 -13.828342 0 58300 -13.828342 -13.828342 -0.00018310723 -0.00013320016 -0.00014482642 -0.00027129512 -13.828342 0 58400 -13.828342 -13.828342 -1.0269346e-05 -2.3804178e-05 -2.2158829e-05 1.5154969e-05 -13.828342 0 58489 -13.828342 -13.828342 4.0586857e-09 9.4845978e-07 5.8132323e-07 -1.5176069e-06 -13.828342 0 Loop time of 10.8339 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8283363146 -13.8283417367 -13.8283417367 Force two-norm initial, final = 0.0123377 1.09697e-08 Force max component initial, final = 0.00946454 4.90287e-09 Final line search alpha, max atom move = 0.5 2.45144e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.618 | 10.618 | 10.618 | 0.0 | 98.00 Neigh | 0.0074153 | 0.0074153 | 0.0074153 | 0.0 | 0.07 Comm | 0.058086 | 0.058086 | 0.058086 | 0.0 | 0.54 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.01 Other | | 0.1499 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137511 ave 137511 max 137511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137511 Ave neighs/atom = 1185.44 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58489 -13.829042 -13.829042 -1.103696 1.4581483 -1.8979519 -2.8712843 -13.829042 0 58500 -13.829045 -13.829045 0.59057099 0.66841193 0.010287758 1.0930133 -13.829045 0 58600 -13.829047 -13.829047 -0.12917037 -0.043389742 -0.10214606 -0.24197531 -13.829047 0 58700 -13.829047 -13.829047 0.0024809304 -0.0028045751 0.0004580481 0.0097893183 -13.829047 0 58800 -13.829047 -13.829047 0.00019873377 0.00051212067 0.0020206513 -0.0019365707 -13.829047 0 58844 -13.829047 -13.829047 -1.006274e-06 1.4792967e-05 -1.2053637e-05 -5.7581526e-06 -13.829047 0 Loop time of 5.42428 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8290416598 -13.82904681 -13.82904681 Force two-norm initial, final = 0.0122368 1.43933e-06 Force max component initial, final = 0.00927575 3.41588e-07 Final line search alpha, max atom move = 0.5 1.70794e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3122 | 5.3122 | 5.3122 | 0.0 | 97.93 Neigh | 0.0073199 | 0.0073199 | 0.0073199 | 0.0 | 0.13 Comm | 0.029145 | 0.029145 | 0.029145 | 0.0 | 0.54 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.01 Other | | 0.07518 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137511 ave 137511 max 137511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137511 Ave neighs/atom = 1185.44 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58844 -13.829721 -13.829721 -1.0342912 1.5537064 -1.9253283 -2.7312518 -13.829721 0 58900 -13.829725 -13.829725 0.0098797535 0.015786604 -0.038938957 0.052791614 -13.829725 0 59000 -13.829726 -13.829726 -0.0039957996 -0.0022348362 -0.015051805 0.0052992426 -13.829726 0 59100 -13.829726 -13.829726 -0.0007163107 -0.0015699775 -0.0029731178 0.0023941632 -13.829726 0 59200 -13.829726 -13.829726 -0.0050935143 -0.0053300894 -0.0048342613 -0.0051161921 -13.829726 0 59300 -13.829726 -13.829726 -0.0024721514 -0.0035447616 -0.0039476171 7.5924463e-05 -13.829726 0 59400 -13.829726 -13.829726 -1.3800339e-05 6.7954879e-05 -0.00024399013 0.00013463423 -13.829726 0 59500 -13.829726 -13.829726 5.1732584e-05 0.00028200895 4.2722925e-05 -0.00016953412 -13.829726 0 59550 -13.829726 -13.829726 -3.4571635e-07 -1.6233883e-06 -8.0933005e-07 1.3955694e-06 -13.829726 0 Loop time of 10.755 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8297207799 -13.8297255603 -13.8297255603 Force two-norm initial, final = 0.012056 3.72372e-07 Force max component initial, final = 0.00882308 8.99879e-08 Final line search alpha, max atom move = 0.5 4.4994e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.541 | 10.541 | 10.541 | 0.0 | 98.01 Neigh | 0.0073671 | 0.0073671 | 0.0073671 | 0.0 | 0.07 Comm | 0.057612 | 0.057612 | 0.057612 | 0.0 | 0.54 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.00 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.01 Other | | 0.1481 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137543 ave 137543 max 137543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137543 Ave neighs/atom = 1185.72 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59550 -13.830369 -13.830369 -1.0277059 1.5799347 -1.9534624 -2.7095901 -13.830369 0 59600 -13.830373 -13.830373 -0.094450483 -0.26568891 -0.17622136 0.15855882 -13.830373 0 59700 -13.830373 -13.830373 0.033866905 0.11648016 -0.013649075 -0.0012303668 -13.830373 0 59800 -13.830373 -13.830373 -0.019421959 -0.044524188 -0.0047678467 -0.0089738431 -13.830373 0 59900 -13.830373 -13.830373 0.026983263 0.050246723 0.012368178 0.018334889 -13.830373 0 60000 -13.830373 -13.830373 -0.0014837156 -0.0051260758 -0.0037764046 0.0044513335 -13.830373 0 60100 -13.830373 -13.830373 -0.00049199326 -0.0011149557 0.0014327781 -0.0017938021 -13.830373 0 60200 -13.830373 -13.830373 -0.00012699193 -0.00017956272 -0.00017620406 -2.5209003e-05 -13.830373 0 60256 -13.830373 -13.830373 -7.0872987e-08 1.1852454e-06 -3.2673535e-07 -1.071129e-06 -13.830373 0 Loop time of 10.7665 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8303686703 -13.8303731045 -13.8303731045 Force two-norm initial, final = 0.0120743 4.40855e-07 Force max component initial, final = 0.00875283 8.63652e-08 Final line search alpha, max atom move = 0.5 4.31826e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.552 | 10.552 | 10.552 | 0.0 | 98.01 Neigh | 0.007405 | 0.007405 | 0.007405 | 0.0 | 0.07 Comm | 0.057562 | 0.057562 | 0.057562 | 0.0 | 0.53 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.01 Other | | 0.1485 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137543 ave 137543 max 137543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137543 Ave neighs/atom = 1185.72 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60256 -13.83098 -13.83098 -0.92923994 1.6438918 -1.9760839 -2.4555277 -13.83098 0 60300 -13.830984 -13.830984 0.061254301 0.23830968 -0.12883741 0.074290634 -13.830984 0 60400 -13.830984 -13.830984 -0.0023536824 -0.0052656803 -0.0016625524 -0.00013281439 -13.830984 0 60500 -13.830984 -13.830984 -0.0038333853 0.0028509279 -0.007048803 -0.0073022808 -13.830984 0 60600 -13.830984 -13.830984 -0.00011275902 -0.00022929273 -1.8187262e-06 -0.0001071656 -13.830984 0 60623 -13.830984 -13.830984 -1.4491576e-05 -2.4339601e-05 -4.7658783e-06 -1.4369249e-05 -13.830984 0 Loop time of 5.61354 on 1 procs for 367 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8309802984 -13.8309842323 -13.8309842323 Force two-norm initial, final = 0.0116103 1.37985e-07 Force max component initial, final = 0.00793189 7.86168e-08 Final line search alpha, max atom move = 0.5 3.93084e-08 Iterations, force evaluations = 367 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4981 | 5.4981 | 5.4981 | 0.0 | 97.94 Neigh | 0.007364 | 0.007364 | 0.007364 | 0.0 | 0.13 Comm | 0.030218 | 0.030218 | 0.030218 | 0.0 | 0.54 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.01 Other | | 0.0774 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137575 ave 137575 max 137575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137575 Ave neighs/atom = 1185.99 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60623 -13.83155 -13.83155 -0.86485104 1.6876937 -1.9958638 -2.286383 -13.83155 0 60700 -13.831553 -13.831553 -0.03620102 -0.25731774 -0.054929204 0.20364388 -13.831553 0 60800 -13.831554 -13.831554 -0.0054349818 0.0013516884 -0.015693513 -0.0019631212 -13.831554 0 60900 -13.831554 -13.831554 -0.0014544907 -0.0019383706 0.00050471356 -0.0029298151 -13.831554 0 60942 -13.831554 -13.831554 0.00010828906 0.00040323803 -3.6164284e-06 -7.4754431e-05 -13.831554 0 Loop time of 4.8864 on 1 procs for 319 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8315500486 -13.8315535053 -13.8315535053 Force two-norm initial, final = 0.0113305 1.32667e-06 Force max component initial, final = 0.00738531 1.30242e-06 Final line search alpha, max atom move = 1 1.30242e-06 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7849 | 4.7849 | 4.7849 | 0.0 | 97.92 Neigh | 0.0074396 | 0.0074396 | 0.0074396 | 0.0 | 0.15 Comm | 0.026326 | 0.026326 | 0.026326 | 0.0 | 0.54 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.01 Other | | 0.06727 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137575 ave 137575 max 137575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137575 Ave neighs/atom = 1185.99 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60942 -13.832072 -13.832072 -0.79219331 1.7308357 -2.0116045 -2.0958111 -13.832072 0 61000 -13.832075 -13.832075 0.0070537844 0.012534447 -0.010435747 0.019062653 -13.832075 0 61100 -13.832075 -13.832075 7.5625156e-05 0.0010508315 -0.00093259368 0.00010863762 -13.832075 0 61200 -13.832075 -13.832075 0.00052459041 0.001662782 0.0020431089 -0.0021321196 -13.832075 0 61300 -13.832075 -13.832075 1.1893778e-07 6.6236735e-07 -2.7210367e-06 2.4154827e-06 -13.832075 0 61307 -13.832075 -13.832075 -1.1445733e-07 -2.1352827e-07 -9.622414e-08 -3.3619572e-08 -13.832075 0 Loop time of 5.56273 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8320724876 -13.8320754443 -13.8320754443 Force two-norm initial, final = 0.0110205 1.34225e-08 Force max component initial, final = 0.00676957 2.67563e-09 Final line search alpha, max atom move = 0.5 1.33781e-09 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4483 | 5.4483 | 5.4483 | 0.0 | 97.94 Neigh | 0.0073867 | 0.0073867 | 0.0073867 | 0.0 | 0.13 Comm | 0.02991 | 0.02991 | 0.02991 | 0.0 | 0.54 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.01 Other | | 0.07666 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137575 ave 137575 max 137575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137575 Ave neighs/atom = 1185.99 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61307 -13.832542 -13.832542 -0.71149836 1.7717501 -2.0230484 -1.8831968 -13.832542 0 61400 -13.832544 -13.832544 -0.011200368 -0.024195636 -0.0043655903 -0.005039878 -13.832544 0 61500 -13.832544 -13.832544 8.7748678e-05 5.3462698e-05 0.0025478269 -0.0023380436 -13.832544 0 61600 -13.832544 -13.832544 1.8123301e-06 -1.0215182e-05 -5.5393362e-06 2.1191508e-05 -13.832544 0 61682 -13.832544 -13.832544 -1.2797491e-07 2.2824724e-06 -2.4375981e-06 -2.287991e-07 -13.832544 0 Loop time of 5.69394 on 1 procs for 375 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8325420292 -13.832544477 -13.832544477 Force two-norm initial, final = 0.0106858 2.88802e-08 Force max component initial, final = 0.00653439 7.8735e-09 Final line search alpha, max atom move = 0.5 3.93675e-09 Iterations, force evaluations = 375 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5771 | 5.5771 | 5.5771 | 0.0 | 97.95 Neigh | 0.007354 | 0.007354 | 0.007354 | 0.0 | 0.13 Comm | 0.030708 | 0.030708 | 0.030708 | 0.0 | 0.54 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.01 Other | | 0.07828 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137575 ave 137575 max 137575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137575 Ave neighs/atom = 1185.99 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61682 -13.832953 -13.832953 -0.64350885 1.763471 -2.0321795 -1.661818 -13.832953 0 61700 -13.832955 -13.832955 -0.0040295424 -0.011760667 -0.010737258 0.010409299 -13.832955 0 61800 -13.832955 -13.832955 0.0051384871 0.00059917533 -0.0099653957 0.024781681 -13.832955 0 61900 -13.832955 -13.832955 -0.0016600397 -0.00074606456 -0.0021404679 -0.0020935867 -13.832955 0 62000 -13.832955 -13.832955 4.5213688e-05 0.00016968942 0.00015047824 -0.0001845266 -13.832955 0 62100 -13.832955 -13.832955 1.0907248e-06 1.1083887e-06 6.8781693e-07 1.4759687e-06 -13.832955 0 62200 -13.832955 -13.832955 8.0310249e-08 3.881128e-08 1.0854846e-07 9.3571006e-08 -13.832955 0 62218 -13.832955 -13.832955 -6.9834439e-09 -1.1137379e-08 -1.6513802e-08 6.7008493e-09 -13.832955 0 Loop time of 8.17399 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 = -13.8329531668 -13.8329551163 -13.8329551163 Force two-norm initial, final = 0.0102797 1.04244e-10 Force max component initial, final = 0.00656374 5.33391e-11 Final line search alpha, max atom move = 1 5.33391e-11 Iterations, force evaluations = 536 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0097 | 8.0097 | 8.0097 | 0.0 | 97.99 Neigh | 0.0073881 | 0.0073881 | 0.0073881 | 0.0 | 0.09 Comm | 0.043718 | 0.043718 | 0.043718 | 0.0 | 0.53 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.01 Other | | 0.1125 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137575 ave 137575 max 137575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137575 Ave neighs/atom = 1185.99 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62218 -13.8333 -13.8333 -0.52502358 1.8487386 -2.0321681 -1.3916413 -13.8333 0 62300 -13.833302 -13.833302 -0.010853002 -0.029204663 0.031094719 -0.034449061 -13.833302 0 62400 -13.833302 -13.833302 -0.0019076109 -0.0027476123 -0.00072381654 -0.002251404 -13.833302 0 62500 -13.833302 -13.833302 -6.2640748e-06 -1.2530415e-05 -3.9726292e-06 -2.2891802e-06 -13.833302 0 62600 -13.833302 -13.833302 -2.6726712e-07 -7.3761901e-07 1.6884217e-07 -2.3302451e-07 -13.833302 0 62700 -13.833302 -13.833302 -2.245103e-08 -6.1956233e-08 -2.093128e-08 1.5534424e-08 -13.833302 0 62800 -13.833302 -13.833302 1.5563859e-09 -4.4772696e-09 7.7628057e-09 1.3836215e-09 -13.833302 0 62827 -13.833302 -13.833302 4.7048671e-10 1.3875475e-09 2.5713337e-10 -2.3322078e-10 -13.833302 0 Loop time of 9.27814 on 1 procs for 609 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8333002339 -13.8333017067 -13.8333017067 Force two-norm initial, final = 0.00999454 4.65191e-12 Force max component initial, final = 0.00656358 4.48129e-12 Final line search alpha, max atom move = 1 4.48129e-12 Iterations, force evaluations = 609 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1 | 9.1 | 9.1 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049069 | 0.049069 | 0.049069 | 0.0 | 0.53 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.01 Other | | 0.1283 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137583 ave 137583 max 137583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137583 Ave neighs/atom = 1186.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62827 -13.833578 -13.833578 -0.41935428 1.8839063 -2.0293617 -1.1126074 -13.833578 0 62900 -13.833579 -13.833579 0.0047114686 0.00075665771 -0.00031772351 0.013695472 -13.833579 0 63000 -13.833579 -13.833579 0.0045301184 0.0064401277 0.0087368575 -0.0015866299 -13.833579 0 63100 -13.833579 -13.833579 0.000858747 0.0011319655 -0.0001555492 0.0015998247 -13.833579 0 63182 -13.833579 -13.833579 1.346119e-08 -3.0609233e-07 5.0634583e-07 -1.5986993e-07 -13.833579 0 Loop time of 5.40572 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8335776206 -13.8335786681 -13.8335786681 Force two-norm initial, final = 0.00966985 1.68511e-07 Force max component initial, final = 0.00655442 3.53134e-08 Final line search alpha, max atom move = 0.5 1.76567e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3021 | 5.3021 | 5.3021 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028584 | 0.028584 | 0.028584 | 0.0 | 0.53 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.01 Other | | 0.07457 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137583 ave 137583 max 137583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137583 Ave neighs/atom = 1186.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63182 -13.83378 -13.83378 -0.27057825 1.9271848 -1.9883319 -0.75058771 -13.83378 0 63200 -13.833781 -13.833781 -0.10682736 -0.14823158 -0.10656544 -0.065685048 -13.833781 0 63300 -13.833781 -13.833781 0.0059480043 0.016072479 0.0045931162 -0.0028215827 -13.833781 0 63400 -13.833781 -13.833781 -0.00071319427 0.0013562048 -0.00092450868 -0.0025712789 -13.833781 0 63500 -13.833781 -13.833781 -1.7825691e-05 -2.0829636e-05 -6.4133613e-06 -2.6234074e-05 -13.833781 0 63541 -13.833781 -13.833781 8.568332e-09 2.6786986e-07 -3.3850723e-07 9.6342362e-08 -13.833781 0 Loop time of 5.47188 on 1 procs for 359 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8337799755 -13.8337806542 -13.8337806542 Force two-norm initial, final = 0.00928343 7.22955e-09 Force max component initial, final = 0.00642182 1.91268e-09 Final line search alpha, max atom move = 0.5 9.56342e-10 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3667 | 5.3667 | 5.3667 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028993 | 0.028993 | 0.028993 | 0.0 | 0.53 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.00 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.01 Other | | 0.0757 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137487 ave 137487 max 137487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137487 Ave neighs/atom = 1185.23 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63541 -13.833902 -13.833902 -0.18439021 1.9454265 -2.0082621 -0.49033505 -13.833902 0 63600 -13.833903 -13.833903 -0.0014099956 0.0044172978 -0.0017167175 -0.0069305671 -13.833903 0 63700 -13.833903 -13.833903 -0.0016104941 -0.0023156402 -0.0013085999 -0.0012072423 -13.833903 0 63800 -13.833903 -13.833903 -0.00013691894 -6.9726732e-05 -0.0012598918 0.00091886166 -13.833903 0 63896 -13.833903 -13.833903 6.0994358e-08 -1.1986171e-07 2.4988656e-07 5.2958227e-08 -13.833903 0 Loop time of 5.41221 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8339021983 -13.8339026365 -13.8339026365 Force two-norm initial, final = 0.0091747 1.42428e-07 Force max component initial, final = 0.00648614 3.04713e-08 Final line search alpha, max atom move = 0.5 1.52356e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3085 | 5.3085 | 5.3085 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028683 | 0.028683 | 0.028683 | 0.0 | 0.53 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.01 Other | | 0.07453 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137493 ave 137493 max 137493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137493 Ave neighs/atom = 1185.28 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63896 -13.83394 -13.83394 -0.038314049 1.9930331 -1.9898367 -0.11813853 -13.83394 0 63900 -13.83394 -13.83394 0.01801464 -0.10315224 -0.066531076 0.22372724 -13.83394 0 64000 -13.83394 -13.83394 -0.0003059446 -0.00034771345 -0.00017942281 -0.00039069753 -13.83394 0 64100 -13.83394 -13.83394 -3.2385653e-06 3.5279293e-05 6.2135331e-05 -0.00010713032 -13.83394 0 64200 -13.83394 -13.83394 2.0342791e-06 2.7316564e-06 1.037513e-06 2.3336679e-06 -13.83394 0 64239 -13.83394 -13.83394 5.9978841e-07 -2.444218e-06 4.4667326e-06 -2.2314936e-07 -13.83394 0 Loop time of 5.20779 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 = -13.8339395332 -13.8339398395 -13.8339398395 Force two-norm initial, final = 0.00910447 1.68293e-08 Force max component initial, final = 0.00643692 1.44269e-08 Final line search alpha, max atom move = 1 1.44269e-08 Iterations, force evaluations = 343 683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.108 | 5.108 | 5.108 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027539 | 0.027539 | 0.027539 | 0.0 | 0.53 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.01 Other | | 0.07179 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137493 ave 137493 max 137493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137493 Ave neighs/atom = 1185.28 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64239 -13.833896 -13.833896 0.052846392 -1.9887836 1.9940034 0.15331937 -13.833896 0 64300 -13.833896 -13.833896 -0.00011939605 0.0032748393 -0.00076845644 -0.002864571 -13.833896 0 64400 -13.833896 -13.833896 0.00010653409 3.4850831e-05 0.00015155345 0.000133198 -13.833896 0 64500 -13.833896 -13.833896 2.7940516e-06 -5.0339629e-06 3.0846898e-06 1.0331428e-05 -13.833896 0 64600 -13.833896 -13.833896 -5.8562646e-06 -1.3503771e-05 -1.0219749e-05 6.1547257e-06 -13.833896 0 64700 -13.833896 -13.833896 -2.1236911e-05 -2.6850981e-05 -1.7086691e-05 -1.9773062e-05 -13.833896 0 64800 -13.833896 -13.833896 -6.588412e-06 -2.2653074e-06 -9.7616131e-08 -1.7402313e-05 -13.833896 0 64900 -13.833896 -13.833896 9.3072552e-08 5.8403771e-07 4.1782095e-07 -7.2264101e-07 -13.833896 0 64941 -13.833896 -13.833896 -1.8534109e-08 -2.9894565e-09 -2.9623157e-08 -2.2989715e-08 -13.833896 0 Loop time of 10.6763 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8338957533 -13.8338960649 -13.8338960649 Force two-norm initial, final = 0.00911001 1.58815e-10 Force max component initial, final = 0.00644005 9.567e-11 Final line search alpha, max atom move = 1 9.567e-11 Iterations, force evaluations = 702 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.471 | 10.471 | 10.471 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056791 | 0.056791 | 0.056791 | 0.0 | 0.53 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.01 Other | | 0.1471 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137493 ave 137493 max 137493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137493 Ave neighs/atom = 1185.28 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64941 -13.833767 -13.833767 0.16711931 -1.9572821 1.9890806 0.46955945 -13.833767 0 65000 -13.833768 -13.833768 0.007938668 0.0034741355 0.011451492 0.0088903766 -13.833768 0 65100 -13.833768 -13.833768 -0.00013475016 -0.00019105698 -9.7932507e-05 -0.00011526101 -13.833768 0 65200 -13.833768 -13.833768 -4.4537135e-07 1.7932117e-05 2.6747937e-07 -1.9535711e-05 -13.833768 0 65296 -13.833768 -13.833768 1.8564973e-09 1.6719549e-08 -1.1828562e-08 6.7850461e-10 -13.833768 0 Loop time of 5.42269 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8337674737 -13.8337679202 -13.8337679202 Force two-norm initial, final = 0.00914673 2.538e-09 Force max component initial, final = 0.00642416 4.06982e-10 Final line search alpha, max atom move = 0.5 2.03491e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3188 | 5.3188 | 5.3188 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028792 | 0.028792 | 0.028792 | 0.0 | 0.53 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.00 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.01 Other | | 0.07466 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137493 ave 137493 max 137493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137493 Ave neighs/atom = 1185.28 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65296 -13.833559 -13.833559 0.31663501 -1.9220979 2.0317372 0.84026574 -13.833559 0 65300 -13.83356 -13.83356 -0.54553778 -0.85637942 -0.16259609 -0.61763782 -13.83356 0 65400 -13.83356 -13.83356 0.011327384 0.021132263 0.018553481 -0.0057035929 -13.83356 0 65500 -13.83356 -13.83356 0.0053312402 0.011795448 0.0072247567 -0.0030264838 -13.83356 0 65600 -13.83356 -13.83356 0.0027648031 0.0069847227 0.0030045656 -0.001694879 -13.83356 0 65700 -13.83356 -13.83356 -0.0011613906 -0.00089502896 -0.0020703012 -0.00051884154 -13.83356 0 65800 -13.83356 -13.83356 3.4125615e-06 4.6001889e-06 3.4064324e-06 2.2310633e-06 -13.83356 0 65900 -13.83356 -13.83356 -2.0730317e-08 1.1059802e-08 -2.3939431e-08 -4.9311321e-08 -13.83356 0 66000 -13.83356 -13.83356 2.9739441e-11 4.5575924e-09 -5.1351485e-09 6.6677447e-10 -13.83356 0 66020 -13.83356 -13.83356 -9.3788923e-11 1.6284656e-10 -3.4565571e-10 -9.8557629e-11 -13.83356 0 Loop time of 11.1875 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8335594956 -13.8335602169 -13.8335602169 Force two-norm initial, final = 0.0094504 2.072e-12 Force max component initial, final = 0.00656196 1.11634e-12 Final line search alpha, max atom move = 0.5 5.58168e-13 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.975 | 10.975 | 10.975 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058732 | 0.058732 | 0.058732 | 0.0 | 0.52 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.01 Other | | 0.1531 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137493 ave 137493 max 137493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137493 Ave neighs/atom = 1185.28 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66020 -13.833277 -13.833277 0.43065472 -1.8921021 2.0424366 1.1416296 -13.833277 0 66100 -13.833278 -13.833278 0.036402333 0.018950922 0.0090466364 0.081209439 -13.833278 0 66200 -13.833278 -13.833278 -0.011463639 -0.0003847127 -0.019388946 -0.014617259 -13.833278 0 66300 -13.833278 -13.833278 0.0010325029 0.016354849 -0.001854065 -0.011403275 -13.833278 0 66400 -13.833278 -13.833278 -0.00092213583 -0.0032234759 0.0026692165 -0.0022121481 -13.833278 0 66460 -13.833278 -13.833278 -3.6949498e-06 -2.6228286e-05 -8.5681077e-06 2.3711545e-05 -13.833278 0 Loop time of 6.69351 on 1 procs for 440 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8332769301 -13.8332780128 -13.8332780128 Force two-norm initial, final = 0.0097518 1.6116e-07 Force max component initial, final = 0.00659658 8.4716e-08 Final line search alpha, max atom move = 0.5 4.2358e-08 Iterations, force evaluations = 440 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5651 | 6.5651 | 6.5651 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035459 | 0.035459 | 0.035459 | 0.0 | 0.53 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.00 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.01 Other | | 0.09233 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137565 ave 137565 max 137565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137565 Ave neighs/atom = 1185.91 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66460 -13.832925 -13.832925 0.53685658 -1.8590588 2.0477979 1.4218306 -13.832925 0 66500 -13.832927 -13.832927 0.0036980505 0.022548013 -0.045380923 0.033927061 -13.832927 0 66600 -13.832927 -13.832927 1.0753467e-05 -1.0580918e-05 -2.4823412e-05 6.766473e-05 -13.832927 0 66700 -13.832927 -13.832927 1.5522553e-06 -1.1442174e-07 1.8077215e-06 2.9634662e-06 -13.832927 0 66800 -13.832927 -13.832927 5.1569587e-07 7.6281712e-07 6.2381595e-07 1.6045456e-07 -13.832927 0 66814 -13.832927 -13.832927 -5.214041e-10 1.9027038e-08 -8.1646733e-09 -1.2426577e-08 -13.832927 0 Loop time of 5.42453 on 1 procs for 354 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8329251582 -13.8329266734 -13.8329266734 Force two-norm initial, final = 0.0100936 9.89224e-11 Force max component initial, final = 0.00661397 6.14573e-11 Final line search alpha, max atom move = 0.5 3.07286e-11 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3202 | 5.3202 | 5.3202 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028876 | 0.028876 | 0.028876 | 0.0 | 0.53 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.01 Other | | 0.07493 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137549 ave 137549 max 137549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137549 Ave neighs/atom = 1185.77 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66814 -13.83251 -13.83251 0.63498497 -1.8232702 2.047981 1.6802441 -13.83251 0 66900 -13.832512 -13.832512 -0.0066846629 0.0064143387 -0.0052639741 -0.021204353 -13.832512 0 67000 -13.832512 -13.832512 -9.3067817e-05 -0.00026069259 -6.8210569e-06 -1.1689802e-05 -13.832512 0 67100 -13.832512 -13.832512 -0.00021580004 -0.00015844822 -0.00042013669 -6.8815212e-05 -13.832512 0 67170 -13.832512 -13.832512 -1.782392e-07 6.6229846e-08 -6.0485782e-07 3.9103767e-09 -13.832512 0 Loop time of 5.4242 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8325097195 -13.8325117152 -13.8325117152 Force two-norm initial, final = 0.0104534 3.86549e-08 Force max component initial, final = 0.00661467 7.14057e-09 Final line search alpha, max atom move = 0.5 3.57029e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3162 | 5.3162 | 5.3162 | 0.0 | 98.01 Neigh | 0.0036759 | 0.0036759 | 0.0036759 | 0.0 | 0.07 Comm | 0.029006 | 0.029006 | 0.029006 | 0.0 | 0.53 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.00 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.01 Other | | 0.07483 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137549 ave 137549 max 137549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137549 Ave neighs/atom = 1185.77 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67170 -13.832036 -13.832036 0.71782139 -1.8026758 2.0414684 1.9146716 -13.832036 0 67200 -13.832039 -13.832039 -0.11315173 -0.18035707 -0.014845506 -0.14425261 -13.832039 0 67300 -13.832039 -13.832039 0.000688973 0.0049934737 -0.0047601611 0.0018336064 -13.832039 0 67400 -13.832039 -13.832039 9.9197516e-05 -1.3170267e-05 0.0011334711 -0.00082270827 -13.832039 0 67500 -13.832039 -13.832039 2.1312068e-05 1.9127484e-05 5.5944284e-06 3.9214293e-05 -13.832039 0 67525 -13.832039 -13.832039 -5.9032375e-09 3.0858576e-09 -6.1511457e-08 4.0715887e-08 -13.832039 0 Loop time of 5.47099 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8320362666 -13.8320387688 -13.8320387688 Force two-norm initial, final = 0.0108364 2.57761e-08 Force max component initial, final = 0.00659375 5.31153e-09 Final line search alpha, max atom move = 0.5 2.65577e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3632 | 5.3632 | 5.3632 | 0.0 | 98.03 Neigh | 0.0036891 | 0.0036891 | 0.0036891 | 0.0 | 0.07 Comm | 0.028995 | 0.028995 | 0.028995 | 0.0 | 0.53 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.01 Other | | 0.07464 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137533 ave 137533 max 137533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137533 Ave neighs/atom = 1185.63 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67525 -13.83151 -13.83151 0.8204277 -1.7299676 2.0514735 2.1397772 -13.83151 0 67600 -13.831513 -13.831513 0.0091259062 0.020812327 -0.00084041519 0.0074058065 -13.831513 0 67700 -13.831513 -13.831513 -0.0037363062 -0.0056458479 -0.0024043369 -0.0031587339 -13.831513 0 67800 -13.831513 -13.831513 -0.0033909218 -0.0066402233 0.00027394 -0.0038064821 -13.831513 0 67900 -13.831513 -13.831513 5.9698258e-05 7.1151246e-05 0.00013591973 -2.7976199e-05 -13.831513 0 68000 -13.831513 -13.831513 -3.767098e-06 -2.5904286e-06 -1.1760395e-06 -7.534826e-06 -13.831513 0 68100 -13.831513 -13.831513 -6.2040928e-07 -3.2549229e-07 -1.2365325e-06 -2.9920302e-07 -13.831513 0 68200 -13.831513 -13.831513 5.6182258e-10 -4.6213141e-10 8.726301e-10 1.274969e-09 -13.831513 0 68268 -13.831513 -13.831513 5.011305e-11 7.6308609e-11 1.3284773e-11 6.0745769e-11 -13.831513 0 Loop time of 11.3312 on 1 procs for 743 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8315104588 -13.8315134824 -13.8315134824 Force two-norm initial, final = 0.011186 3.41404e-13 Force max component initial, final = 0.00691143 2.46492e-13 Final line search alpha, max atom move = 1 2.46492e-13 Iterations, force evaluations = 743 1485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.11 | 11.11 | 11.11 | 0.0 | 98.04 Neigh | 0.0036571 | 0.0036571 | 0.0036571 | 0.0 | 0.03 Comm | 0.060425 | 0.060425 | 0.060425 | 0.0 | 0.53 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.00 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.01 Other | | 0.1566 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137517 ave 137517 max 137517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137517 Ave neighs/atom = 1185.49 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68268 -13.830938 -13.830938 0.87963173 -1.7034709 2.019112 2.3232541 -13.830938 0 68300 -13.830941 -13.830941 0.01700792 0.040890944 0.022957617 -0.012824802 -13.830941 0 68400 -13.830941 -13.830941 0.00043064778 -4.998505e-05 0.00052025484 0.00082167356 -13.830941 0 68500 -13.830941 -13.830941 -6.5402795e-05 -0.00015565176 -6.1248276e-05 2.0691655e-05 -13.830941 0 68526 -13.830941 -13.830941 -1.639014e-06 -4.5708429e-07 -5.9099083e-06 1.4499505e-06 -13.830941 0 Loop time of 3.9469 on 1 procs for 258 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8309378764 -13.8309413959 -13.8309413959 Force two-norm initial, final = 0.011479 2.90829e-08 Force max component initial, final = 0.00750423 1.90892e-08 Final line search alpha, max atom move = 1 1.90892e-08 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.867 | 3.867 | 3.867 | 0.0 | 97.98 Neigh | 0.0036902 | 0.0036902 | 0.0036902 | 0.0 | 0.09 Comm | 0.021212 | 0.021212 | 0.021212 | 0.0 | 0.54 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Other | | 0.05465 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137597 ave 137597 max 137597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137597 Ave neighs/atom = 1186.18 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68526 -13.830324 -13.830324 0.94474754 -1.6603766 2.000563 2.4940562 -13.830324 0 68600 -13.830328 -13.830328 0.055003293 0.069812614 0.067085207 0.028112058 -13.830328 0 68700 -13.830328 -13.830328 0.016249785 -0.016328064 -0.0039291211 0.069006541 -13.830328 0 68800 -13.830328 -13.830328 -0.0062885709 -0.005458664 -0.011302924 -0.0021041252 -13.830328 0 68900 -13.830328 -13.830328 -0.00037036336 -0.00041014484 -0.00020615742 -0.00049478782 -13.830328 0 68954 -13.830328 -13.830328 1.3106305e-06 -1.2065037e-06 5.4701079e-06 -3.3171271e-07 -13.830328 0 Loop time of 6.52674 on 1 procs for 428 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8303239225 -13.8303279221 -13.8303279221 Force two-norm initial, final = 0.0117672 2.16499e-08 Force max component initial, final = 0.00805614 1.76691e-08 Final line search alpha, max atom move = 1 1.76691e-08 Iterations, force evaluations = 428 855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3978 | 6.3978 | 6.3978 | 0.0 | 98.03 Neigh | 0.0037053 | 0.0037053 | 0.0037053 | 0.0 | 0.06 Comm | 0.034819 | 0.034819 | 0.034819 | 0.0 | 0.53 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.00 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.01 Other | | 0.0898 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137581 ave 137581 max 137581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137581 Ave neighs/atom = 1186.04 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68954 -13.829674 -13.829674 1.001858 -1.6161955 1.9779948 2.6437747 -13.829674 0 69000 -13.829678 -13.829678 0.04275203 0.035344325 0.063684592 0.029227173 -13.829678 0 69100 -13.829678 -13.829678 0.039934128 0.06985556 0.011720081 0.038226744 -13.829678 0 69200 -13.829678 -13.829678 0.0049207838 0.0060427856 0.013218169 -0.0044986034 -13.829678 0 69300 -13.829678 -13.829678 -0.00019207951 -0.00021331658 -0.0010851924 0.00072227043 -13.829678 0 69400 -13.829678 -13.829678 3.2687578e-06 -5.3936917e-07 5.9431562e-06 4.4024862e-06 -13.829678 0 69500 -13.829678 -13.829678 -1.1649856e-06 -1.1847879e-06 -1.1772015e-06 -1.1329675e-06 -13.829678 0 69582 -13.829678 -13.829678 -2.3988921e-09 -1.702288e-09 -4.418263e-09 -1.0761253e-09 -13.829678 0 Loop time of 9.6751 on 1 procs for 628 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8296739429 -13.8296783873 -13.8296783873 Force two-norm initial, final = 0.0120176 2.49248e-11 Force max component initial, final = 0.00853999 1.4272e-11 Final line search alpha, max atom move = 1 1.4272e-11 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4836 | 9.4836 | 9.4836 | 0.0 | 98.02 Neigh | 0.007354 | 0.007354 | 0.007354 | 0.0 | 0.08 Comm | 0.051183 | 0.051183 | 0.051183 | 0.0 | 0.53 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.01 Other | | 0.132 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137565 ave 137565 max 137565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137565 Ave neighs/atom = 1185.91 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69582 -13.828993 -13.828993 1.0511467 -1.5621695 1.9529334 2.762676 -13.828993 0 69600 -13.828997 -13.828997 0.051039223 0.14504592 0.68491116 -0.67683942 -13.828997 0 69700 -13.828998 -13.828998 -0.019575346 -0.074436648 -0.062494242 0.078204852 -13.828998 0 69800 -13.828998 -13.828998 0.027014801 0.024060661 0.086376249 -0.029392507 -13.828998 0 69900 -13.828998 -13.828998 0.0092083862 0.0088934957 0.0033878136 0.015343849 -13.828998 0 70000 -13.828998 -13.828998 -5.5476563e-05 -6.705406e-05 -5.1515219e-07 -9.8860478e-05 -13.828998 0 70041 -13.828998 -13.828998 -1.6472313e-07 -1.1540106e-06 2.1635599e-06 -1.5037187e-06 -13.828998 0 Loop time of 7.00484 on 1 procs for 459 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8289931484 -13.8289979875 -13.8289979875 Force two-norm initial, final = 0.0121923 1.86489e-08 Force max component initial, final = 0.00892433 6.989e-09 Final line search alpha, max atom move = 0.5 3.4945e-09 Iterations, force evaluations = 459 917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8628 | 6.8628 | 6.8628 | 0.0 | 97.97 Neigh | 0.0073311 | 0.0073311 | 0.0073311 | 0.0 | 0.10 Comm | 0.037536 | 0.037536 | 0.037536 | 0.0 | 0.54 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.00 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.01 Other | | 0.09652 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137549 ave 137549 max 137549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137549 Ave neighs/atom = 1185.77 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70041 -13.828286 -13.828286 1.0999413 -1.5131911 1.9225832 2.8904319 -13.828286 0 70100 -13.828291 -13.828291 -0.037263971 0.11048574 -0.27062168 0.048344024 -13.828291 0 70200 -13.828292 -13.828292 0.035390566 0.025174915 0.059443553 0.02155323 -13.828292 0 70300 -13.828292 -13.828292 0.0042919807 0.030306329 -0.020455417 0.0030250296 -13.828292 0 70400 -13.828292 -13.828292 0.00035532484 0.00013142037 -0.00012848178 0.0010630359 -13.828292 0 70500 -13.828292 -13.828292 -0.00028718161 0.00018903243 8.2802276e-05 -0.0011333795 -13.828292 0 70600 -13.828292 -13.828292 5.5554284e-06 9.7983163e-06 1.1443317e-05 -4.5753482e-06 -13.828292 0 70700 -13.828292 -13.828292 7.9270051e-06 7.9208214e-06 4.6872758e-06 1.1172918e-05 -13.828292 0 70754 -13.828292 -13.828292 -4.3741401e-10 9.9048783e-08 -7.7039157e-08 -2.3321868e-08 -13.828292 0 Loop time of 10.8507 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8282864979 -13.828291704 -13.828291704 Force two-norm initial, final = 0.0123975 1.27978e-09 Force max component initial, final = 0.00933731 3.19992e-10 Final line search alpha, max atom move = 0.5 1.59996e-10 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.636 | 10.636 | 10.636 | 0.0 | 98.02 Neigh | 0.0073323 | 0.0073323 | 0.0073323 | 0.0 | 0.07 Comm | 0.057547 | 0.057547 | 0.057547 | 0.0 | 0.53 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.01 Other | | 0.1487 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137549 ave 137549 max 137549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137549 Ave neighs/atom = 1185.77 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70754 -13.827559 -13.827559 1.1343646 -1.4777621 1.8903573 2.9904987 -13.827559 0 70800 -13.827564 -13.827564 -0.047661044 0.19659829 -0.26403124 -0.075550174 -13.827564 0 70900 -13.827564 -13.827564 0.0056249797 -0.0099424913 0.049388742 -0.022571311 -13.827564 0 71000 -13.827564 -13.827564 0.00059844242 -0.0098003552 0.0087058344 0.002889848 -13.827564 0 71100 -13.827564 -13.827564 -0.00037295619 -0.0021294168 -0.0019033627 0.002913911 -13.827564 0 71200 -13.827564 -13.827564 -1.8768928e-06 3.4214722e-05 -3.0044059e-05 -9.801342e-06 -13.827564 0 71300 -13.827564 -13.827564 -4.119434e-05 -0.00011673682 4.7709798e-05 -5.4555999e-05 -13.827564 0 71400 -13.827564 -13.827564 -1.4600642e-06 5.4298204e-07 -2.8354456e-06 -2.0877291e-06 -13.827564 0 71500 -13.827564 -13.827564 1.221947e-07 1.7484248e-07 2.4822511e-07 -5.6483482e-08 -13.827564 0 71600 -13.827564 -13.827564 -1.5157272e-08 -1.5141921e-08 -1.5786755e-08 -1.454314e-08 -13.827564 0 71700 -13.827564 -13.827564 1.0698371e-09 2.4612183e-10 -3.5555771e-10 3.3189472e-09 -13.827564 0 71800 -13.827564 -13.827564 1.4544355e-09 2.4936942e-09 2.4312123e-09 -5.6159986e-10 -13.827564 0 71900 -13.827564 -13.827564 -2.802662e-11 -3.3198177e-11 -1.4733724e-11 -3.6147961e-11 -13.827564 0 71913 -13.827564 -13.827564 3.0422754e-10 4.7020428e-10 -1.1867656e-10 5.6115489e-10 -13.827564 0 Loop time of 17.6148 on 1 procs for 1159 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8275588848 -13.8275643964 -13.8275643964 Force two-norm initial, final = 0.0125583 2.4145e-12 Force max component initial, final = 0.00966089 1.81281e-12 Final line search alpha, max atom move = 1 1.81281e-12 Iterations, force evaluations = 1159 2313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.27 | 17.27 | 17.27 | 0.0 | 98.05 Neigh | 0.0073974 | 0.0073974 | 0.0073974 | 0.0 | 0.04 Comm | 0.09341 | 0.09341 | 0.09341 | 0.0 | 0.53 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.0011983 | 0.0011983 | 0.0011983 | 0.0 | 0.01 Other | | 0.2419 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137541 ave 137541 max 137541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137541 Ave neighs/atom = 1185.7 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71913 -13.826815 -13.826815 1.1549826 -1.4330799 1.8526946 3.0453331 -13.826815 0 72000 -13.82682 -13.82682 -0.033562251 0.014123678 -0.091110336 -0.023700094 -13.82682 0 72100 -13.82682 -13.82682 0.0081306099 0.0095290829 0.027975761 -0.013113014 -13.82682 0 72200 -13.82682 -13.82682 -0.0042566612 -0.0081022159 -0.0051706833 0.00050291548 -13.82682 0 72300 -13.82682 -13.82682 -0.00045065695 -0.00035663472 0.0012466903 -0.0022420264 -13.82682 0 72400 -13.82682 -13.82682 -1.1344198e-05 -3.1847459e-05 -1.5492104e-05 1.3306967e-05 -13.82682 0 72423 -13.82682 -13.82682 9.0692048e-06 9.3108948e-06 -2.736699e-05 4.526371e-05 -13.82682 0 Loop time of 7.86995 on 1 procs for 510 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8268146598 -13.8268203886 -13.8268203886 Force two-norm initial, final = 0.0125914 1.76591e-07 Force max component initial, final = 0.00983837 1.46229e-07 Final line search alpha, max atom move = 1 1.46229e-07 Iterations, force evaluations = 510 1019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7134 | 7.7134 | 7.7134 | 0.0 | 98.01 Neigh | 0.0072911 | 0.0072911 | 0.0072911 | 0.0 | 0.09 Comm | 0.041476 | 0.041476 | 0.041476 | 0.0 | 0.53 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.00 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.01 Other | | 0.1071 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137541 ave 137541 max 137541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137541 Ave neighs/atom = 1185.7 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72423 -13.826058 -13.826058 1.1761577 -1.3866465 1.8141685 3.1009512 -13.826058 0 72500 -13.826064 -13.826064 0.026463332 0.074053059 -0.018283954 0.023620892 -13.826064 0 72600 -13.826064 -13.826064 0.0044088649 -0.0012511004 0.013147291 0.0013304042 -13.826064 0 72700 -13.826064 -13.826064 0.00061893131 0.0016035087 4.8170999e-05 0.00020511417 -13.826064 0 72800 -13.826064 -13.826064 -0.00015025553 -0.00024568047 -0.00013995336 -6.5132748e-05 -13.826064 0 72900 -13.826064 -13.826064 7.9748821e-07 1.4145348e-07 1.0121912e-06 1.2388199e-06 -13.826064 0 72991 -13.826064 -13.826064 -3.4961014e-08 1.5806361e-08 -1.3203786e-07 1.1348458e-08 -13.826064 0 Loop time of 8.65789 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 = -13.826057965 -13.8260638745 -13.8260638745 Force two-norm initial, final = 0.0126268 4.37684e-10 Force max component initial, final = 0.0100184 4.26586e-10 Final line search alpha, max atom move = 1 4.26586e-10 Iterations, force evaluations = 568 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4811 | 8.4811 | 8.4811 | 0.0 | 97.96 Neigh | 0.011001 | 0.011001 | 0.011001 | 0.0 | 0.13 Comm | 0.046144 | 0.046144 | 0.046144 | 0.0 | 0.53 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.00 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.01 Other | | 0.1189 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137541 ave 137541 max 137541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137541 Ave neighs/atom = 1185.7 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 : 72991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72991 -13.825293 -13.825293 1.2121648 -1.3206466 1.7931743 3.1639666 -13.825293 0 73000 -13.825297 -13.825297 0.15904384 0.21622227 0.22913302 0.031776221 -13.825297 0 73100 -13.825299 -13.825299 0.049325797 0.00051027175 0.029704856 0.11776227 -13.825299 0 73200 -13.825299 -13.825299 0.0051757338 -0.02069144 0.019239571 0.016979071 -13.825299 0 73300 -13.825299 -13.825299 -0.029745347 -0.053328735 -0.0082961837 -0.027611122 -13.825299 0 73400 -13.825299 -13.825299 0.00053029298 0.0021166872 -0.0024677783 0.00194197 -13.825299 0 73500 -13.825299 -13.825299 -0.00011193256 -1.8035151e-05 -0.00027034835 -4.7414189e-05 -13.825299 0 73600 -13.825299 -13.825299 -5.3739204e-05 -5.1673953e-05 -4.2639867e-05 -6.6903791e-05 -13.825299 0 73700 -13.825299 -13.825299 3.7879002e-07 5.3504014e-06 -6.7331038e-06 2.5190724e-06 -13.825299 0 73717 -13.825299 -13.825299 -2.6588524e-07 1.2935635e-07 -1.9456908e-07 -7.3244301e-07 -13.825299 0 Loop time of 11.0296 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.8252928658 -13.8252989216 -13.8252989216 Force two-norm initial, final = 0.0126895 6.75412e-09 Force max component initial, final = 0.0102223 2.3664e-09 Final line search alpha, max atom move = 0.5 1.1832e-09 Iterations, force evaluations = 726 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.808 | 10.808 | 10.808 | 0.0 | 97.99 Neigh | 0.011072 | 0.011072 | 0.011072 | 0.0 | 0.10 Comm | 0.058569 | 0.058569 | 0.058569 | 0.0 | 0.53 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.00 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.01 Other | | 0.1513 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137557 ave 137557 max 137557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137557 Ave neighs/atom = 1185.84 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 : 73717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73717 -13.824523 -13.824523 1.1966699 -1.3035204 1.7301949 3.163335 -13.824523 0 73800 -13.824529 -13.824529 0.0010454966 0.0439739 -0.098294818 0.057457407 -13.824529 0 73900 -13.824529 -13.824529 4.3565036e-06 7.3518075e-06 0.00020356484 -0.00019784714 -13.824529 0 74000 -13.824529 -13.824529 -8.680576e-05 -0.00020364655 -4.607554e-05 -1.0695188e-05 -13.824529 0 74082 -13.824529 -13.824529 -4.249658e-07 -7.6732961e-07 -6.2935117e-07 1.2178338e-07 -13.824529 0 Loop time of 5.55219 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8245231702 -13.8245292693 -13.8245292693 Force two-norm initial, final = 0.0125804 4.36009e-09 Force max component initial, final = 0.0102207 2.47939e-09 Final line search alpha, max atom move = 0.5 1.23969e-09 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.435 | 5.435 | 5.435 | 0.0 | 97.89 Neigh | 0.010996 | 0.010996 | 0.010996 | 0.0 | 0.20 Comm | 0.029744 | 0.029744 | 0.029744 | 0.0 | 0.54 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.01 Other | | 0.07596 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137557 ave 137557 max 137557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137557 Ave neighs/atom = 1185.84 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 : 74082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74082 -13.823752 -13.823752 1.2108916 -1.2335085 1.6899212 3.1762622 -13.823752 0 74100 -13.823758 -13.823758 0.81763633 1.2994049 0.69840792 0.45509617 -13.823758 0 74200 -13.823758 -13.823758 -0.088449718 -0.1189023 -0.099806641 -0.046640219 -13.823758 0 74300 -13.823758 -13.823758 -0.0039473161 -0.054752336 0.064583055 -0.021672667 -13.823758 0 74400 -13.823758 -13.823758 -0.022323422 0.007726869 -0.026707674 -0.04798946 -13.823758 0 74500 -13.823758 -13.823758 0.00022999813 0.00096289114 0.0043645416 -0.0046374384 -13.823758 0 74600 -13.823758 -13.823758 0.00031833502 -0.0013502289 0.00028852252 0.0020167115 -13.823758 0 74700 -13.823758 -13.823758 -0.0002362524 0.00015957578 8.8462746e-05 -0.00095679574 -13.823758 0 74800 -13.823758 -13.823758 -0.00089774268 -0.0011684395 -0.00055809954 -0.00096668897 -13.823758 0 74900 -13.823758 -13.823758 -3.0484353e-09 5.7468235e-09 2.4924728e-08 -3.9816857e-08 -13.823758 0 74987 -13.823758 -13.823758 1.3909539e-11 -1.2038211e-11 8.6329829e-11 -3.2563001e-11 -13.823758 0 Loop time of 13.8901 on 1 procs for 905 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8237522415 -13.8237583596 -13.8237583596 Force two-norm initial, final = 0.0124845 6.9147e-13 Force max component initial, final = 0.0102628 2.78945e-13 Final line search alpha, max atom move = 0.5 1.39472e-13 Iterations, force evaluations = 905 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.616 | 13.616 | 13.616 | 0.0 | 98.03 Neigh | 0.010951 | 0.010951 | 0.010951 | 0.0 | 0.08 Comm | 0.073366 | 0.073366 | 0.073366 | 0.0 | 0.53 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.01 Other | | 0.1888 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137557 ave 137557 max 137557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137557 Ave neighs/atom = 1185.84 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 : 74987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74987 -13.822983 -13.822983 1.2024612 -1.2022312 1.6387576 3.1708571 -13.822983 0 75000 -13.822988 -13.822988 -0.18903076 0.44127139 -0.69591302 -0.31245065 -13.822988 0 75100 -13.822989 -13.822989 -0.08271008 0.012283521 -0.155478 -0.10493576 -13.822989 0 75200 -13.822989 -13.822989 -0.019222036 -0.033958031 -0.021265101 -0.0024429761 -13.822989 0 75300 -13.822989 -13.822989 -0.0067553809 -0.044288777 0.031428665 -0.0074060308 -13.822989 0 75400 -13.822989 -13.822989 0.0003399173 -0.00011271876 0.00055126483 0.00058120584 -13.822989 0 75500 -13.822989 -13.822989 0.00023401844 0.00032161652 0.00012824827 0.00025219054 -13.822989 0 75600 -13.822989 -13.822989 0.00043456652 0.00076571237 0.00015302566 0.00038496153 -13.822989 0 75696 -13.822989 -13.822989 4.4152059e-07 5.4241078e-05 -6.0719029e-05 7.802513e-06 -13.822989 0 Loop time of 10.8005 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8229833398 -13.8229894206 -13.8229894206 Force two-norm initial, final = 0.012366 4.02105e-07 Force max component initial, final = 0.0102457 1.962e-07 Final line search alpha, max atom move = 0.5 9.80999e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.582 | 10.582 | 10.582 | 0.0 | 97.98 Neigh | 0.010973 | 0.010973 | 0.010973 | 0.0 | 0.10 Comm | 0.057801 | 0.057801 | 0.057801 | 0.0 | 0.54 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.01 Other | | 0.1486 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137541 ave 137541 max 137541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137541 Ave neighs/atom = 1185.7 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 : 75696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75696 -13.822219 -13.822219 1.231406 -1.1549557 1.6054173 3.2437563 -13.822219 0 75700 -13.82222 -13.82222 -1.1035129 -2.1762983 -1.7615811 0.62734057 -13.82222 0 75800 -13.822225 -13.822225 -0.11125549 -0.086255529 -0.11453168 -0.13297926 -13.822225 0 75900 -13.822226 -13.822226 0.0011048771 0.0019309533 0.00040173981 0.00098193823 -13.822226 0 76000 -13.822226 -13.822226 -0.00014477217 0.00072941919 -0.0006256666 -0.00053806909 -13.822226 0 76056 -13.822226 -13.822226 -5.8262446e-08 3.5597415e-05 -1.0719743e-05 -2.5052459e-05 -13.822226 0 Loop time of 5.47364 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8222194579 -13.8222255185 -13.8222255185 Force two-norm initial, final = 0.0124686 1.70851e-07 Force max component initial, final = 0.0104816 1.15034e-07 Final line search alpha, max atom move = 0.5 5.75171e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3615 | 5.3615 | 5.3615 | 0.0 | 97.95 Neigh | 0.0073531 | 0.0073531 | 0.0073531 | 0.0 | 0.13 Comm | 0.029221 | 0.029221 | 0.029221 | 0.0 | 0.53 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.01 Other | | 0.075 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137533 ave 137533 max 137533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137533 Ave neighs/atom = 1185.63 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76056 -13.821463 -13.821463 1.1856642 -1.1116214 1.5413336 3.1272806 -13.821463 0 76100 -13.821469 -13.821469 0.17371504 -0.10028459 0.29398107 0.32744863 -13.821469 0 76200 -13.821469 -13.821469 0.048562507 0.092885928 -0.00060482207 0.053406415 -13.821469 0 76300 -13.821469 -13.821469 0.0051824219 0.0087526881 -0.048926617 0.055721195 -13.821469 0 76400 -13.821469 -13.821469 0.00028279272 -0.02218115 0.020529721 0.0024998069 -13.821469 0 76500 -13.821469 -13.821469 -0.00054121175 0.00017943589 0.0001950115 -0.0019980827 -13.821469 0 76600 -13.821469 -13.821469 -1.7771899e-06 -6.5021265e-06 7.1827923e-06 -6.0122356e-06 -13.821469 0 76700 -13.821469 -13.821469 5.6192244e-07 9.9171517e-09 1.4470719e-06 2.2877823e-07 -13.821469 0 76800 -13.821469 -13.821469 -5.5660856e-09 -2.0835447e-08 4.7226451e-09 -5.8545477e-10 -13.821469 0 76819 -13.821469 -13.821469 1.6466302e-09 -3.6259832e-09 6.1047649e-09 2.461109e-09 -13.821469 0 Loop time of 11.5965 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 = linesearch alpha is zero Energy initial, next-to-last, final = -13.8214634541 -13.821469333 -13.821469333 Force two-norm initial, final = 0.0120207 3.17615e-11 Force max component initial, final = 0.0101057 1.97277e-11 Final line search alpha, max atom move = 0.5 9.86383e-12 Iterations, force evaluations = 763 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.367 | 11.367 | 11.367 | 0.0 | 98.02 Neigh | 0.0073311 | 0.0073311 | 0.0073311 | 0.0 | 0.06 Comm | 0.061502 | 0.061502 | 0.061502 | 0.0 | 0.53 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.01 Other | | 0.1592 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137485 ave 137485 max 137485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137485 Ave neighs/atom = 1185.22 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76819 -13.820718 -13.820718 1.1780505 -1.0645063 1.4917077 3.1069502 -13.820718 0 76900 -13.820723 -13.820723 0.042657202 -0.0050599769 0.063078872 0.06995271 -13.820723 0 77000 -13.820723 -13.820723 0.039208504 0.032669416 0.045488142 0.039467954 -13.820723 0 77100 -13.820723 -13.820723 0.0039574746 0.014786304 0.00071178956 -0.00362567 -13.820723 0 77200 -13.820723 -13.820723 0.0034956703 0.0056497552 0.0021470262 0.0026902294 -13.820723 0 77300 -13.820723 -13.820723 1.5301846e-05 -4.5204589e-07 1.7554953e-05 2.880263e-05 -13.820723 0 77400 -13.820723 -13.820723 -1.0970254e-05 -3.1779758e-06 -5.009812e-05 2.0365334e-05 -13.820723 0 77500 -13.820723 -13.820723 -1.2259269e-06 -1.078169e-06 -1.0547907e-06 -1.544821e-06 -13.820723 0 77526 -13.820723 -13.820723 -1.4048452e-07 -1.4397064e-07 -1.4254434e-07 -1.3493859e-07 -13.820723 0 Loop time of 10.857 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8207176932 -13.8207234255 -13.8207234255 Force two-norm initial, final = 0.01185 8.71543e-10 Force max component initial, final = 0.0100403 4.65277e-10 Final line search alpha, max atom move = 0.5 2.32639e-10 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.644 | 10.644 | 10.644 | 0.0 | 98.04 Neigh | 0.0073111 | 0.0073111 | 0.0073111 | 0.0 | 0.07 Comm | 0.057153 | 0.057153 | 0.057153 | 0.0 | 0.53 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.01 Other | | 0.1475 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137469 ave 137469 max 137469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137469 Ave neighs/atom = 1185.08 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77526 -13.819985 -13.819985 1.1525946 -1.0228928 1.4396244 3.0410521 -13.819985 0 77600 -13.81999 -13.81999 0.15976846 0.080977454 0.20783204 0.19049587 -13.81999 0 77700 -13.81999 -13.81999 0.070217319 -0.0026464658 0.10038837 0.11291005 -13.81999 0 77800 -13.81999 -13.81999 0.010528202 0.0098950687 0.0039398342 0.017749702 -13.81999 0 77900 -13.81999 -13.81999 -0.0033676855 -0.005092297 0.0047569291 -0.0097676884 -13.81999 0 78000 -13.81999 -13.81999 -0.00023750952 8.6792919e-06 -1.0934104e-05 -0.00071027374 -13.81999 0 78100 -13.81999 -13.81999 -4.4626512e-06 -6.2101029e-06 2.7320319e-06 -9.9098827e-06 -13.81999 0 78104 -13.81999 -13.81999 -1.036733e-05 -1.5765849e-05 -1.5610315e-05 2.7417563e-07 -13.81999 0 Loop time of 8.7954 on 1 procs for 578 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8199846143 -13.8199901445 -13.8199901445 Force two-norm initial, final = 0.0115562 7.21225e-08 Force max component initial, final = 0.00982772 5.09531e-08 Final line search alpha, max atom move = 1 5.09531e-08 Iterations, force evaluations = 578 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6198 | 8.6198 | 8.6198 | 0.0 | 98.00 Neigh | 0.0073509 | 0.0073509 | 0.0073509 | 0.0 | 0.08 Comm | 0.046799 | 0.046799 | 0.046799 | 0.0 | 0.53 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.01 Other | | 0.1206 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137469 ave 137469 max 137469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137469 Ave neighs/atom = 1185.08 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78104 -13.819266 -13.819266 1.1306975 -0.97924171 1.3874823 2.9838519 -13.819266 0 78200 -13.819272 -13.819272 0.0977769 0.18066102 0.058046411 0.054623269 -13.819272 0 78300 -13.819272 -13.819272 0.007652037 0.023834712 -0.0065020339 0.0056234331 -13.819272 0 78400 -13.819272 -13.819272 -0.001758794 0.0028786855 -0.0040887011 -0.0040663664 -13.819272 0 78450 -13.819272 -13.819272 0.0015532533 0.002820519 0.00074997663 0.0010892641 -13.819272 0 Loop time of 5.31771 on 1 procs for 346 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8192663072 -13.8192716184 -13.8192716184 Force two-norm initial, final = 0.0112841 1.18883e-05 Force max component initial, final = 0.0096432 9.11583e-06 Final line search alpha, max atom move = 1 9.11583e-06 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2087 | 5.2087 | 5.2087 | 0.0 | 97.95 Neigh | 0.0073528 | 0.0073528 | 0.0073528 | 0.0 | 0.14 Comm | 0.028392 | 0.028392 | 0.028392 | 0.0 | 0.53 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.01 Other | | 0.07282 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137469 ave 137469 max 137469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137469 Ave neighs/atom = 1185.08 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78450 -13.818565 -13.818565 1.1072276 -0.93327604 1.3355185 2.9194403 -13.818565 0 78500 -13.81857 -13.81857 -0.0067024964 -0.16499579 0.026004488 0.11888381 -13.81857 0 78600 -13.81857 -13.81857 -0.0020047058 -0.0072905544 0.01092939 -0.0096529525 -13.81857 0 78700 -13.81857 -13.81857 -1.1198683e-05 5.4084556e-06 -2.8437425e-05 -1.0567079e-05 -13.81857 0 78800 -13.81857 -13.81857 -1.1243903e-05 -2.5189895e-05 -9.5811972e-06 1.0393828e-06 -13.81857 0 78809 -13.81857 -13.81857 1.1726841e-07 1.8656849e-07 1.1903787e-07 4.6198872e-08 -13.81857 0 Loop time of 5.49878 on 1 procs for 359 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8185647056 -13.8185698132 -13.8185698132 Force two-norm initial, final = 0.0109903 4.05372e-09 Force max component initial, final = 0.00943536 7.44594e-10 Final line search alpha, max atom move = 0.5 3.72297e-10 Iterations, force evaluations = 359 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3861 | 5.3861 | 5.3861 | 0.0 | 97.95 Neigh | 0.0073402 | 0.0073402 | 0.0073402 | 0.0 | 0.13 Comm | 0.0294 | 0.0294 | 0.0294 | 0.0 | 0.53 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.01 Other | | 0.07541 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137437 ave 137437 max 137437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137437 Ave neighs/atom = 1184.8 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78809 -13.817882 -13.817882 1.0775952 -0.89335381 1.2813255 2.8448139 -13.817882 0 78900 -13.817887 -13.817887 0.073610957 0.024693285 0.055333388 0.1408062 -13.817887 0 79000 -13.817887 -13.817887 -7.2403498e-05 0.00023795269 -7.3898775e-05 -0.00038126441 -13.817887 0 79100 -13.817887 -13.817887 -3.5639156e-07 -2.2030639e-06 1.5324314e-06 -3.985422e-07 -13.817887 0 79200 -13.817887 -13.817887 -2.8664815e-07 -1.2828464e-06 9.0704428e-07 -4.8414231e-07 -13.817887 0 79300 -13.817887 -13.817887 3.2464671e-08 3.6247853e-08 1.5669984e-08 4.5476176e-08 -13.817887 0 79396 -13.817887 -13.817887 5.763151e-11 -1.7340576e-09 -1.8631848e-09 3.7701369e-09 -13.817887 0 Loop time of 9.00565 on 1 procs for 587 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8178817117 -13.8178865197 -13.8178865197 Force two-norm initial, final = 0.0106697 1.6097e-11 Force max component initial, final = 0.00919449 1.21851e-11 Final line search alpha, max atom move = 1 1.21851e-11 Iterations, force evaluations = 587 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8265 | 8.8265 | 8.8265 | 0.0 | 98.01 Neigh | 0.0072908 | 0.0072908 | 0.0072908 | 0.0 | 0.08 Comm | 0.048083 | 0.048083 | 0.048083 | 0.0 | 0.53 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.00 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.01 Other | | 0.123 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137365 ave 137365 max 137365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137365 Ave neighs/atom = 1184.18 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using '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) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79396 -13.817219 -13.817219 1.0468795 -0.85115324 1.2274961 2.7642957 -13.817219 0 79400 -13.817219 -13.817219 -1.1064121 -2.0472927 -1.9182179 0.64627422 -13.817219 0 79500 -13.817223 -13.817223 0.000218238 0.0046351105 0.002863333 -0.0068437295 -13.817223 0 79600 -13.817223 -13.817223 -0.014838215 -0.012902858 -0.0037913987 -0.027820389 -13.817223 0 79700 -13.817223 -13.817223 0.0012074691 0.0051210292 0.0038071199 -0.0053057419 -13.817223 0 79800 -13.817223 -13.817223 -0.00016410914 -0.00018219316 -0.00017964399 -0.00013049027 -13.817223 0 79900 -13.817223 -13.817223 2.6926793e-06 2.3441056e-06 2.5056154e-06 3.2283169e-06 -13.817223 0 80000 -13.817223 -13.817223 -1.5182575e-07 -8.6329129e-08 -1.0859953e-07 -2.605486e-07 -13.817223 0 80100 -13.817223 -13.817223 7.4672593e-10 -3.1432617e-09 6.0768694e-09 -6.9342998e-10 -13.817223 0 80109 -13.817223 -13.817223 5.8663604e-11 -8.7686106e-10 -1.3525143e-10 1.1881033e-09 -13.817223 0 Loop time of 10.8894 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8172188384 -13.8172233695 -13.8172233695 Force two-norm initial, final = 0.0103311 1.02899e-11 Force max component initial, final = 0.00893455 3.84007e-12 Final line search alpha, max atom move = 0.5 1.92004e-12 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.674 | 10.674 | 10.674 | 0.0 | 98.02 Neigh | 0.0073249 | 0.0073249 | 0.0073249 | 0.0 | 0.07 Comm | 0.057941 | 0.057941 | 0.057941 | 0.0 | 0.53 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.01 Other | | 0.1495 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137381 ave 137381 max 137381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137381 Ave neighs/atom = 1184.32 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80109 -13.816578 -13.816578 1.0206991 -0.79061892 1.1749459 2.6777703 -13.816578 0 80200 -13.816582 -13.816582 -0.010577827 -0.030712359 0.013872763 -0.014893886 -13.816582 0 80300 -13.816582 -13.816582 -0.0020354221 -0.0073200866 0.004005048 -0.0027912276 -13.816582 0 80400 -13.816582 -13.816582 -0.0044084736 -0.0037305717 -0.0024911371 -0.007003712 -13.816582 0 80500 -13.816582 -13.816582 -0.0016039958 -0.00078825396 -0.00060014614 -0.0034235873 -13.816582 0 80600 -13.816582 -13.816582 7.4037245e-05 4.4803446e-05 0.0001050732 7.2235085e-05 -13.816582 0 80700 -13.816582 -13.816582 -3.6275194e-07 3.1048598e-07 -1.243773e-06 -1.5496885e-07 -13.816582 0 80800 -13.816582 -13.816582 -5.9051086e-09 8.9429485e-10 1.5128197e-08 -3.3737818e-08 -13.816582 0 80815 -13.816582 -13.816582 1.8162171e-10 7.2417756e-09 5.051496e-09 -1.1748407e-08 -13.816582 0 Loop time of 10.7553 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8165776413 -13.8165818851 -13.8165818851 Force two-norm initial, final = 0.00996156 8.07315e-11 Force max component initial, final = 0.00865517 3.79733e-11 Final line search alpha, max atom move = 0.5 1.89867e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.543 | 10.543 | 10.543 | 0.0 | 98.02 Neigh | 0.0072989 | 0.0072989 | 0.0072989 | 0.0 | 0.07 Comm | 0.057001 | 0.057001 | 0.057001 | 0.0 | 0.53 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.01 Other | | 0.1474 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137381 ave 137381 max 137381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137381 Ave neighs/atom = 1184.32 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80815 -13.815959 -13.815959 0.97824374 -0.76830683 1.1187892 2.5842488 -13.815959 0 80900 -13.815963 -13.815963 0.022639182 -0.039540487 0.10528589 0.0021721388 -13.815963 0 81000 -13.815963 -13.815963 0.0032789485 0.0015591601 0.0040819722 0.0041957132 -13.815963 0 81100 -13.815963 -13.815963 0.00012938748 0.00018944306 8.6197858e-05 0.00011252153 -13.815963 0 81175 -13.815963 -13.815963 3.1662394e-07 -5.258625e-06 1.2281176e-05 -6.0726794e-06 -13.815963 0 Loop time of 5.48167 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8159594507 -13.8159633978 -13.8159633978 Force two-norm initial, final = 0.00959953 1.43118e-07 Force max component initial, final = 0.00835315 3.96978e-08 Final line search alpha, max atom move = 0.5 1.98489e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3696 | 5.3696 | 5.3696 | 0.0 | 97.96 Neigh | 0.0073497 | 0.0073497 | 0.0073497 | 0.0 | 0.13 Comm | 0.029271 | 0.029271 | 0.029271 | 0.0 | 0.53 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.01 Other | | 0.07497 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137365 ave 137365 max 137365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137365 Ave neighs/atom = 1184.18 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81175 -13.815365 -13.815365 0.94075897 -0.72060342 1.0650022 2.4778781 -13.815365 0 81200 -13.815369 -13.815369 -0.022148336 0.0091026289 -0.017315851 -0.058231786 -13.815369 0 81300 -13.815369 -13.815369 -0.086325542 -0.20451906 -0.097096207 0.042638643 -13.815369 0 81400 -13.815369 -13.815369 -0.028608765 -0.025405144 -0.00097553632 -0.059445615 -13.815369 0 81500 -13.815369 -13.815369 -0.0039196373 0.011783156 -0.0083581706 -0.015183897 -13.815369 0 81600 -13.815369 -13.815369 0.00013317162 0.00035438221 0.00027865562 -0.00023352296 -13.815369 0 81700 -13.815369 -13.815369 -1.6329976e-06 -1.1455575e-06 -1.1279392e-06 -2.625496e-06 -13.815369 0 81800 -13.815369 -13.815369 2.4942595e-11 -1.7005243e-09 -1.0291649e-09 2.804517e-09 -13.815369 0 81898 -13.815369 -13.815369 -7.6492195e-10 -6.3239817e-10 -1.0717698e-09 -5.905979e-10 -13.815369 0 Loop time of 11.0988 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 = -13.8153654874 -13.8153691378 -13.8153691378 Force two-norm initial, final = 0.00918261 4.47679e-12 Force max component initial, final = 0.00800957 3.4645e-12 Final line search alpha, max atom move = 1 3.4645e-12 Iterations, force evaluations = 723 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.881 | 10.881 | 10.881 | 0.0 | 98.04 Neigh | 0.0073211 | 0.0073211 | 0.0073211 | 0.0 | 0.07 Comm | 0.058354 | 0.058354 | 0.058354 | 0.0 | 0.53 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.01 Other | | 0.1508 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137365 ave 137365 max 137365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137365 Ave neighs/atom = 1184.18 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81898 -13.814797 -13.814797 0.88373706 -0.71108764 1.0179193 2.3443795 -13.814797 0 81900 -13.814797 -13.814797 0.0030161574 0.20131025 0.083276939 -0.27553872 -13.814797 0 82000 -13.8148 -13.8148 0.012912989 -0.043139953 0.14899414 -0.06711522 -13.8148 0 82100 -13.8148 -13.8148 -0.00050121889 -0.0062314472 0.0011052409 0.0036225497 -13.8148 0 82200 -13.8148 -13.8148 -0.0022125278 -0.0016059166 -0.0096035187 0.004571852 -13.8148 0 82300 -13.8148 -13.8148 -3.1015932e-05 -3.693041e-05 -2.1497236e-05 -3.4620149e-05 -13.8148 0 82314 -13.8148 -13.8148 1.9422141e-06 6.6366815e-06 2.3730906e-06 -3.1831298e-06 -13.8148 0 Loop time of 6.32447 on 1 procs for 416 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8147970482 -13.8148003734 -13.8148003734 Force two-norm initial, final = 0.00872883 3.28252e-08 Force max component initial, final = 0.00757827 2.14541e-08 Final line search alpha, max atom move = 0.5 1.07271e-08 Iterations, force evaluations = 416 831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1963 | 6.1963 | 6.1963 | 0.0 | 97.97 Neigh | 0.0072858 | 0.0072858 | 0.0072858 | 0.0 | 0.12 Comm | 0.033694 | 0.033694 | 0.033694 | 0.0 | 0.53 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.00 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.01 Other | | 0.08666 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137333 ave 137333 max 137333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137333 Ave neighs/atom = 1183.91 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82314 -13.814255 -13.814255 0.86028092 -0.64745382 0.95413495 2.2741616 -13.814255 0 82400 -13.814258 -13.814258 0.054988397 0.046144533 0.20630239 -0.087481734 -13.814258 0 82500 -13.814258 -13.814258 0.0030065486 0.011368617 -0.00015694762 -0.0021920231 -13.814258 0 82600 -13.814258 -13.814258 0.00022061814 0.00060977875 9.0070332e-05 -3.7994665e-05 -13.814258 0 82669 -13.814258 -13.814258 7.4659911e-08 -4.2422938e-06 1.1671494e-05 -7.2052207e-06 -13.814258 0 Loop time of 5.4176 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8142548904 -13.8142579355 -13.8142579355 Force two-norm initial, final = 0.00838753 5.67203e-07 Force max component initial, final = 0.0073515 1.01621e-07 Final line search alpha, max atom move = 0.5 5.08107e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3063 | 5.3063 | 5.3063 | 0.0 | 97.95 Neigh | 0.0073261 | 0.0073261 | 0.0073261 | 0.0 | 0.14 Comm | 0.028874 | 0.028874 | 0.028874 | 0.0 | 0.53 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.00 Modify | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.01 Other | | 0.07466 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137381 ave 137381 max 137381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137381 Ave neighs/atom = 1184.32 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82669 -13.81374 -13.81374 0.83874998 -0.57379589 0.90405186 2.185994 -13.81374 0 82700 -13.813743 -13.813743 -0.015840734 -0.01089328 -0.027850361 -0.008778561 -13.813743 0 82800 -13.813743 -13.813743 -0.0019378558 -0.0035496803 -0.0025256152 0.00026172815 -13.813743 0 82900 -13.813743 -13.813743 -0.00091618713 -0.00075222301 -0.0014815025 -0.00051483588 -13.813743 0 83000 -13.813743 -13.813743 -0.00011236224 -5.7125574e-05 7.9822362e-05 -0.00035978351 -13.813743 0 83032 -13.813743 -13.813743 -1.7917955e-06 1.2911064e-05 -2.2687504e-05 4.4010539e-06 -13.813743 0 Loop time of 5.76855 on 1 procs for 363 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8137400111 -13.8137427763 -13.8137427763 Force two-norm initial, final = 0.00800621 1.57969e-07 Force max component initial, final = 0.00706667 7.33436e-08 Final line search alpha, max atom move = 0.5 3.66718e-08 Iterations, force evaluations = 363 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6509 | 5.6509 | 5.6509 | 0.0 | 97.96 Neigh | 0.0073059 | 0.0073059 | 0.0073059 | 0.0 | 0.13 Comm | 0.0312 | 0.0312 | 0.0312 | 0.0 | 0.54 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.01 Other | | 0.07858 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137317 ave 137317 max 137317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137317 Ave neighs/atom = 1183.77 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83032 -13.813253 -13.813253 0.77375277 -0.56900763 0.84393714 2.0463288 -13.813253 0 83100 -13.813256 -13.813256 0.016872383 0.014739448 0.026997333 0.0088803671 -13.813256 0 83200 -13.813256 -13.813256 0.0044840479 0.0062551697 -0.00040872608 0.0076057 -13.813256 0 83300 -13.813256 -13.813256 0.00019210385 0.00038451061 0.00058486594 -0.00039306499 -13.813256 0 83400 -13.813256 -13.813256 -0.00016468596 -0.00050196964 -0.00036095308 0.00036886483 -13.813256 0 83490 -13.813256 -13.813256 -4.3274222e-09 -5.2624974e-07 1.2144617e-07 3.9182131e-07 -13.813256 0 Loop time of 7.06904 on 1 procs for 458 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.81325316 -13.8132556211 -13.8132556211 Force two-norm initial, final = 0.00751914 2.64631e-09 Force max component initial, final = 0.00661535 1.70131e-09 Final line search alpha, max atom move = 1 1.70131e-09 Iterations, force evaluations = 458 915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9296 | 6.9296 | 6.9296 | 0.0 | 98.03 Neigh | 0.0037181 | 0.0037181 | 0.0037181 | 0.0 | 0.05 Comm | 0.037859 | 0.037859 | 0.037859 | 0.0 | 0.54 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.01 Other | | 0.09722 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137349 ave 137349 max 137349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137349 Ave neighs/atom = 1184.04 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83490 -13.812795 -13.812795 0.72158269 -0.54870397 0.78815505 1.925297 -13.812795 0 83500 -13.812797 -13.812797 0.6484462 1.486448 0.800705 -0.34181444 -13.812797 0 83600 -13.812797 -13.812797 0.0011745675 0.0038630906 -0.00087278599 0.00053339795 -13.812797 0 83700 -13.812797 -13.812797 6.8827176e-05 0.00020295115 0.00011508653 -0.00011155615 -13.812797 0 83800 -13.812797 -13.812797 1.946784e-06 -4.7163098e-06 6.0973327e-06 4.4593291e-06 -13.812797 0 83845 -13.812797 -13.812797 1.1527756e-09 1.2986782e-08 -2.339814e-09 -7.1886413e-09 -13.812797 0 Loop time of 5.41504 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8127950013 -13.8127971802 -13.8127971802 Force two-norm initial, final = 0.00707842 1.91891e-09 Force max component initial, final = 0.00622423 3.66179e-10 Final line search alpha, max atom move = 0.5 1.8309e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.306 | 5.306 | 5.306 | 0.0 | 97.99 Neigh | 0.003643 | 0.003643 | 0.003643 | 0.0 | 0.07 Comm | 0.029429 | 0.029429 | 0.029429 | 0.0 | 0.54 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.01 Other | | 0.07548 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137333 ave 137333 max 137333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137333 Ave neighs/atom = 1183.91 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83845 -13.812366 -13.812366 0.68936841 -0.48221058 0.74047133 1.8098445 -13.812366 0 83900 -13.812368 -13.812368 0.009672325 -0.04093466 -0.090694994 0.16064663 -13.812368 0 84000 -13.812368 -13.812368 -0.0095534254 -0.020481447 -0.0099233648 0.0017445355 -13.812368 0 84100 -13.812368 -13.812368 -0.00058046338 -0.0002220026 -0.00031891855 -0.001200469 -13.812368 0 84200 -13.812368 -13.812368 -4.4862837e-05 -4.8341528e-05 -4.3729454e-05 -4.251753e-05 -13.812368 0 84222 -13.812368 -13.812368 -9.295674e-06 -4.5724929e-06 -1.0256779e-05 -1.305775e-05 -13.812368 0 Loop time of 5.77321 on 1 procs for 377 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8123661647 -13.8123680799 -13.8123680799 Force two-norm initial, final = 0.00662642 1.05192e-07 Force max component initial, final = 0.00585112 4.22148e-08 Final line search alpha, max atom move = 0.5 2.11074e-08 Iterations, force evaluations = 377 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6588 | 5.6588 | 5.6588 | 0.0 | 98.02 Neigh | 0.0037618 | 0.0037618 | 0.0037618 | 0.0 | 0.07 Comm | 0.030836 | 0.030836 | 0.030836 | 0.0 | 0.53 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.01 Other | | 0.07926 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137349 ave 137349 max 137349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137349 Ave neighs/atom = 1184.04 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84222 -13.811967 -13.811967 0.63510454 -0.45414352 0.67882431 1.6806328 -13.811967 0 84300 -13.811969 -13.811969 0.094800118 0.080966106 0.097994131 0.10544012 -13.811969 0 84400 -13.811969 -13.811969 0.00074658858 0.00059400484 0.0017783085 -0.00013254756 -13.811969 0 84500 -13.811969 -13.811969 -1.0990359e-05 -4.4731e-06 -2.0135736e-05 -8.3622414e-06 -13.811969 0 84582 -13.811969 -13.811969 -2.7042755e-09 5.0305993e-07 -9.4215521e-08 -4.1695723e-07 -13.811969 0 Loop time of 5.47862 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.811967214 -13.8119688703 -13.8119688703 Force two-norm initial, final = 0.00614846 5.15534e-09 Force max component initial, final = 0.00543351 1.62644e-09 Final line search alpha, max atom move = 0.5 8.13222e-10 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3691 | 5.3691 | 5.3691 | 0.0 | 98.00 Neigh | 0.0036438 | 0.0036438 | 0.0036438 | 0.0 | 0.07 Comm | 0.029606 | 0.029606 | 0.029606 | 0.0 | 0.54 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.01 Other | | 0.07583 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137365 ave 137365 max 137365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137365 Ave neighs/atom = 1184.18 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84582 -13.811599 -13.811599 0.5869526 -0.42847409 0.62831753 1.5610144 -13.811599 0 84600 -13.8116 -13.8116 -0.12476639 0.1783692 -0.31103594 -0.24163243 -13.8116 0 84700 -13.8116 -13.8116 -0.0014691872 -0.0020057685 -0.0035439464 0.0011421531 -13.8116 0 84800 -13.8116 -13.8116 -4.5335344e-06 -8.0154395e-06 -4.5356918e-06 -1.0494719e-06 -13.8116 0 84900 -13.8116 -13.8116 -3.7856139e-07 -5.07217e-07 -1.6201106e-07 -4.6645612e-07 -13.8116 0 85000 -13.8116 -13.8116 -3.5881849e-08 -2.0362607e-08 -2.6895744e-08 -6.0387194e-08 -13.8116 0 85100 -13.8116 -13.8116 1.6254584e-08 1.0390804e-08 1.1167227e-08 2.7205722e-08 -13.8116 0 85200 -13.8116 -13.8116 -1.135063e-08 -4.8348487e-09 -5.7919496e-09 -2.3425091e-08 -13.8116 0 85274 -13.8116 -13.8116 1.0785466e-10 2.4109126e-11 5.9464113e-11 2.3999075e-10 -13.8116 0 Loop time of 10.6429 on 1 procs for 692 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8115987156 -13.8116001329 -13.8116001329 Force two-norm initial, final = 0.00571261 9.05449e-13 Force max component initial, final = 0.00504688 7.75906e-13 Final line search alpha, max atom move = 1 7.75906e-13 Iterations, force evaluations = 692 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.439 | 10.439 | 10.439 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056507 | 0.056507 | 0.056507 | 0.0 | 0.53 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.00 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.01 Other | | 0.1461 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137341 ave 137341 max 137341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137341 Ave neighs/atom = 1183.97 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85274 -13.811261 -13.811261 0.53806384 -0.37921504 0.56904804 1.4243585 -13.811261 0 85300 -13.811262 -13.811262 0.052695912 0.042136744 0.04301576 0.072935234 -13.811262 0 85400 -13.811262 -13.811262 0.0019247299 0.0014898967 0.0013341869 0.0029501061 -13.811262 0 85500 -13.811262 -13.811262 0.00014243715 7.4575383e-05 0.00018874351 0.00016399255 -13.811262 0 85600 -13.811262 -13.811262 1.7155909e-05 4.1134831e-06 3.1999159e-05 1.5355084e-05 -13.811262 0 85629 -13.811262 -13.811262 -2.409681e-08 -8.931656e-08 2.7098346e-08 -1.0072215e-08 -13.811262 0 Loop time of 5.43324 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8112610295 -13.8112622177 -13.8112622177 Force two-norm initial, final = 0.00519933 2.04881e-08 Force max component initial, final = 0.00460515 3.37194e-09 Final line search alpha, max atom move = 0.5 1.68597e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3083 | 5.3083 | 5.3083 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049279 | 0.049279 | 0.049279 | 0.0 | 0.91 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.01 Other | | 0.07519 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137325 ave 137325 max 137325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137325 Ave neighs/atom = 1183.84 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85629 -13.810955 -13.810955 0.49548214 -0.33670177 0.52285197 1.3002962 -13.810955 0 85700 -13.810956 -13.810956 0.074340696 0.058311655 0.098880615 0.065829818 -13.810956 0 85800 -13.810956 -13.810956 -0.022314348 -0.012163328 -0.012900464 -0.041879251 -13.810956 0 85900 -13.810956 -13.810956 0.00067356878 0.0019894643 -0.0012014266 0.0012326686 -13.810956 0 85984 -13.810956 -13.810956 -1.2784014e-07 -1.2052344e-07 1.0475713e-07 -3.6775412e-07 -13.810956 0 Loop time of 5.40731 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8109545814 -13.8109555638 -13.8109555638 Force two-norm initial, final = 0.00474234 1.07707e-07 Force max component initial, final = 0.00420411 1.96013e-08 Final line search alpha, max atom move = 0.5 9.80065e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3008 | 5.3008 | 5.3008 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029537 | 0.029537 | 0.029537 | 0.0 | 0.55 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.01 Other | | 0.07648 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137309 ave 137309 max 137309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137309 Ave neighs/atom = 1183.7 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85984 -13.81068 -13.81068 0.43828026 -0.30521302 0.45947436 1.1605794 -13.81068 0 86000 -13.81068 -13.81068 0.0057682097 0.02327462 0.0017121855 -0.0076821769 -13.81068 0 86100 -13.81068 -13.81068 0.011180295 0.020217896 0.0058538879 0.0074691006 -13.81068 0 86200 -13.81068 -13.81068 -5.9270982e-05 0.00019521828 -0.00022573746 -0.00014729376 -13.81068 0 86300 -13.81068 -13.81068 -1.0013087e-05 -1.1301609e-05 -8.996315e-06 -9.7413379e-06 -13.81068 0 86339 -13.81068 -13.81068 -4.2598448e-09 -1.8896091e-08 -3.0671154e-08 3.6787711e-08 -13.81068 0 Loop time of 5.40605 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8106796942 -13.8106804825 -13.8106804825 Force two-norm initial, final = 0.00422882 3.91849e-09 Force max component initial, final = 0.00375244 8.48935e-10 Final line search alpha, max atom move = 0.5 4.24467e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3015 | 5.3015 | 5.3015 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029148 | 0.029148 | 0.029148 | 0.0 | 0.54 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.00 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.01 Other | | 0.0749 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137309 ave 137309 max 137309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137309 Ave neighs/atom = 1183.7 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86339 -13.810437 -13.810437 0.38760884 -0.26856389 0.40490384 1.0264865 -13.810437 0 86400 -13.810437 -13.810437 0.012745251 0.075628408 -0.031599251 -0.0057934035 -13.810437 0 86500 -13.810437 -13.810437 -8.1905928e-05 0.00054022605 -0.0012052265 0.00041928267 -13.810437 0 86600 -13.810437 -13.810437 -1.0860352e-05 2.7514361e-05 -3.0228958e-05 -2.9866459e-05 -13.810437 0 86694 -13.810437 -13.810437 1.2399598e-09 -1.1642394e-09 5.8533796e-09 -9.692609e-10 -13.810437 0 Loop time of 5.45796 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8104366106 -13.810437227 -13.810437227 Force two-norm initial, final = 0.00373749 3.7497e-09 Force max component initial, final = 0.00331893 5.50955e-10 Final line search alpha, max atom move = 0.5 2.75478e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3539 | 5.3539 | 5.3539 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028879 | 0.028879 | 0.028879 | 0.0 | 0.53 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.01 Other | | 0.07477 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137405 ave 137405 max 137405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137405 Ave neighs/atom = 1184.53 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86694 -13.810226 -13.810226 0.34350862 -0.22488495 0.36219303 0.89321779 -13.810226 0 86700 -13.810226 -13.810226 0.051949956 0.064447013 0.060898974 0.03050388 -13.810226 0 86800 -13.810226 -13.810226 -0.00061008349 -0.00074870821 -6.406614e-05 -0.0010174761 -13.810226 0 86900 -13.810226 -13.810226 2.1961881e-06 1.8166755e-06 2.354926e-06 2.4169627e-06 -13.810226 0 87000 -13.810226 -13.810226 -3.2422372e-07 -2.305492e-07 -5.7823722e-07 -1.6388473e-07 -13.810226 0 87100 -13.810226 -13.810226 -1.9569042e-08 -1.214312e-08 -1.4707334e-08 -3.1856671e-08 -13.810226 0 87200 -13.810226 -13.810226 9.087331e-10 1.1034502e-09 8.0641399e-10 8.1633512e-10 -13.810226 0 87216 -13.810226 -13.810226 -5.9105889e-10 -5.7894691e-10 -2.0421743e-10 -9.9001234e-10 -13.810226 0 Loop time of 7.96238 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 = -13.8102255933 -13.810226059 -13.810226059 Force two-norm initial, final = 0.00325688 3.86286e-12 Force max component initial, final = 0.00288807 3.20103e-12 Final line search alpha, max atom move = 1 3.20103e-12 Iterations, force evaluations = 522 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.808 | 7.808 | 7.808 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042925 | 0.042925 | 0.042925 | 0.0 | 0.54 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.01 Other | | 0.1107 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137405 ave 137405 max 137405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137405 Ave neighs/atom = 1184.53 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87216 -13.810047 -13.810047 0.28499377 -0.19585024 0.29597268 0.75485889 -13.810047 0 87300 -13.810047 -13.810047 -0.013372813 -0.0070886645 -0.025381093 -0.0076486822 -13.810047 0 87400 -13.810047 -13.810047 -0.00018116752 -0.00025433119 -0.00019273198 -9.6439383e-05 -13.810047 0 87500 -13.810047 -13.810047 -1.3781238e-06 -2.9596533e-06 2.2562629e-07 -1.4003445e-06 -13.810047 0 87571 -13.810047 -13.810047 6.6713066e-10 -1.6979648e-08 4.2204586e-09 1.4760582e-08 -13.810047 0 Loop time of 5.41984 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8100468769 -13.8100472112 -13.8100472112 Force two-norm initial, final = 0.00274522 8.73566e-10 Force max component initial, final = 0.00244073 1.88056e-10 Final line search alpha, max atom move = 0.5 9.40281e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3147 | 5.3147 | 5.3147 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029217 | 0.029217 | 0.029217 | 0.0 | 0.54 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.00 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.01 Other | | 0.07546 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137437 ave 137437 max 137437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137437 Ave neighs/atom = 1184.8 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87571 -13.809901 -13.809901 0.21205172 -0.16225463 0.2261195 0.5722903 -13.809901 0 87600 -13.809901 -13.809901 -0.023592953 -0.030750822 -0.013306989 -0.026721047 -13.809901 0 87700 -13.809901 -13.809901 -0.022657451 -0.020265767 -0.011445841 -0.036260747 -13.809901 0 87800 -13.809901 -13.809901 -0.0053089273 -0.0022381852 -0.0065008508 -0.0071877458 -13.809901 0 87900 -13.809901 -13.809901 -0.0017030396 0.00021421961 -0.0022744294 -0.0030489088 -13.809901 0 88000 -13.809901 -13.809901 0.00024213464 0.00017180336 0.00047969259 7.4907964e-05 -13.809901 0 88100 -13.809901 -13.809901 7.5031645e-06 1.8946145e-05 4.6609966e-06 -1.0976485e-06 -13.809901 0 88200 -13.809901 -13.809901 7.8603232e-08 2.8654802e-07 -8.3960431e-08 3.3222108e-08 -13.809901 0 88300 -13.809901 -13.809901 -3.446553e-10 -2.0208962e-09 -6.2871105e-10 1.6156413e-09 -13.809901 0 88400 -13.809901 -13.809901 -6.2385025e-10 3.2097631e-10 -8.0962207e-10 -1.382905e-09 -13.809901 0 88434 -13.809901 -13.809901 2.0263737e-10 3.8582969e-10 -7.3434596e-11 2.9551703e-10 -13.809901 0 Loop time of 13.1181 on 1 procs for 863 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8099007897 -13.8099010064 -13.8099010064 Force two-norm initial, final = 0.00209979 2.14865e-12 Force max component initial, final = 0.00185044 1.24755e-12 Final line search alpha, max atom move = 1 1.24755e-12 Iterations, force evaluations = 863 1723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.864 | 12.864 | 12.864 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070419 | 0.070419 | 0.070419 | 0.0 | 0.54 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.01 Other | | 0.1823 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137437 ave 137437 max 137437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137437 Ave neighs/atom = 1184.8 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88434 -13.809787 -13.809787 0.17402075 -0.13778056 0.18067055 0.47917225 -13.809787 0 88500 -13.809788 -13.809788 0.007419373 0.019499572 -0.0019059898 0.0046645372 -13.809788 0 88600 -13.809788 -13.809788 -3.4228468e-05 -0.00024735619 0.00023443408 -8.9763297e-05 -13.809788 0 88700 -13.809788 -13.809788 -3.2617307e-06 -1.8069043e-06 -1.012565e-05 2.1473621e-06 -13.809788 0 88787 -13.809788 -13.809788 1.078594e-07 2.6701922e-07 -3.3100997e-08 8.9659971e-08 -13.809788 0 Loop time of 5.43308 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8097873702 -13.8097875047 -13.8097875047 Force two-norm initial, final = 0.00174526 2.72873e-09 Force max component initial, final = 0.00154936 8.63391e-10 Final line search alpha, max atom move = 0.5 4.31696e-10 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3284 | 5.3284 | 5.3284 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02918 | 0.02918 | 0.02918 | 0.0 | 0.54 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.00 Modify | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.01 Other | | 0.07504 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137437 ave 137437 max 137437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137437 Ave neighs/atom = 1184.8 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88787 -13.809707 -13.809707 0.12884821 -0.088015275 0.1331266 0.3414333 -13.809707 0 88800 -13.809707 -13.809707 0.003037823 0.016682073 0.009290773 -0.016859377 -13.809707 0 88900 -13.809707 -13.809707 0.0034914526 0.0058500544 -0.00081107294 0.0054353763 -13.809707 0 89000 -13.809707 -13.809707 0.00024993187 0.00020783555 5.7994477e-05 0.00048396557 -13.809707 0 89100 -13.809707 -13.809707 2.6632067e-05 -1.1580376e-05 3.2171059e-05 5.9305518e-05 -13.809707 0 89142 -13.809707 -13.809707 -1.0016075e-08 -1.9157494e-09 -1.4704518e-08 -1.3427956e-08 -13.809707 0 Loop time of 5.40538 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8097066555 -13.8097067238 -13.8097067238 Force two-norm initial, final = 0.00124046 6.70349e-09 Force max component initial, final = 0.001104 1.64553e-09 Final line search alpha, max atom move = 0.5 8.22766e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3008 | 5.3008 | 5.3008 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029082 | 0.029082 | 0.029082 | 0.0 | 0.54 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.01 Other | | 0.07495 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137437 ave 137437 max 137437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137437 Ave neighs/atom = 1184.8 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89142 -13.809659 -13.809659 0.076556707 -0.052212903 0.079026974 0.20285605 -13.809659 0 89200 -13.809659 -13.809659 0.0020212949 0.0019759907 -0.0072880905 0.011375984 -13.809659 0 89273 -13.809659 -13.809659 2.9095265e-05 2.7185679e-05 7.9490473e-05 -1.9390357e-05 -13.809659 0 Loop time of 2.00619 on 1 procs for 131 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8096587008 -13.809658725 -13.809658725 Force two-norm initial, final = 0.000736865 5.21189e-07 Force max component initial, final = 0.000655925 2.57029e-07 Final line search alpha, max atom move = 0.5 1.28514e-07 Iterations, force evaluations = 131 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9672 | 1.9672 | 1.9672 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010914 | 0.010914 | 0.010914 | 0.0 | 0.54 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Other | | 0.02789 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89273 -13.809644 -13.809644 0.024242689 -0.016442785 0.025059697 0.064111155 -13.809644 0 89300 -13.809644 -13.809644 0.0068536558 0.0062285954 0.0045728435 0.0097595286 -13.809644 0 89400 -13.809644 -13.809644 0.0016396305 0.0037522806 0.0027373791 -0.0015707681 -13.809644 0 89500 -13.809644 -13.809644 -0.00047507498 0.00021009813 -0.00016438533 -0.0014709378 -13.809644 0 89600 -13.809644 -13.809644 -0.00031706554 -0.00038486382 -0.00036316674 -0.00020316605 -13.809644 0 89626 -13.809644 -13.809644 5.1655822e-06 1.4575271e-05 1.2573413e-05 -1.1651937e-05 -13.809644 0 Loop time of 5.38564 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8096435498 -13.8096435522 -13.8096435522 Force two-norm initial, final = 0.000232932 1.43085e-07 Force max component initial, final = 0.000207301 4.71286e-08 Final line search alpha, max atom move = 0.5 2.35643e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2813 | 5.2813 | 5.2813 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028995 | 0.028995 | 0.028995 | 0.0 | 0.54 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.01 Other | | 0.07482 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89626 -13.809661 -13.809661 -0.028118113 0.01925112 -0.029010444 -0.074595015 -13.809661 0 89700 -13.809661 -13.809661 0.0024267209 0.0056600088 0.0010346301 0.00058552392 -13.809661 0 89800 -13.809661 -13.809661 0.00084922327 -3.2592281e-05 0.00042662756 0.0021536345 -13.809661 0 89900 -13.809661 -13.809661 9.2285802e-05 0.00015317015 0.00035995136 -0.0002362641 -13.809661 0 89956 -13.809661 -13.809661 -8.0028549e-05 -0.00025447899 0.00029867697 -0.00028428363 -13.809661 0 Loop time of 5.07078 on 1 procs for 330 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8096612161 -13.8096612194 -13.8096612194 Force two-norm initial, final = 0.00027093 1.59511e-06 Force max component initial, final = 0.0002412 9.65759e-07 Final line search alpha, max atom move = 1 9.65759e-07 Iterations, force evaluations = 330 659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9734 | 4.9734 | 4.9734 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027119 | 0.027119 | 0.027119 | 0.0 | 0.53 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.01 Other | | 0.06985 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89956 -13.809712 -13.809712 -0.087499422 0.042747599 -0.087302184 -0.21794368 -13.809712 0 90000 -13.809712 -13.809712 0.0030901329 0.0046714523 -0.0028510058 0.0074499522 -13.809712 0 90100 -13.809712 -13.809712 -8.8874087e-06 5.8104947e-06 -7.2601224e-05 4.0128504e-05 -13.809712 0 90200 -13.809712 -13.809712 -1.1254255e-05 -1.5534023e-05 -5.4291402e-06 -1.2799603e-05 -13.809712 0 90300 -13.809712 -13.809712 -3.2333653e-07 -7.7407381e-07 7.9060059e-07 -9.8653638e-07 -13.809712 0 90311 -13.809712 -13.809712 -2.3045376e-09 -2.1509304e-09 -4.3473181e-09 -4.1536417e-10 -13.809712 0 Loop time of 5.42131 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8097116946 -13.8097117215 -13.8097117215 Force two-norm initial, final = 0.000785128 4.99949e-10 Force max component initial, final = 0.000704711 1.02481e-10 Final line search alpha, max atom move = 0.5 5.12407e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3163 | 5.3163 | 5.3163 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029274 | 0.029274 | 0.029274 | 0.0 | 0.54 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.00 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.01 Other | | 0.07524 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90311 -13.809795 -13.809795 -0.13258353 0.09059167 -0.13696864 -0.35137363 -13.809795 0 90400 -13.809795 -13.809795 -0.0011301159 0.00032632535 -0.00082612937 -0.0028905437 -13.809795 0 90500 -13.809795 -13.809795 2.3057412e-05 1.1803684e-05 -3.0312101e-05 8.7680652e-05 -13.809795 0 90600 -13.809795 -13.809795 1.0383285e-06 2.4816919e-06 1.3903432e-06 -7.5704971e-07 -13.809795 0 90676 -13.809795 -13.809795 7.3344966e-10 3.3395118e-08 -6.157002e-10 -3.0579069e-08 -13.809795 0 Loop time of 5.56164 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.809794974 -13.8097950464 -13.8097950464 Force two-norm initial, final = 0.00127652 7.33489e-10 Force max component initial, final = 0.00113615 1.60993e-10 Final line search alpha, max atom move = 0.5 8.04966e-11 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.454 | 5.454 | 5.454 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029963 | 0.029963 | 0.029963 | 0.0 | 0.54 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.00 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.01 Other | | 0.07722 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137505 ave 137505 max 137505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137505 Ave neighs/atom = 1185.39 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90676 -13.809911 -13.809911 -0.17755127 0.14020482 -0.18428586 -0.48857277 -13.809911 0 90700 -13.809911 -13.809911 -0.0028420153 0.020666273 0.023699802 -0.052892121 -13.809911 0 90800 -13.809911 -13.809911 -0.0011700609 -0.005822084 -0.00017425119 0.0024861525 -13.809911 0 90900 -13.809911 -13.809911 -0.00010787866 -0.00026081782 -0.00047997138 0.00041715322 -13.809911 0 91000 -13.809911 -13.809911 -2.4272604e-06 9.6330571e-06 -1.9532068e-05 2.6172301e-06 -13.809911 0 91031 -13.809911 -13.809911 -2.3810451e-09 2.2173891e-07 -5.1082393e-07 2.8194188e-07 -13.809911 0 Loop time of 5.43757 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8099109503 -13.8099110904 -13.8099110904 Force two-norm initial, final = 0.00177931 2.10607e-08 Force max component initial, final = 0.00157977 5.62615e-09 Final line search alpha, max atom move = 0.5 2.81308e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3323 | 5.3323 | 5.3323 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029264 | 0.029264 | 0.029264 | 0.0 | 0.54 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.00 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.01 Other | | 0.07549 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137513 ave 137513 max 137513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137513 Ave neighs/atom = 1185.46 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91031 -13.81006 -13.81006 -0.24336756 0.13889019 -0.24617559 -0.62281727 -13.81006 0 91100 -13.81006 -13.81006 -0.019199398 -0.021431116 -0.0017655971 -0.03440148 -13.81006 0 91200 -13.81006 -13.81006 -0.014648202 -0.017825479 0.00097260119 -0.027091727 -13.81006 0 91300 -13.81006 -13.81006 -0.0027103572 -0.003397638 0.00064609808 -0.0053795318 -13.81006 0 91400 -13.81006 -13.81006 0.0025168144 0.0018053038 0.0077004953 -0.0019553559 -13.81006 0 91500 -13.81006 -13.81006 3.928051e-05 7.6696857e-05 4.8507254e-05 -7.362581e-06 -13.81006 0 91600 -13.81006 -13.81006 2.9714321e-06 4.3524994e-06 2.5007052e-06 2.0610918e-06 -13.81006 0 91601 -13.81006 -13.81006 -1.1367422e-05 -3.8597175e-06 1.4303793e-05 -4.4546343e-05 -13.81006 0 Loop time of 8.88105 on 1 procs for 570 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8100595792 -13.8100598097 -13.8100598097 Force two-norm initial, final = 0.00225183 1.54239e-07 Force max component initial, final = 0.00201383 1.44037e-07 Final line search alpha, max atom move = 1 1.44037e-07 Iterations, force evaluations = 570 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7081 | 8.7081 | 8.7081 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048329 | 0.048329 | 0.048329 | 0.0 | 0.54 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.01 Other | | 0.1238 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137513 ave 137513 max 137513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137513 Ave neighs/atom = 1185.46 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91601 -13.810241 -13.810241 -0.27383412 0.20589241 -0.28080412 -0.74659065 -13.810241 0 91700 -13.810241 -13.810241 0.0016557803 0.0034222841 -0.00010735011 0.001652407 -13.810241 0 91800 -13.810241 -13.810241 6.6067177e-05 -0.00037069743 0.00037220641 0.00019669254 -13.810241 0 91900 -13.810241 -13.810241 -4.3253764e-06 -1.2884799e-06 -8.2353001e-06 -3.4523492e-06 -13.810241 0 92000 -13.810241 -13.810241 -5.3704433e-09 4.2992841e-08 7.0948347e-08 -1.3005252e-07 -13.810241 0 92100 -13.810241 -13.810241 -5.1613851e-12 7.7150667e-09 -3.4284088e-08 2.6553537e-08 -13.810241 0 92139 -13.810241 -13.810241 -1.0981846e-09 -1.2916714e-09 -2.2561242e-09 2.5324171e-10 -13.810241 0 Loop time of 8.24419 on 1 procs for 538 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8102407531 -13.8102410908 -13.8102410908 Force two-norm initial, final = 0.00271338 8.62679e-12 Force max component initial, final = 0.00241402 7.29487e-12 Final line search alpha, max atom move = 1 7.29487e-12 Iterations, force evaluations = 538 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0836 | 8.0836 | 8.0836 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044639 | 0.044639 | 0.044639 | 0.0 | 0.54 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.01 Other | | 0.1151 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137481 ave 137481 max 137481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137481 Ave neighs/atom = 1185.18 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92139 -13.810454 -13.810454 -0.3600484 0.200285 -0.36453317 -0.91589703 -13.810454 0 92200 -13.810455 -13.810455 0.00051088713 0.0018647787 -0.0015574061 0.0012252887 -13.810455 0 92300 -13.810455 -13.810455 -4.3932396e-05 -7.4148883e-05 -7.2936653e-05 1.5288348e-05 -13.810455 0 92400 -13.810455 -13.810455 -8.7213468e-06 -1.0351841e-05 -1.0501161e-05 -5.3110384e-06 -13.810455 0 92500 -13.810455 -13.810455 -4.703578e-07 -2.150955e-07 -6.3817504e-07 -5.5780287e-07 -13.810455 0 92575 -13.810455 -13.810455 1.9147531e-06 4.0464798e-06 7.9924614e-09 1.6897871e-06 -13.810455 0 Loop time of 6.66025 on 1 procs for 436 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8104543051 -13.8104547844 -13.8104547844 Force two-norm initial, final = 0.00330908 1.43151e-08 Force max component initial, final = 0.00296143 1.30835e-08 Final line search alpha, max atom move = 1 1.30835e-08 Iterations, force evaluations = 436 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.532 | 6.532 | 6.532 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035592 | 0.035592 | 0.035592 | 0.0 | 0.53 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.00 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.01 Other | | 0.09209 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137481 ave 137481 max 137481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137481 Ave neighs/atom = 1185.18 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92575 -13.8107 -13.8107 -0.3897373 0.26984803 -0.40695494 -1.032105 -13.8107 0 92600 -13.810701 -13.810701 0.28953695 0.15938959 0.33316055 0.37606072 -13.810701 0 92700 -13.810701 -13.810701 -0.00040637469 -0.00050953373 0.00026066846 -0.0009702588 -13.810701 0 92800 -13.810701 -13.810701 -3.1100158e-07 -2.5962392e-06 -3.1267954e-06 4.7900299e-06 -13.810701 0 92900 -13.810701 -13.810701 3.03078e-06 9.8281398e-06 1.8243451e-06 -2.5601448e-06 -13.810701 0 92930 -13.810701 -13.810701 1.0529429e-09 -2.1386452e-09 6.0648449e-09 -7.6737107e-10 -13.810701 0 Loop time of 5.45166 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8107000655 -13.8107006922 -13.8107006922 Force two-norm initial, final = 0.00375757 8.34706e-10 Force max component initial, final = 0.00333713 1.68039e-10 Final line search alpha, max atom move = 0.5 8.40194e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3469 | 5.3469 | 5.3469 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028982 | 0.028982 | 0.028982 | 0.0 | 0.53 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.01 Other | | 0.07534 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137433 ave 137433 max 137433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137433 Ave neighs/atom = 1184.77 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92930 -13.810978 -13.810978 -0.43987553 0.30610791 -0.46092292 -1.1648116 -13.810978 0 93000 -13.810978 -13.810978 -0.014570335 -0.0077425882 -0.017394093 -0.018574322 -13.810978 0 93100 -13.810978 -13.810978 -0.00058943882 -0.0020810994 -0.0011090027 0.0014217857 -13.810978 0 93200 -13.810978 -13.810978 0.00018934134 0.00018304256 5.5282508e-05 0.00032969894 -13.810978 0 93300 -13.810978 -13.810978 -6.6164456e-05 7.9717787e-05 -0.00016886118 -0.00010934998 -13.810978 0 93400 -13.810978 -13.810978 -3.0831303e-06 -2.2119234e-06 -4.858857e-06 -2.1786104e-06 -13.810978 0 93500 -13.810978 -13.810978 2.0343789e-07 -8.4231698e-07 5.8715633e-08 1.393915e-06 -13.810978 0 93600 -13.810978 -13.810978 5.6533272e-07 5.7311857e-07 4.8944134e-07 6.3343825e-07 -13.810978 0 93700 -13.810978 -13.810978 -1.9828651e-08 -3.5761905e-08 1.8643816e-10 -2.3910486e-08 -13.810978 0 93800 -13.810978 -13.810978 -1.3482011e-09 3.7351681e-09 -6.0827485e-09 -1.6970228e-09 -13.810978 0 93812 -13.810978 -13.810978 8.7508935e-09 7.6923217e-09 1.1346286e-08 7.2140732e-09 -13.810978 0 Loop time of 13.5858 on 1 procs for 882 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8109776096 -13.8109784086 -13.8109784086 Force two-norm initial, final = 0.00424377 5.01887e-11 Force max component initial, final = 0.00376617 3.66853e-11 Final line search alpha, max atom move = 1 3.66853e-11 Iterations, force evaluations = 882 1759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.326 | 13.326 | 13.326 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071882 | 0.071882 | 0.071882 | 0.0 | 0.53 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.01 Other | | 0.1866 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137433 ave 137433 max 137433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137433 Ave neighs/atom = 1184.77 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93812 -13.811287 -13.811287 -0.49648785 0.33716564 -0.5236483 -1.3029809 -13.811287 0 93900 -13.811288 -13.811288 0.01071797 0.0094099679 0.012539911 0.010204032 -13.811288 0 94000 -13.811288 -13.811288 -0.00016742215 -0.0001240443 -0.00017887403 -0.00019934811 -13.811288 0 94100 -13.811288 -13.811288 3.6846378e-06 2.5742148e-06 3.3795488e-06 5.1001499e-06 -13.811288 0 94167 -13.811288 -13.811288 -1.7546714e-09 7.4863187e-09 -8.7487678e-09 -4.0015651e-09 -13.811288 0 Loop time of 5.44129 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8112867049 -13.8112876983 -13.8112876983 Force two-norm initial, final = 0.00475159 1.99365e-09 Force max component initial, final = 0.00421285 4.9219e-10 Final line search alpha, max atom move = 0.5 2.46095e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3363 | 5.3363 | 5.3363 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02901 | 0.02901 | 0.02901 | 0.0 | 0.53 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.00 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.01 Other | | 0.07548 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137513 ave 137513 max 137513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137513 Ave neighs/atom = 1185.46 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94167 -13.811627 -13.811627 -0.53840984 0.37920372 -0.56908014 -1.4253531 -13.811627 0 94200 -13.811628 -13.811628 0.09741456 0.18411835 0.14839361 -0.040268279 -13.811628 0 94300 -13.811628 -13.811628 0.017296655 0.010747582 0.016384117 0.024758266 -13.811628 0 94400 -13.811628 -13.811628 -0.0011463875 -0.0050864352 -0.0013616262 0.0030088989 -13.811628 0 94500 -13.811628 -13.811628 -0.0012047476 4.4749502e-05 -0.0010674652 -0.0025915272 -13.811628 0 94531 -13.811628 -13.811628 1.7062496e-06 7.1984484e-07 -3.3761838e-07 4.7365224e-06 -13.811628 0 Loop time of 5.61953 on 1 procs for 364 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8116270054 -13.8116282046 -13.8116282046 Force two-norm initial, final = 0.00520228 3.02459e-07 Force max component initial, final = 0.00460843 6.01128e-08 Final line search alpha, max atom move = 0.5 3.00564e-08 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5122 | 5.5122 | 5.5122 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029785 | 0.029785 | 0.029785 | 0.0 | 0.53 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.01 Other | | 0.07707 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137513 ave 137513 max 137513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137513 Ave neighs/atom = 1185.46 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94531 -13.811998 -13.811998 -0.5830864 0.42953246 -0.62753551 -1.5512562 -13.811998 0 94600 -13.811999 -13.811999 0.036196972 -0.056722463 0.035142553 0.13017082 -13.811999 0 94700 -13.812 -13.812 0.011243936 0.048544743 0.014720857 -0.02953379 -13.812 0 94800 -13.812 -13.812 -0.0033146999 -0.0028406088 -0.0020260953 -0.0050773957 -13.812 0 94889 -13.812 -13.812 7.4049436e-07 -1.7088195e-05 -5.8187062e-06 2.5128384e-05 -13.812 0 Loop time of 5.48901 on 1 procs for 358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8119980983 -13.8119995229 -13.8119995229 Force two-norm initial, final = 0.00568445 4.10608e-07 Force max component initial, final = 0.00501542 1.03889e-07 Final line search alpha, max atom move = 0.5 5.19445e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3836 | 5.3836 | 5.3836 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029107 | 0.029107 | 0.029107 | 0.0 | 0.53 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.01 Other | | 0.07585 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137513 ave 137513 max 137513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137513 Ave neighs/atom = 1185.46 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94889 -13.8124 -13.8124 -0.63399575 0.4530306 -0.67718223 -1.6778356 -13.8124 0 94900 -13.812401 -13.812401 0.65601478 0.32874439 0.57122793 1.068072 -13.812401 0 95000 -13.812401 -13.812401 -0.0095924581 0.017543242 -0.00065379444 -0.045666822 -13.812401 0 95100 -13.812401 -13.812401 -0.0020659338 -0.0041366614 -0.0065170478 0.0044559078 -13.812401 0 95200 -13.812401 -13.812401 0.0022704487 0.0020772052 0.0029572834 0.0017768576 -13.812401 0 95262 -13.812401 -13.812401 0.00016585663 -6.8040309e-05 0.00011899327 0.00044661695 -13.812401 0 Loop time of 5.76122 on 1 procs for 373 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.812399611 -13.8124012755 -13.8124012755 Force two-norm initial, final = 0.00613729 1.68071e-06 Force max component initial, final = 0.00542456 1.44395e-06 Final line search alpha, max atom move = 1 1.44395e-06 Iterations, force evaluations = 373 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6492 | 5.6492 | 5.6492 | 0.0 | 98.06 Neigh | 0.0036647 | 0.0036647 | 0.0036647 | 0.0 | 0.06 Comm | 0.030098 | 0.030098 | 0.030098 | 0.0 | 0.52 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.01 Other | | 0.07774 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137497 ave 137497 max 137497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137497 Ave neighs/atom = 1185.32 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95262 -13.812831 -13.812831 -0.68023876 0.49037115 -0.73110146 -1.799986 -13.812831 0 95300 -13.812833 -13.812833 -0.11314187 0.059664679 -0.041887098 -0.35720319 -13.812833 0 95400 -13.812833 -13.812833 0.0033267078 -0.012767117 -0.0064609703 0.02920821 -13.812833 0 95500 -13.812833 -13.812833 0.0002262479 0.00089235465 0.0016014184 -0.0018150293 -13.812833 0 95600 -13.812833 -13.812833 -0.0010006931 -0.001303432 -0.0021473231 0.00044867577 -13.812833 0 95620 -13.812833 -13.812833 1.0085608e-06 3.3078141e-05 2.047446e-05 -5.0526919e-05 -13.812833 0 Loop time of 5.45719 on 1 procs for 358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8128309364 -13.8128328556 -13.8128328556 Force two-norm initial, final = 0.00659287 5.3349e-07 Force max component initial, final = 0.00581937 1.63354e-07 Final line search alpha, max atom move = 0.5 8.16772e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3494 | 5.3494 | 5.3494 | 0.0 | 98.03 Neigh | 0.0035532 | 0.0035532 | 0.0035532 | 0.0 | 0.07 Comm | 0.02895 | 0.02895 | 0.02895 | 0.0 | 0.53 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.01 Other | | 0.07474 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137481 ave 137481 max 137481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137481 Ave neighs/atom = 1185.18 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95620 -13.813292 -13.813292 -0.71877816 0.54640824 -0.78450107 -1.9182416 -13.813292 0 95700 -13.813294 -13.813294 0.020624748 -0.01123718 0.0025947392 0.070516684 -13.813294 0 95800 -13.813294 -13.813294 9.446002e-05 0.0065175797 0.00026874181 -0.0065029415 -13.813294 0 95900 -13.813294 -13.813294 -0.00020387471 -0.00052534648 -0.00018560614 9.9328492e-05 -13.813294 0 95985 -13.813294 -13.813294 1.3198189e-05 3.6297786e-05 1.4849175e-05 -1.1552393e-05 -13.813294 0 Loop time of 5.59244 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8132915333 -13.8132937177 -13.8132937177 Force two-norm initial, final = 0.0070513 1.64906e-07 Force max component initial, final = 0.00620155 1.17345e-07 Final line search alpha, max atom move = 0.5 5.86723e-08 Iterations, force evaluations = 365 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4826 | 5.4826 | 5.4826 | 0.0 | 98.04 Neigh | 0.0036628 | 0.0036628 | 0.0036628 | 0.0 | 0.07 Comm | 0.029237 | 0.029237 | 0.029237 | 0.0 | 0.52 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.01 Other | | 0.07649 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137481 ave 137481 max 137481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137481 Ave neighs/atom = 1185.18 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95985 -13.813781 -13.813781 -0.77003147 0.56606258 -0.83924721 -2.0369098 -13.813781 0 96000 -13.813783 -13.813783 0.084262602 0.11391472 0.11747243 0.021400651 -13.813783 0 96100 -13.813783 -13.813783 0.023269326 0.031338568 0.040529716 -0.0020603063 -13.813783 0 96200 -13.813783 -13.813783 0.0021577549 0.0077206704 0.0020731309 -0.0033205368 -13.813783 0 96300 -13.813783 -13.813783 0.00022406985 0.0039818584 -0.0003124168 -0.0029972321 -13.813783 0 96400 -13.813783 -13.813783 5.6063949e-05 6.3441803e-05 2.3875697e-06 0.00010236247 -13.813783 0 96500 -13.813783 -13.813783 2.1541227e-06 8.8353889e-06 -1.2324766e-06 -1.1405443e-06 -13.813783 0 96510 -13.813783 -13.813783 2.2391043e-06 8.5062916e-06 -2.8532706e-06 1.0642921e-06 -13.813783 0 Loop time of 7.98284 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 = -13.8137807704 -13.8137832366 -13.8137832366 Force two-norm initial, final = 0.00748327 2.9262e-08 Force max component initial, final = 0.00658505 2.74987e-08 Final line search alpha, max atom move = 1 2.74987e-08 Iterations, force evaluations = 525 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8267 | 7.8267 | 7.8267 | 0.0 | 98.04 Neigh | 0.0036459 | 0.0036459 | 0.0036459 | 0.0 | 0.05 Comm | 0.042167 | 0.042167 | 0.042167 | 0.0 | 0.53 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.00 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.01 Other | | 0.1096 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137449 ave 137449 max 137449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137449 Ave neighs/atom = 1184.91 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96510 -13.814298 -13.814298 -0.81300221 0.60438824 -0.8932268 -2.1501681 -13.814298 0 96600 -13.814301 -13.814301 -0.010845103 0.010394111 0.013597576 -0.056526996 -13.814301 0 96700 -13.814301 -13.814301 -0.014699103 -0.021332223 -0.016739214 -0.0060258711 -13.814301 0 96800 -13.814301 -13.814301 0.0014280528 -0.002875503 0.0028076297 0.0043520317 -13.814301 0 96900 -13.814301 -13.814301 -0.0012964619 -0.0032720472 0.0014961166 -0.0021134549 -13.814301 0 97000 -13.814301 -13.814301 -0.0012776766 -0.0010661296 -0.0015794329 -0.0011874674 -13.814301 0 97100 -13.814301 -13.814301 -0.00020279843 -0.00036063285 -0.00048653606 0.00023877362 -13.814301 0 97200 -13.814301 -13.814301 1.3099507e-05 1.7647579e-05 -4.0390403e-06 2.5689982e-05 -13.814301 0 97216 -13.814301 -13.814301 1.2326737e-09 3.0738301e-08 -8.6726016e-09 -1.8367679e-08 -13.814301 0 Loop time of 10.8644 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8142978995 -13.8143006523 -13.8143006523 Force two-norm initial, final = 0.00791342 1.75025e-08 Force max component initial, final = 0.00695103 3.61846e-09 Final line search alpha, max atom move = 0.5 1.80923e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.654 | 10.654 | 10.654 | 0.0 | 98.07 Neigh | 0.003617 | 0.003617 | 0.003617 | 0.0 | 0.03 Comm | 0.057684 | 0.057684 | 0.057684 | 0.0 | 0.53 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.01 Other | | 0.1479 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137465 ave 137465 max 137465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137465 Ave neighs/atom = 1185.04 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97216 -13.814842 -13.814842 -0.84755375 0.65944805 -0.94692874 -2.2551806 -13.814842 0 97300 -13.814845 -13.814845 0.012063089 0.02278872 -0.024929193 0.038329739 -13.814845 0 97400 -13.814845 -13.814845 -0.044030998 -0.067501315 0.016237986 -0.080829666 -13.814845 0 97500 -13.814845 -13.814845 0.005007628 0.0041341336 0.004896918 0.0059918324 -13.814845 0 97588 -13.814845 -13.814845 -1.0655359e-06 3.3348727e-07 4.7325187e-06 -8.2626136e-06 -13.814845 0 Loop time of 5.70891 on 1 procs for 372 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8148421284 -13.8148451703 -13.8148451703 Force two-norm initial, final = 0.00833307 5.09476e-07 Force max component initial, final = 0.00729032 9.10444e-08 Final line search alpha, max atom move = 0.5 4.55222e-08 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5951 | 5.5951 | 5.5951 | 0.0 | 98.01 Neigh | 0.0042551 | 0.0042551 | 0.0042551 | 0.0 | 0.07 Comm | 0.030521 | 0.030521 | 0.030521 | 0.0 | 0.53 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.01 Other | | 0.07852 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137481 ave 137481 max 137481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137481 Ave neighs/atom = 1185.18 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97588 -13.815413 -13.815413 -0.89113026 0.68346568 -1.0001519 -2.3567046 -13.815413 0 97600 -13.815415 -13.815415 0.17185693 0.88744756 0.060697506 -0.43257428 -13.815415 0 97700 -13.815416 -13.815416 0.081564908 0.12787941 0.13910247 -0.022287152 -13.815416 0 97800 -13.815416 -13.815416 0.0010223086 -0.0006989491 0.0012421983 0.0025236765 -13.815416 0 97900 -13.815416 -13.815416 -8.6311106e-05 -7.942255e-06 -0.00013569846 -0.0001152926 -13.815416 0 98000 -13.815416 -13.815416 -9.1174603e-07 -8.2529958e-06 1.8350445e-06 3.6827132e-06 -13.815416 0 98100 -13.815416 -13.815416 1.465534e-06 1.9085471e-06 2.4495028e-06 3.8552053e-08 -13.815416 0 98200 -13.815416 -13.815416 1.2515505e-07 1.3231873e-07 1.0571552e-07 1.3743091e-07 -13.815416 0 98299 -13.815416 -13.815416 -5.5208389e-10 3.2292031e-10 -2.9546428e-09 9.7547078e-10 -13.815416 0 Loop time of 10.7919 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.815412632 -13.8154159686 -13.8154159686 Force two-norm initial, final = 0.00871665 8.23739e-11 Force max component initial, final = 0.00761831 1.84727e-11 Final line search alpha, max atom move = 0.5 9.23633e-12 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.583 | 10.583 | 10.583 | 0.0 | 98.06 Neigh | 0.0035601 | 0.0035601 | 0.0035601 | 0.0 | 0.03 Comm | 0.056959 | 0.056959 | 0.056959 | 0.0 | 0.53 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.01 Other | | 0.1478 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137433 ave 137433 max 137433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137433 Ave neighs/atom = 1184.77 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98299 -13.816008 -13.816008 -0.93297315 0.72158865 -1.0545225 -2.4659856 -13.816008 0 98300 -13.816009 -13.816009 0.4260234 0.91568359 0.25869534 0.10369126 -13.816009 0 98400 -13.816012 -13.816012 -0.099217584 -0.17758669 -0.049768062 -0.070298 -13.816012 0 98500 -13.816012 -13.816012 -0.00084686809 -0.00013895708 -0.0021953817 -0.00020626551 -13.816012 0 98600 -13.816012 -13.816012 -8.6760178e-07 -8.1427768e-05 4.9559418e-05 2.9265545e-05 -13.816012 0 98700 -13.816012 -13.816012 -1.4424711e-06 -1.7049752e-06 -1.6372162e-06 -9.8522204e-07 -13.816012 0 98800 -13.816012 -13.816012 1.3689617e-08 -2.8807439e-08 -4.6119288e-09 7.4488219e-08 -13.816012 0 98900 -13.816012 -13.816012 1.5184176e-09 1.7127552e-09 9.852326e-10 1.8572651e-09 -13.816012 0 98944 -13.816012 -13.816012 -4.7918058e-10 -5.0282069e-10 -5.7427744e-10 -3.604436e-10 -13.816012 0 Loop time of 9.81752 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 = -13.8160083679 -13.8160120084 -13.8160120084 Force two-norm initial, final = 0.00913476 3.37908e-12 Force max component initial, final = 0.00797135 1.85632e-12 Final line search alpha, max atom move = 1 1.85632e-12 Iterations, force evaluations = 645 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6269 | 9.6269 | 9.6269 | 0.0 | 98.06 Neigh | 0.0036018 | 0.0036018 | 0.0036018 | 0.0 | 0.04 Comm | 0.051563 | 0.051563 | 0.051563 | 0.0 | 0.53 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.01 Other | | 0.1345 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137433 ave 137433 max 137433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137433 Ave neighs/atom = 1184.77 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98944 -13.816628 -13.816628 -0.96942955 0.76153501 -1.1079715 -2.5618521 -13.816628 0 99000 -13.816632 -13.816632 0.01033112 0.016603882 0.011751037 0.0026384399 -13.816632 0 99100 -13.816632 -13.816632 -0.005847171 -0.0052951746 -0.0095305802 -0.0027157582 -13.816632 0 99200 -13.816632 -13.816632 0.0030714595 0.0010346951 0.004313791 0.0038658924 -13.816632 0 99297 -13.816632 -13.816632 4.2856219e-06 -5.2872983e-05 7.17873e-05 -6.0574515e-06 -13.816632 0 Loop time of 5.4189 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8166282081 -13.8166321452 -13.8166321452 Force two-norm initial, final = 0.00951487 3.93834e-07 Force max component initial, final = 0.008281 2.32042e-07 Final line search alpha, max atom move = 0.5 1.16021e-07 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3128 | 5.3128 | 5.3128 | 0.0 | 98.04 Neigh | 0.003613 | 0.003613 | 0.003613 | 0.0 | 0.07 Comm | 0.028499 | 0.028499 | 0.028499 | 0.0 | 0.53 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.01 Other | | 0.07356 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137537 ave 137537 max 137537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137537 Ave neighs/atom = 1185.66 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99297 -13.817271 -13.817271 -1.0108781 0.78293817 -1.162768 -2.6528046 -13.817271 0 99300 -13.817271 -13.817271 0.4644061 -0.54748867 1.0429581 0.89774885 -13.817271 0 99400 -13.817275 -13.817275 -0.038950246 -0.0012019623 -0.030246114 -0.085402663 -13.817275 0 99500 -13.817275 -13.817275 -9.838216e-05 -0.00031428506 9.0710634e-05 -7.157205e-05 -13.817275 0 99600 -13.817275 -13.817275 -1.9017998e-05 -8.7787994e-05 -4.8358474e-05 7.9092476e-05 -13.817275 0 99652 -13.817275 -13.817275 -1.1840413e-09 -8.5383924e-07 -4.8040183e-07 1.3306889e-06 -13.817275 0 Loop time of 5.43672 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8172709588 -13.8172751895 -13.8172751895 Force two-norm initial, final = 0.00986694 4.28889e-08 Force max component initial, final = 0.00857473 8.65208e-09 Final line search alpha, max atom move = 0.5 4.32604e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3298 | 5.3298 | 5.3298 | 0.0 | 98.03 Neigh | 0.0035899 | 0.0035899 | 0.0035899 | 0.0 | 0.07 Comm | 0.028495 | 0.028495 | 0.028495 | 0.0 | 0.52 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.01 Other | | 0.07442 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137537 ave 137537 max 137537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137537 Ave neighs/atom = 1185.66 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99652 -13.817935 -13.817935 -1.0360698 0.84267503 -1.2140982 -2.7367861 -13.817935 0 99700 -13.81794 -13.81794 -0.0086616515 -0.066232044 -0.052600856 0.092847946 -13.81794 0 99800 -13.81794 -13.81794 -0.00034931722 -0.0005403714 -0.00042942487 -7.8155399e-05 -13.81794 0 99900 -13.81794 -13.81794 -8.467039e-06 -2.490348e-05 -8.7394679e-06 8.2418311e-06 -13.81794 0 100000 -13.81794 -13.81794 -1.8503249e-06 6.8243244e-07 2.0103308e-06 -8.2437379e-06 -13.81794 0 100100 -13.81794 -13.81794 -7.3505913e-08 2.194342e-08 -8.6188785e-08 -1.5627237e-07 -13.81794 0 100200 -13.81794 -13.81794 1.3475208e-10 9.0212592e-10 4.9513559e-10 -9.9300527e-10 -13.81794 0 100213 -13.81794 -13.81794 5.9790454e-10 4.5582503e-09 4.5606019e-09 -7.3251386e-09 -13.81794 0 Loop time of 8.52411 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 = -13.8179352776 -13.8179397903 -13.8179397903 Force two-norm initial, final = 0.0102268 3.15735e-11 Force max component initial, final = 0.00884591 2.36766e-11 Final line search alpha, max atom move = 1 2.36766e-11 Iterations, force evaluations = 561 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.358 | 8.358 | 8.358 | 0.0 | 98.05 Neigh | 0.0036151 | 0.0036151 | 0.0036151 | 0.0 | 0.04 Comm | 0.044992 | 0.044992 | 0.044992 | 0.0 | 0.53 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.00 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.01 Other | | 0.1168 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137521 ave 137521 max 137521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137521 Ave neighs/atom = 1185.53 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100213 -13.81862 -13.81862 -1.0658103 0.88400762 -1.2666262 -2.8148124 -13.81862 0 100300 -13.818624 -13.818624 0.025671519 0.015581201 0.03558282 0.025850536 -13.818624 0 100400 -13.818624 -13.818624 0.00087433195 0.0011038313 0.00050650831 0.0010126562 -13.818624 0 100500 -13.818624 -13.818624 0.00014030587 9.958007e-05 0.00028980118 3.1536352e-05 -13.818624 0 100600 -13.818624 -13.818624 -3.4886879e-06 -3.8434946e-07 -4.9315734e-06 -5.1501408e-06 -13.818624 0 100700 -13.818624 -13.818624 -7.705976e-07 -6.7418419e-07 -2.8449657e-06 1.2073571e-06 -13.818624 0 100800 -13.818624 -13.818624 -1.1958699e-09 3.7037208e-09 2.1514493e-09 -9.4427799e-09 -13.818624 0 100900 -13.818624 -13.818624 -1.2044732e-09 -4.2332122e-10 -7.641212e-10 -2.4259772e-09 -13.818624 0 100919 -13.818624 -13.818624 2.1310454e-10 1.6865336e-10 2.1314994e-10 2.575103e-10 -13.818624 0 Loop time of 10.7388 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8186196345 -13.8186244193 -13.8186244193 Force two-norm initial, final = 0.0105557 1.62446e-12 Force max component initial, final = 0.00909781 8.3231e-13 Final line search alpha, max atom move = 1 8.3231e-13 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.53 | 10.53 | 10.53 | 0.0 | 98.06 Neigh | 0.0036738 | 0.0036738 | 0.0036738 | 0.0 | 0.03 Comm | 0.057048 | 0.057048 | 0.057048 | 0.0 | 0.53 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.01 Other | | 0.1471 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137609 ave 137609 max 137609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137609 Ave neighs/atom = 1186.28 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100919 -13.819322 -13.819322 -1.0928887 0.92582594 -1.3186998 -2.8857922 -13.819322 0 101000 -13.819327 -13.819327 0.021405334 -0.0066718801 -0.11198089 0.18286877 -13.819327 0 101100 -13.819327 -13.819327 2.3903417e-05 0.0005425928 -0.00018604551 -0.00028483704 -13.819327 0 101200 -13.819327 -13.819327 -4.1900414e-06 -4.5056331e-06 -2.0117039e-06 -6.0527872e-06 -13.819327 0 101273 -13.819327 -13.819327 -6.4102496e-09 -7.5004569e-08 2.8948051e-08 2.682577e-08 -13.819327 0 Loop time of 5.44419 on 1 procs for 354 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8193223924 -13.8193274337 -13.8193274337 Force two-norm initial, final = 0.0108645 3.6394e-10 Force max component initial, final = 0.00932692 2.42403e-10 Final line search alpha, max atom move = 0.5 1.21202e-10 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3337 | 5.3337 | 5.3337 | 0.0 | 97.97 Neigh | 0.0072734 | 0.0072734 | 0.0072734 | 0.0 | 0.13 Comm | 0.028777 | 0.028777 | 0.028777 | 0.0 | 0.53 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.01 Other | | 0.07403 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137673 ave 137673 max 137673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137673 Ave neighs/atom = 1186.84 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101273 -13.820042 -13.820042 -1.1170681 0.96813752 -1.3702276 -2.9491141 -13.820042 0 101300 -13.820047 -13.820047 0.16178396 -0.12704721 0.36855967 0.24383943 -13.820047 0 101400 -13.820047 -13.820047 -0.0018958739 0.0017101902 -0.0064281149 -0.00096969714 -13.820047 0 101500 -13.820047 -13.820047 0.0012251537 0.0036420827 -0.0018080267 0.0018414051 -13.820047 0 101600 -13.820047 -13.820047 -0.0007549087 0.00017464688 -0.0016686388 -0.0007707342 -13.820047 0 101700 -13.820047 -13.820047 -2.1384147e-07 1.1613816e-06 1.6651394e-07 -1.9694199e-06 -13.820047 0 101800 -13.820047 -13.820047 -1.154484e-08 -1.5456737e-08 -1.4514946e-08 -4.6628364e-09 -13.820047 0 101882 -13.820047 -13.820047 -9.8957244e-12 -9.0752019e-11 1.2137155e-10 -6.03067e-11 -13.820047 0 Loop time of 9.25992 on 1 procs for 609 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8200417506 -13.8200470292 -13.8200470292 Force two-norm initial, final = 0.0111515 8.53388e-13 Force max component initial, final = 0.00953125 3.92252e-13 Final line search alpha, max atom move = 0.5 1.96126e-13 Iterations, force evaluations = 609 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0761 | 9.0761 | 9.0761 | 0.0 | 98.01 Neigh | 0.0072291 | 0.0072291 | 0.0072291 | 0.0 | 0.08 Comm | 0.048852 | 0.048852 | 0.048852 | 0.0 | 0.53 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.01 Other | | 0.127 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137673 ave 137673 max 137673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137673 Ave neighs/atom = 1186.84 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101882 -13.820776 -13.820776 -1.1205533 1.0414651 -1.4205551 -2.9825699 -13.820776 0 101900 -13.820781 -13.820781 0.1323595 -0.13174198 0.21615669 0.31266379 -13.820781 0 102000 -13.820781 -13.820781 0.0014630653 0.00076323516 0.004535051 -0.00090909038 -13.820781 0 102100 -13.820781 -13.820781 -8.2705265e-07 -9.8964295e-07 1.0193453e-06 -2.5108603e-06 -13.820781 0 102200 -13.820781 -13.820781 -3.828161e-08 -4.1774825e-08 -2.8927458e-07 2.1620457e-07 -13.820781 0 102264 -13.820781 -13.820781 -9.0259162e-11 2.6827182e-10 -1.7095665e-11 -5.2195364e-10 -13.820781 0 Loop time of 5.81002 on 1 procs for 382 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8207757465 -13.8207812326 -13.8207812326 Force two-norm initial, final = 0.0113837 1.1081e-11 Force max component initial, final = 0.00963904 2.53265e-12 Final line search alpha, max atom move = 0.5 1.26632e-12 Iterations, force evaluations = 382 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6916 | 5.6916 | 5.6916 | 0.0 | 97.96 Neigh | 0.0073059 | 0.0073059 | 0.0073059 | 0.0 | 0.13 Comm | 0.031 | 0.031 | 0.031 | 0.0 | 0.53 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.00 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.01 Other | | 0.07964 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137673 ave 137673 max 137673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137673 Ave neighs/atom = 1186.84 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102264 -13.821522 -13.821522 -1.1347665 1.0928986 -1.4706816 -3.0265166 -13.821522 0 102300 -13.821528 -13.821528 -0.0071012762 -0.0065085641 -0.015786201 0.00099093648 -13.821528 0 102400 -13.821528 -13.821528 -0.0039624077 -0.0011252456 -0.0045456055 -0.006216372 -13.821528 0 102500 -13.821528 -13.821528 0.015958607 0.035480908 0.016089686 -0.0036947719 -13.821528 0 102577 -13.821528 -13.821528 0.00052513163 0.00037597766 0.0010545625 0.00014485474 -13.821528 0 Loop time of 4.77619 on 1 procs for 313 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8215223884 -13.8215280458 -13.8215280458 Force two-norm initial, final = 0.0116249 4.54164e-06 Force max component initial, final = 0.00978072 3.40793e-06 Final line search alpha, max atom move = 1 3.40793e-06 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6778 | 4.6778 | 4.6778 | 0.0 | 97.94 Neigh | 0.0072289 | 0.0072289 | 0.0072289 | 0.0 | 0.15 Comm | 0.025425 | 0.025425 | 0.025425 | 0.0 | 0.53 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.00 Modify | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.01 Other | | 0.0653 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137705 ave 137705 max 137705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137705 Ave neighs/atom = 1187.11 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102577 -13.822279 -13.822279 -1.1691943 1.0981828 -1.519373 -3.0863927 -13.822279 0 102600 -13.822284 -13.822284 -0.031484489 -0.067335003 0.18904941 -0.21616788 -13.822284 0 102700 -13.822285 -13.822285 0.0086133329 0.024115744 -0.019071321 0.020795575 -13.822285 0 102800 -13.822285 -13.822285 0.0010114081 0.001289154 0.0019107785 -0.00016570825 -13.822285 0 102900 -13.822285 -13.822285 7.6462368e-06 -4.5985227e-06 -6.3056273e-06 3.384286e-05 -13.822285 0 102932 -13.822285 -13.822285 -3.1098409e-09 8.2431558e-08 1.3154523e-08 -1.049156e-07 -13.822285 0 Loop time of 5.46536 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.822279126 -13.8222849494 -13.8222849494 Force two-norm initial, final = 0.0118622 1.34058e-08 Force max component initial, final = 0.00997387 2.56436e-09 Final line search alpha, max atom move = 0.5 1.28218e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3544 | 5.3544 | 5.3544 | 0.0 | 97.97 Neigh | 0.007179 | 0.007179 | 0.007179 | 0.0 | 0.13 Comm | 0.029029 | 0.029029 | 0.029029 | 0.0 | 0.53 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.01 Other | | 0.07433 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137705 ave 137705 max 137705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137705 Ave neighs/atom = 1187.11 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102932 -13.823043 -13.823043 -1.1796096 1.1420452 -1.5686069 -3.112267 -13.823043 0 103000 -13.823049 -13.823049 0.024940671 0.022334038 0.023161435 0.029326542 -13.823049 0 103100 -13.823049 -13.823049 -0.00028288963 -0.0015103935 -0.001137073 0.0017987976 -13.823049 0 103200 -13.823049 -13.823049 -3.470745e-05 -1.6499809e-05 -2.8323647e-05 -5.9298893e-05 -13.823049 0 103300 -13.823049 -13.823049 3.0547894e-07 7.5948077e-07 1.1344268e-07 4.3513366e-08 -13.823049 0 103301 -13.823049 -13.823049 3.0547894e-07 7.5948077e-07 1.1344268e-07 4.3513366e-08 -13.823049 0 Loop time of 5.63068 on 1 procs for 369 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8230434158 -13.823049386 -13.823049386 Force two-norm initial, final = 0.0120448 2.6112e-08 Force max component initial, final = 0.0100571 6.53629e-09 Final line search alpha, max atom move = 0.5 3.26815e-09 Iterations, force evaluations = 369 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5159 | 5.5159 | 5.5159 | 0.0 | 97.96 Neigh | 0.0071383 | 0.0071383 | 0.0071383 | 0.0 | 0.13 Comm | 0.029979 | 0.029979 | 0.029979 | 0.0 | 0.53 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.01 Other | | 0.07715 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137705 ave 137705 max 137705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137705 Ave neighs/atom = 1187.11 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using '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) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103301 -13.823813 -13.823813 -1.18531 1.186858 -1.6157652 -3.1270229 -13.823813 0 103400 -13.823819 -13.823819 -0.00589876 -0.0067441704 -0.0091148837 -0.001837226 -13.823819 0 103500 -13.823819 -13.823819 -0.00015529834 7.1983045e-05 -0.00036511761 -0.00017276045 -13.823819 0 103600 -13.823819 -13.823819 -3.4834605e-06 -3.9716116e-06 1.648252e-06 -8.1270219e-06 -13.823819 0 103656 -13.823819 -13.823819 1.0953595e-09 -1.6007954e-09 -2.3770172e-08 2.8657045e-08 -13.823819 0 Loop time of 5.41478 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8238126063 -13.8238186295 -13.8238186295 Force two-norm initial, final = 0.0121959 8.63173e-09 Force max component initial, final = 0.0101044 1.88057e-09 Final line search alpha, max atom move = 0.5 9.40286e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3032 | 5.3032 | 5.3032 | 0.0 | 97.94 Neigh | 0.0081849 | 0.0081849 | 0.0081849 | 0.0 | 0.15 Comm | 0.028862 | 0.028862 | 0.028862 | 0.0 | 0.53 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.01 Other | | 0.07406 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137721 ave 137721 max 137721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137721 Ave neighs/atom = 1187.25 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103656 -13.824584 -13.824584 -1.1932963 1.2174503 -1.6660486 -3.1312906 -13.824584 0 103700 -13.824589 -13.824589 -0.039779328 -0.044896491 0.021326726 -0.095768218 -13.824589 0 103800 -13.82459 -13.82459 0.00044814981 -0.0010670743 0.002882931 -0.00047140721 -13.82459 0 103900 -13.82459 -13.82459 7.7695311e-05 -0.00038434984 0.00072550073 -0.00010806496 -13.82459 0 104000 -13.82459 -13.82459 5.6338771e-06 -7.1661543e-05 0.00011171879 -2.3155616e-05 -13.82459 0 104032 -13.82459 -13.82459 -1.2586525e-07 1.6769737e-08 -1.568094e-07 -2.3755609e-07 -13.82459 0 Loop time of 5.71054 on 1 procs for 376 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8245835638 -13.82458962 -13.82458962 Force two-norm initial, final = 0.0123093 4.91364e-09 Force max component initial, final = 0.0101178 9.6714e-10 Final line search alpha, max atom move = 0.5 4.8357e-10 Iterations, force evaluations = 376 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5946 | 5.5946 | 5.5946 | 0.0 | 97.97 Neigh | 0.0070801 | 0.0070801 | 0.0070801 | 0.0 | 0.12 Comm | 0.03029 | 0.03029 | 0.03029 | 0.0 | 0.53 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.00 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.01 Other | | 0.0781 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137705 ave 137705 max 137705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137705 Ave neighs/atom = 1187.11 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104032 -13.825353 -13.825353 -1.1787511 1.2868679 -1.7055828 -3.1175383 -13.825353 0 104100 -13.825359 -13.825359 0.0028417841 0.066615441 -7.4098226e-05 -0.058015991 -13.825359 0 104200 -13.825359 -13.825359 0.037215849 -0.029240456 0.0096319072 0.13125609 -13.825359 0 104300 -13.825359 -13.825359 -0.037135488 -0.086508019 -0.0091094357 -0.01578901 -13.825359 0 104400 -13.825359 -13.825359 0.0041218763 -0.0061950864 0.016099448 0.0024612677 -13.825359 0 104500 -13.825359 -13.825359 0.00021901583 -0.00017877184 0.00029517718 0.00054064216 -13.825359 0 104600 -13.825359 -13.825359 3.6768014e-05 3.9821954e-05 3.5002473e-05 3.5479617e-05 -13.825359 0 104700 -13.825359 -13.825359 5.1257874e-06 1.1439087e-05 -1.157594e-06 5.0958695e-06 -13.825359 0 104738 -13.825359 -13.825359 -8.6080591e-09 -8.3675729e-09 -1.0328334e-08 -7.1282701e-09 -13.825359 0 Loop time of 10.8438 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8253530651 -13.8253590986 -13.8253590986 Force two-norm initial, final = 0.0124013 1.44752e-09 Force max component initial, final = 0.010073 2.81964e-10 Final line search alpha, max atom move = 0.5 1.40982e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.632 | 10.632 | 10.632 | 0.0 | 98.04 Neigh | 0.007252 | 0.007252 | 0.007252 | 0.0 | 0.07 Comm | 0.056992 | 0.056992 | 0.056992 | 0.0 | 0.53 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.01 Other | | 0.147 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14039 ave 14039 max 14039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137705 ave 137705 max 137705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137705 Ave neighs/atom = 1187.11 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104738 -13.826118 -13.826118 -1.172894 1.323068 -1.7479562 -3.093794 -13.826118 0 104800 -13.826123 -13.826123 0.02309672 0.00085682721 0.13815615 -0.069722821 -13.826123 0 104900 -13.826123 -13.826123 0.030019686 -0.099209617 0.11522502 0.074043658 -13.826123 0 105000 -13.826123 -13.826123 0.0034497462 -0.00020728351 0.015800725 -0.0052442033 -13.826123 0 105100 -13.826124 -13.826124 0.0053903043 0.010434225 0.0004636741 0.0052730137 -13.826124 0 105200 -13.826124 -13.826124 0.00021319413 0.00056428689 0.00037966214 -0.00030436665 -13.826124 0 105300 -13.826124 -13.826124 2.2196749e-08 -6.4562387e-07 -1.9070848e-09 7.141212e-07 -13.826124 0 105315 -13.826124 -13.826124 -2.4733437e-07 -3.3511656e-06 1.4844404e-06 1.1247221e-06 -13.826124 0 Loop time of 8.78767 on 1 procs for 577 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8261175738 -13.8261235373 -13.8261235373 Force two-norm initial, final = 0.0124376 1.24195e-08 Force max component initial, final = 0.00999597 1.08268e-08 Final line search alpha, max atom move = 1 1.08268e-08 Iterations, force evaluations = 577 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6114 | 8.6114 | 8.6114 | 0.0 | 97.99 Neigh | 0.0073204 | 0.0073204 | 0.0073204 | 0.0 | 0.08 Comm | 0.046936 | 0.046936 | 0.046936 | 0.0 | 0.53 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.01 Other | | 0.1213 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137705 ave 137705 max 137705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137705 Ave neighs/atom = 1187.11 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105315 -13.826873 -13.826873 -1.157832 1.3690577 -1.7883788 -3.0541747 -13.826873 0 105400 -13.826879 -13.826879 -0.0025757393 -0.05970646 0.078547488 -0.026568246 -13.826879 0 105500 -13.826879 -13.826879 0.014211096 -0.029213682 0.0068787801 0.064968191 -13.826879 0 105600 -13.826879 -13.826879 0.018180726 0.052427772 0.0047880513 -0.0026736467 -13.826879 0 105700 -13.826879 -13.826879 -0.0022068319 0.010351428 -0.011379502 -0.0055924225 -13.826879 0 105800 -13.826879 -13.826879 -1.8835963e-05 -2.8704852e-05 0.00019307642 -0.00022087946 -13.826879 0 105900 -13.826879 -13.826879 1.1293172e-06 -5.70587e-07 1.3043934e-05 -9.0853953e-06 -13.826879 0 106000 -13.826879 -13.826879 2.686157e-07 1.3523907e-06 -5.3210761e-07 -1.4436018e-08 -13.826879 0 106024 -13.826879 -13.826879 -6.0021314e-10 1.5351388e-07 -1.5876507e-07 3.4505486e-09 -13.826879 0 Loop time of 10.8372 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8268733306 -13.8268791683 -13.8268791683 Force two-norm initial, final = 0.0124426 9.86939e-10 Force max component initial, final = 0.00986761 5.12941e-10 Final line search alpha, max atom move = 0.5 2.56471e-10 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.622 | 10.622 | 10.622 | 0.0 | 98.02 Neigh | 0.0070755 | 0.0070755 | 0.0070755 | 0.0 | 0.07 Comm | 0.057917 | 0.057917 | 0.057917 | 0.0 | 0.53 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.01 Other | | 0.149 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137705 ave 137705 max 137705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137705 Ave neighs/atom = 1187.11 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106024 -13.827616 -13.827616 -1.1367246 1.4151917 -1.8266222 -2.9987434 -13.827616 0 106100 -13.827622 -13.827622 0.028573546 0.025980051 0.017259051 0.042481535 -13.827622 0 106200 -13.827622 -13.827622 0.00043354906 0.00079198696 0.0010732305 -0.00056457026 -13.827622 0 106248 -13.827622 -13.827622 0.0029416798 0.0037524997 0.0029185322 0.0021540074 -13.827622 0 Loop time of 3.42331 on 1 procs for 224 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8276163296 -13.8276219856 -13.8276219856 Force two-norm initial, final = 0.0124072 1.70016e-05 Force max component initial, final = 0.00968818 1.21225e-05 Final line search alpha, max atom move = 1 1.21225e-05 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3503 | 3.3503 | 3.3503 | 0.0 | 97.87 Neigh | 0.0072372 | 0.0072372 | 0.0072372 | 0.0 | 0.21 Comm | 0.018396 | 0.018396 | 0.018396 | 0.0 | 0.54 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.00 Modify | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Other | | 0.04714 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137705 ave 137705 max 137705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137705 Ave neighs/atom = 1187.11 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106248 -13.828342 -13.828342 -1.1133399 1.463436 -1.8745384 -2.9289172 -13.828342 0 106300 -13.828347 -13.828347 0.1279462 0.1385728 0.10852822 0.13673757 -13.828347 0 106400 -13.828348 -13.828348 0.085808899 0.13975829 0.15889084 -0.041222433 -13.828348 0 106500 -13.828348 -13.828348 -0.032197977 -0.026682963 -0.0097887593 -0.060122209 -13.828348 0 106600 -13.828348 -13.828348 -0.0024142251 -0.0040696613 -0.0065403023 0.0033672882 -13.828348 0 106700 -13.828348 -13.828348 9.2738672e-05 -0.00031243102 -0.00025251348 0.00084316052 -13.828348 0 106800 -13.828348 -13.828348 -4.2659469e-08 -1.2972215e-05 -1.1550256e-05 2.4394493e-05 -13.828348 0 106900 -13.828348 -13.828348 -1.1197469e-05 -4.4859751e-05 -3.9443532e-05 5.0710876e-05 -13.828348 0 106954 -13.828348 -13.828348 1.3277413e-09 8.2887252e-07 -8.2529753e-07 4.0823509e-10 -13.828348 0 Loop time of 10.8694 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8283423663 -13.8283478072 -13.8283478072 Force two-norm initial, final = 0.0123577 2.0285e-08 Force max component initial, final = 0.00946226 4.66759e-09 Final line search alpha, max atom move = 0.5 2.33379e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.655 | 10.655 | 10.655 | 0.0 | 98.03 Neigh | 0.0075462 | 0.0075462 | 0.0075462 | 0.0 | 0.07 Comm | 0.057178 | 0.057178 | 0.057178 | 0.0 | 0.53 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.01 Other | | 0.1487 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137721 ave 137721 max 137721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137721 Ave neighs/atom = 1187.25 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106954 -13.829047 -13.829047 -1.0821975 1.4951271 -1.896599 -2.8451204 -13.829047 0 107000 -13.829052 -13.829052 -0.13573103 -0.15118989 -0.24057118 -0.015432025 -13.829052 0 107100 -13.829052 -13.829052 -0.00074197757 -0.0073402505 -0.0016001002 0.006714418 -13.829052 0 107200 -13.829052 -13.829052 6.8656165e-05 -0.00042549453 7.1346788e-05 0.00056011624 -13.829052 0 107300 -13.829052 -13.829052 2.1193657e-06 -4.18606e-06 2.6620442e-06 7.8821128e-06 -13.829052 0 107326 -13.829052 -13.829052 2.8521509e-06 3.9357088e-06 3.6783135e-06 9.4243031e-07 -13.829052 0 Loop time of 5.66764 on 1 procs for 372 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8290471101 -13.8290522368 -13.8290522368 Force two-norm initial, final = 0.0122171 1.92847e-08 Force max component initial, final = 0.00919123 1.27135e-08 Final line search alpha, max atom move = 1 1.27135e-08 Iterations, force evaluations = 372 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5514 | 5.5514 | 5.5514 | 0.0 | 97.95 Neigh | 0.0071456 | 0.0071456 | 0.0071456 | 0.0 | 0.13 Comm | 0.030319 | 0.030319 | 0.030319 | 0.0 | 0.53 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.01 Other | | 0.07831 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137769 ave 137769 max 137769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137769 Ave neighs/atom = 1187.66 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107326 -13.829726 -13.829726 -1.0128699 1.5655911 -1.9224378 -2.6817631 -13.829726 0 107400 -13.82973 -13.82973 0.013308113 -0.092552895 0.15604168 -0.023564447 -13.82973 0 107500 -13.82973 -13.82973 -0.025644153 -0.069017044 0.0047185055 -0.012633921 -13.82973 0 107600 -13.82973 -13.82973 0.026264267 0.030762733 0.015526854 0.032503214 -13.82973 0 107700 -13.82973 -13.82973 -0.0071008153 -0.0075754426 -0.0066617992 -0.0070652042 -13.82973 0 107800 -13.82973 -13.82973 7.4051579e-05 -0.00021797513 0.00048033585 -4.0205985e-05 -13.82973 0 107900 -13.82973 -13.82973 1.9576925e-05 8.7585688e-06 3.889617e-05 1.1076035e-05 -13.82973 0 108000 -13.82973 -13.82973 1.4316335e-05 -6.49459e-06 2.6356548e-05 2.3087047e-05 -13.82973 0 108032 -13.82973 -13.82973 2.3423347e-10 -3.2550964e-08 -5.1280415e-08 8.4534079e-08 -13.82973 0 Loop time of 10.76 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8297257383 -13.8297304796 -13.8297304796 Force two-norm initial, final = 0.0119506 6.2305e-09 Force max component initial, final = 0.00866322 1.24454e-09 Final line search alpha, max atom move = 0.5 6.22272e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.546 | 10.546 | 10.546 | 0.0 | 98.01 Neigh | 0.007262 | 0.007262 | 0.007262 | 0.0 | 0.07 Comm | 0.057559 | 0.057559 | 0.057559 | 0.0 | 0.53 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.01 Other | | 0.1485 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137721 ave 137721 max 137721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137721 Ave neighs/atom = 1187.25 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108032 -13.830373 -13.830373 -0.99223565 1.5954018 -1.9532233 -2.6188854 -13.830373 0 108100 -13.830377 -13.830377 -0.052261137 0.013282396 0.064281377 -0.23434718 -13.830377 0 108200 -13.830378 -13.830378 -5.399034e-05 -7.7671627e-05 1.221907e-05 -9.6518462e-05 -13.830378 0 108300 -13.830378 -13.830378 -1.3578709e-05 5.1910186e-05 -1.0781319e-05 -8.1864995e-05 -13.830378 0 108400 -13.830378 -13.830378 -2.2871126e-07 -2.3359808e-07 -2.485489e-07 -2.0398681e-07 -13.830378 0 108500 -13.830378 -13.830378 1.1894666e-09 -4.2379622e-09 -4.6749777e-09 1.248134e-08 -13.830378 0 108600 -13.830378 -13.830378 -6.2879616e-11 -3.2159965e-10 -1.3961999e-10 2.7258079e-10 -13.830378 0 108601 -13.830378 -13.830378 -1.4052271e-10 3.7075369e-11 -7.2856323e-11 -3.8578718e-10 -13.830378 0 Loop time of 8.6696 on 1 procs for 569 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8303731552 -13.8303775368 -13.8303775368 Force two-norm initial, final = 0.0118845 1.6532e-12 Force max component initial, final = 0.00845984 1.24623e-12 Final line search alpha, max atom move = 1 1.24623e-12 Iterations, force evaluations = 569 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4953 | 8.4953 | 8.4953 | 0.0 | 97.99 Neigh | 0.007231 | 0.007231 | 0.007231 | 0.0 | 0.08 Comm | 0.046461 | 0.046461 | 0.046461 | 0.0 | 0.54 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.01 Other | | 0.1199 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137705 ave 137705 max 137705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137705 Ave neighs/atom = 1187.11 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108601 -13.830984 -13.830984 -0.92880908 1.6433689 -1.9765755 -2.4532206 -13.830984 0 108700 -13.830988 -13.830988 -0.17100829 -0.071977671 -0.21337211 -0.2276751 -13.830988 0 108800 -13.830988 -13.830988 0.0034842921 0.00017794827 0.004628023 0.0056469051 -13.830988 0 108900 -13.830988 -13.830988 -0.00021731716 -0.00015256776 -0.00037416372 -0.00012522001 -13.830988 0 108962 -13.830988 -13.830988 1.6422628e-06 1.5412204e-06 1.9444519e-06 1.4411162e-06 -13.830988 0 Loop time of 5.56197 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8309842258 -13.8309881556 -13.8309881556 Force two-norm initial, final = 0.0116052 1.05826e-07 Force max component initial, final = 0.00792445 1.75085e-08 Final line search alpha, max atom move = 0.5 8.75426e-09 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4487 | 5.4487 | 5.4487 | 0.0 | 97.96 Neigh | 0.0072961 | 0.0072961 | 0.0072961 | 0.0 | 0.13 Comm | 0.029619 | 0.029619 | 0.029619 | 0.0 | 0.53 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.00 Modify | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.01 Other | | 0.07597 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137721 ave 137721 max 137721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137721 Ave neighs/atom = 1187.25 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108962 -13.831554 -13.831554 -0.86445145 1.6872699 -1.9963175 -2.2843067 -13.831554 0 109000 -13.831557 -13.831557 0.11198675 0.0073601984 0.051054511 0.27754554 -13.831557 0 109100 -13.831557 -13.831557 0.0050046395 0.016662855 -0.0047081158 0.0030591791 -13.831557 0 109200 -13.831557 -13.831557 -1.0004411e-05 -0.00014570677 0.00017543088 -5.9737344e-05 -13.831557 0 109300 -13.831557 -13.831557 -3.5774876e-07 2.5887166e-07 -1.3132129e-06 -1.8905077e-08 -13.831557 0 109327 -13.831557 -13.831557 4.1566749e-08 -2.1746043e-08 1.1804124e-07 2.8405046e-08 -13.831557 0 Loop time of 5.56287 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8315535291 -13.8315569823 -13.8315569823 Force two-norm initial, final = 0.0113262 9.45396e-10 Force max component initial, final = 0.00737862 3.81293e-10 Final line search alpha, max atom move = 0.5 1.90646e-10 Iterations, force evaluations = 365 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.449 | 5.449 | 5.449 | 0.0 | 97.95 Neigh | 0.007215 | 0.007215 | 0.007215 | 0.0 | 0.13 Comm | 0.029669 | 0.029669 | 0.029669 | 0.0 | 0.53 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.00 Modify | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.01 Other | | 0.07652 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137721 ave 137721 max 137721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137721 Ave neighs/atom = 1187.25 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109327 -13.832076 -13.832076 -0.80605812 1.7147949 -2.030144 -2.1028252 -13.832076 0 109400 -13.832079 -13.832079 0.050177001 -0.067847611 0.16567336 0.052705254 -13.832079 0 109500 -13.832079 -13.832079 -0.023394162 -0.037806147 -0.016692529 -0.01568381 -13.832079 0 109600 -13.832079 -13.832079 -0.0024807619 -0.0043289691 -0.0014887925 -0.0016245241 -13.832079 0 109664 -13.832079 -13.832079 0.00017712607 0.00045581559 -2.912455e-06 7.8475071e-05 -13.832079 0 Loop time of 5.16086 on 1 procs for 337 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8320756531 -13.8320786148 -13.8320786148 Force two-norm initial, final = 0.0110437 1.93583e-06 Force max component initial, final = 0.00679224 1.47221e-06 Final line search alpha, max atom move = 1 1.47221e-06 Iterations, force evaluations = 337 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0547 | 5.0547 | 5.0547 | 0.0 | 97.94 Neigh | 0.0072951 | 0.0072951 | 0.0072951 | 0.0 | 0.14 Comm | 0.027598 | 0.027598 | 0.027598 | 0.0 | 0.53 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.01 Other | | 0.07081 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137785 ave 137785 max 137785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137785 Ave neighs/atom = 1187.8 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109664 -13.832545 -13.832545 -0.70411722 1.7892978 -2.0219357 -1.8797138 -13.832545 0 109700 -13.832547 -13.832547 -0.057865953 -0.066777347 -0.056035862 -0.05078465 -13.832547 0 109800 -13.832547 -13.832547 0.0059740691 -0.0053545646 0.01913391 0.0041428625 -13.832547 0 109900 -13.832547 -13.832547 0.0014351799 -0.0015979632 0.0058244514 7.9051426e-05 -13.832547 0 110000 -13.832547 -13.832547 -0.0018436477 -0.0022459861 -0.0013705799 -0.0019143772 -13.832547 0 110100 -13.832547 -13.832547 -0.00041020548 -0.00099788489 -0.00038191133 0.00014917979 -13.832547 0 110200 -13.832547 -13.832547 5.8702292e-05 6.3953449e-05 -3.5107548e-05 0.00014726098 -13.832547 0 110209 -13.832547 -13.832547 7.2651152e-06 5.2078647e-05 3.9132596e-06 -3.4196561e-05 -13.832547 0 Loop time of 8.29368 on 1 procs for 545 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8325450326 -13.8325474775 -13.8325474775 Force two-norm initial, final = 0.0107076 2.10984e-07 Force max component initial, final = 0.00653081 1.68202e-07 Final line search alpha, max atom move = 1 1.68202e-07 Iterations, force evaluations = 545 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1271 | 8.1271 | 8.1271 | 0.0 | 97.99 Neigh | 0.0072269 | 0.0072269 | 0.0072269 | 0.0 | 0.09 Comm | 0.044214 | 0.044214 | 0.044214 | 0.0 | 0.53 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.01 Other | | 0.1144 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137785 ave 137785 max 137785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137785 Ave neighs/atom = 1187.8 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110209 -13.832956 -13.832956 -0.62929985 1.7951244 -2.0312021 -1.6518219 -13.832956 0 110300 -13.832958 -13.832958 -9.0574781e-05 -0.0008484407 0.00024882404 0.00032789232 -13.832958 0 110400 -13.832958 -13.832958 2.1918621e-06 7.4698034e-05 8.467241e-07 -6.8969172e-05 -13.832958 0 110500 -13.832958 -13.832958 -1.5399377e-07 -8.5275887e-07 -2.2321587e-07 6.1399344e-07 -13.832958 0 110574 -13.832958 -13.832958 -7.6856613e-11 9.7663098e-10 -3.8526471e-09 2.6454463e-09 -13.832958 0 Loop time of 5.61158 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.832956016 -13.832957962 -13.832957962 Force two-norm initial, final = 0.0103179 3.05415e-11 Force max component initial, final = 0.0065606 1.2444e-11 Final line search alpha, max atom move = 0.5 6.22198e-12 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4975 | 5.4975 | 5.4975 | 0.0 | 97.97 Neigh | 0.0072842 | 0.0072842 | 0.0072842 | 0.0 | 0.13 Comm | 0.02968 | 0.02968 | 0.02968 | 0.0 | 0.53 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.00 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.01 Other | | 0.07664 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137785 ave 137785 max 137785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137785 Ave neighs/atom = 1187.8 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110574 -13.833303 -13.833303 -0.52490936 1.8486211 -2.0326137 -1.3907354 -13.833303 0 110600 -13.833304 -13.833304 -0.14658868 -0.1169539 -0.058687856 -0.26412428 -13.833304 0 110700 -13.833304 -13.833304 0.00045428446 0.00068806325 0.00077187233 -9.708219e-05 -13.833304 0 110800 -13.833304 -13.833304 5.7271579e-05 -1.931696e-05 -8.6751538e-06 0.00019980685 -13.833304 0 110900 -13.833304 -13.833304 -1.8199167e-07 -2.2919692e-07 -3.0110991e-07 -1.5668193e-08 -13.833304 0 110922 -13.833304 -13.833304 -2.1682382e-07 -6.3897357e-08 -1.6555649e-07 -4.2101761e-07 -13.833304 0 Loop time of 5.30224 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 = -13.8333029605 -13.8333044322 -13.8333044322 Force two-norm initial, final = 0.00999392 1.56611e-09 Force max component initial, final = 0.00656504 1.35983e-09 Final line search alpha, max atom move = 1 1.35983e-09 Iterations, force evaluations = 348 695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2006 | 5.2006 | 5.2006 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028031 | 0.028031 | 0.028031 | 0.0 | 0.53 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.01 Other | | 0.0731 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137793 ave 137793 max 137793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137793 Ave neighs/atom = 1187.87 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110922 -13.83358 -13.83358 -0.41931457 1.8838697 -2.0297887 -1.1120247 -13.83358 0 111000 -13.833581 -13.833581 -0.018999946 -0.018308559 -0.01920766 -0.019483618 -13.833581 0 111100 -13.833581 -13.833581 -2.9254738e-05 -6.6166305e-05 -5.8051615e-05 3.6453705e-05 -13.833581 0 111200 -13.833581 -13.833581 5.3062988e-08 -7.5434662e-08 2.6230518e-08 2.0839311e-07 -13.833581 0 111284 -13.833581 -13.833581 6.9817926e-10 1.048356e-09 -2.8185421e-09 3.8647239e-09 -13.833581 0 Loop time of 5.50337 on 1 procs for 362 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8335803097 -13.8335813567 -13.8335813567 Force two-norm initial, final = 0.00967 1.15397e-10 Force max component initial, final = 0.00655581 2.45667e-11 Final line search alpha, max atom move = 0.5 1.22834e-11 Iterations, force evaluations = 362 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3983 | 5.3983 | 5.3983 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029023 | 0.029023 | 0.029023 | 0.0 | 0.53 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.01 Other | | 0.07556 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137713 ave 137713 max 137713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137713 Ave neighs/atom = 1187.18 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111284 -13.833783 -13.833783 -0.29870237 1.9185182 -2.0152334 -0.79939192 -13.833783 0 111300 -13.833783 -13.833783 0.041943348 -0.14614026 0.16861209 0.10335821 -13.833783 0 111400 -13.833783 -13.833783 0.0021414236 0.002196719 0.0020761605 0.0021513914 -13.833783 0 111500 -13.833783 -13.833783 -2.3121666e-05 -4.6063996e-05 -2.1970701e-05 -1.3303006e-06 -13.833783 0 111600 -13.833783 -13.833783 -3.6483642e-05 -2.8504785e-05 3.7363645e-05 -0.00011830979 -13.833783 0 111700 -13.833783 -13.833783 5.4510519e-07 4.2675545e-08 6.6495945e-07 9.2768056e-07 -13.833783 0 111800 -13.833783 -13.833783 -3.1018942e-06 -3.2549556e-06 -1.8718687e-06 -4.1788583e-06 -13.833783 0 111900 -13.833783 -13.833783 7.7455539e-08 -4.0439544e-08 2.3541948e-07 3.7386686e-08 -13.833783 0 111990 -13.833783 -13.833783 -7.5674873e-11 -1.157579e-10 3.0188066e-10 -4.1314739e-10 -13.833783 0 Loop time of 10.7517 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8337826949 -13.8337833861 -13.8337833861 Force two-norm initial, final = 0.00936739 1.94057e-11 Force max component initial, final = 0.00650872 4.76811e-12 Final line search alpha, max atom move = 0.5 2.38406e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.545 | 10.545 | 10.545 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05722 | 0.05722 | 0.05722 | 0.0 | 0.53 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.01 Other | | 0.1482 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137697 ave 137697 max 137697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137697 Ave neighs/atom = 1187.04 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111990 -13.833905 -13.833905 -0.18095521 1.9500254 -2.008694 -0.48419711 -13.833905 0 112000 -13.833905 -13.833905 0.0044498957 0.0052759576 0.0076760793 0.00039765027 -13.833905 0 112100 -13.833905 -13.833905 0.0086207283 0.011934024 0.011515017 0.0024131438 -13.833905 0 112200 -13.833905 -13.833905 0.00080778252 -0.0019375223 0.0036066128 0.00075425703 -13.833905 0 112300 -13.833905 -13.833905 -0.00031515154 -0.00058827718 -0.0010762193 0.00071904183 -13.833905 0 112400 -13.833905 -13.833905 -0.00022816059 -8.6067965e-06 0.00093447819 -0.0016103532 -13.833905 0 112500 -13.833905 -13.833905 -0.0011289605 -0.001013342 -0.00086474571 -0.0015087937 -13.833905 0 112519 -13.833905 -13.833905 -0.00056088773 0.00010469418 -0.00017105886 -0.0016162985 -13.833905 0 Loop time of 8.1228 on 1 procs for 529 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8339049835 -13.8339054217 -13.8339054217 Force two-norm initial, final = 0.00918247 5.73e-06 Force max component initial, final = 0.00648755 5.22022e-06 Final line search alpha, max atom move = 1 5.22022e-06 Iterations, force evaluations = 529 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9686 | 7.9686 | 7.9686 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042591 | 0.042591 | 0.042591 | 0.0 | 0.52 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.01 Other | | 0.1109 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137689 ave 137689 max 137689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137689 Ave neighs/atom = 1186.97 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112519 -13.833942 -13.833942 -0.053023842 1.9758629 -1.9904421 -0.14449237 -13.833942 0 112600 -13.833943 -13.833943 0.0036807388 0.0025746089 0.0042629417 0.0042046657 -13.833943 0 112700 -13.833943 -13.833943 -0.00080910417 -0.00065892589 -0.00081286752 -0.00095551909 -13.833943 0 112800 -13.833943 -13.833943 0.001045473 0.00085351649 0.00081994497 0.0014629575 -13.833943 0 112855 -13.833943 -13.833943 0.00036946139 0.00038884204 0.00077572882 -5.6186701e-05 -13.833943 0 Loop time of 5.10355 on 1 procs for 336 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8339423657 -13.8339426703 -13.8339426703 Force two-norm initial, final = 0.00907074 2.87088e-06 Force max component initial, final = 0.00642856 2.50549e-06 Final line search alpha, max atom move = 1 2.50549e-06 Iterations, force evaluations = 336 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0058 | 5.0058 | 5.0058 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026955 | 0.026955 | 0.026955 | 0.0 | 0.53 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.01 Other | | 0.07038 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137689 ave 137689 max 137689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137689 Ave neighs/atom = 1186.97 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:28:46 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.62977 5.62977 5.62977 Created orthogonal box = (0 0 0) to (6.89504 3.98085 188.52) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.19338 7.9617 9.75105 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 = 23.3 ghost atom cutoff = 23.3 binsize = 11.65, bins = 1 1 17 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) = 5.024 | 5.024 | 5.024 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -13.572697 -13.572697 372.79393 -29.936694 -29.936694 1178.2552 -13.572697 0 100 -13.779017 -13.779017 -1.1691907 -9.6678321 9.6514147 -3.4911546 -13.779017 0 200 -13.78048 -13.78048 1.4821268 5.0430709 -0.52276332 -0.073927147 -13.78048 0 300 -13.780792 -13.780792 6.9235646 6.1924252 12.160322 2.4179463 -13.780792 0 400 -13.780951 -13.780951 -0.26028505 -0.29888081 -0.23769008 -0.24428427 -13.780951 0 500 -13.780966 -13.780966 1.9543312 1.7223654 2.8521692 1.288459 -13.780966 0 600 -13.78097 -13.78097 -0.047636621 0.035042885 0.0040424829 -0.18199523 -13.78097 0 700 -13.783453 -13.783453 -5.2413423 -11.475776 -2.7095811 -1.5386703 -13.783453 0 800 -13.812672 -13.812672 -12.370706 -7.349504 -22.305852 -7.4567611 -13.812672 0 900 -13.822386 -13.822386 2.1103277 -0.65870602 5.76523 1.2244593 -13.822386 0 1000 -13.826557 -13.826557 1.8677841 4.1791637 -1.5208811 2.9450697 -13.826557 0 1100 -13.827259 -13.827259 -0.39182181 -0.56161815 0.70722737 -1.3210746 -13.827259 0 1200 -13.829878 -13.829878 -1.4505342 -10.305905 4.0727135 1.8815893 -13.829878 0 1300 -13.830364 -13.830364 0.14624986 -1.4877424 2.4814026 -0.55491055 -13.830364 0 1400 -13.830531 -13.830531 -0.076380365 -0.23376227 -0.13802455 0.14264572 -13.830531 0 1500 -13.830637 -13.830637 0.34771475 1.5142674 -0.42800219 -0.04312092 -13.830637 0 1600 -13.830717 -13.830717 0.16383533 -0.20531182 2.2736361 -1.5768182 -13.830717 0 1700 -13.830775 -13.830775 0.17524637 0.19080885 0.014119997 0.32081028 -13.830775 0 1800 -13.830798 -13.830798 -0.14165989 0.88860769 -0.86773277 -0.4458546 -13.830798 0 1900 -13.8308 -13.8308 0.051587849 0.023728201 0.020313045 0.1107223 -13.8308 0 2000 -13.830801 -13.830801 0.049569018 -0.031731269 0.156973 0.023465327 -13.830801 0 2100 -13.830801 -13.830801 0.10055703 0.17094558 -0.065985911 0.19671141 -13.830801 0 2200 -13.830804 -13.830804 0.014300063 0.16179588 0.33484648 -0.45374217 -13.830804 0 2300 -13.830804 -13.830804 0.014591874 -0.031486298 -0.034492439 0.10975436 -13.830804 0 2400 -13.830804 -13.830804 -0.0046425506 0.0013880253 0.011032834 -0.026348511 -13.830804 0 2500 -13.830805 -13.830805 -0.0097037236 -0.070224533 -0.027916385 0.069029747 -13.830805 0 2600 -13.830805 -13.830805 0.0026418102 -0.0064500128 0.0026929172 0.011682526 -13.830805 0 2700 -13.830805 -13.830805 0.0067354278 0.0089380811 0.011346554 -7.8352247e-05 -13.830805 0 2800 -13.830805 -13.830805 -8.858811e-05 0.00031636294 -9.1706142e-05 -0.00049042113 -13.830805 0 2811 -13.830805 -13.830805 5.1574148e-06 -7.2007806e-06 5.6363385e-05 -3.369036e-05 -13.830805 0 Loop time of 44.6041 on 1 procs for 2811 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.572697439 -13.8308045482 -13.8308045482 Force two-norm initial, final = 3.98374 3.33825e-07 Force max component initial, final = 3.8054 1.81651e-07 Final line search alpha, max atom move = 0.5 9.08257e-08 Iterations, force evaluations = 2811 5609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.336 | 42.336 | 42.336 | 0.0 | 94.92 Neigh | 1.3577 | 1.3577 | 1.3577 | 0.0 | 3.04 Comm | 0.30592 | 0.30592 | 0.30592 | 0.0 | 0.69 Output | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6035 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14136 ave 14136 max 14136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137526 ave 137526 max 137526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137526 Ave neighs/atom = 1185.57 Neighbor list builds = 731 Dangerous builds = 467 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2811 -13.570898 -13.570898 371.48026 77.59935 -133.95103 1170.7924 -13.570898 0 2900 -13.774307 -13.774307 -9.8853827 1.8049345 -22.267377 -9.1937059 -13.774307 0 3000 -13.776191 -13.776191 -0.074698335 -0.61319826 -0.31416497 0.70326823 -13.776191 0 3100 -13.77668 -13.77668 -0.16675121 0.21279085 -0.36438266 -0.34866183 -13.77668 0 3200 -13.777038 -13.777038 -6.7310299 -12.350919 1.472212 -9.3143825 -13.777038 0 3300 -13.80957 -13.80957 142.27245 98.79618 192.93832 135.08285 -13.80957 0 3400 -13.823343 -13.823343 -1.1684892 -1.78909 -1.2943685 -0.42200915 -13.823343 0 3500 -13.82858 -13.82858 -7.2725016 -7.5041318 1.2515993 -15.564972 -13.82858 0 3600 -13.830576 -13.830576 -2.9981309 -2.9406929 -5.926691 -0.12700883 -13.830576 0 3700 -13.83201 -13.83201 -0.69610161 -0.50365124 -0.46415411 -1.1204995 -13.83201 0 3800 -13.832564 -13.832564 2.1359242 4.5932861 1.1597265 0.65475983 -13.832564 0 3900 -13.832888 -13.832888 1.5790641 -2.5060315 1.632973 5.6102506 -13.832888 0 4000 -13.833591 -13.833591 -2.8726108 -6.0309365 -1.6005215 -0.98637428 -13.833591 0 4100 -13.833732 -13.833732 0.18361295 0.036480746 0.75606478 -0.24170669 -13.833732 0 4200 -13.833766 -13.833766 0.16771228 0.38489832 0.96809144 -0.84985291 -13.833766 0 4300 -13.833835 -13.833835 0.034684868 0.10032636 0.067175242 -0.063447001 -13.833835 0 4400 -13.833858 -13.833858 -0.1219925 -0.12034366 -0.17630472 -0.069329142 -13.833858 0 4500 -13.833859 -13.833859 -0.23627044 -0.12724018 -0.21907528 -0.36249587 -13.833859 0 4600 -13.833861 -13.833861 -0.0025385561 -0.01553485 -0.00068319362 0.0086023758 -13.833861 0 4700 -13.833861 -13.833861 0.004264059 -0.01975443 -0.094516261 0.12706287 -13.833861 0 4800 -13.833862 -13.833862 -0.081461416 -0.083390244 -0.0040631912 -0.15693081 -13.833862 0 4900 -13.833862 -13.833862 -0.013169552 0.0070684176 -0.043893606 -0.0026834683 -13.833862 0 5000 -13.833863 -13.833863 -0.018321408 0.17865215 -0.054237702 -0.17937867 -13.833863 0 5100 -13.833863 -13.833863 0.096743713 0.26802403 0.04376639 -0.02155928 -13.833863 0 5200 -13.833863 -13.833863 -0.0047674781 -0.0069833504 -0.0018528639 -0.0054662199 -13.833863 0 5300 -13.833863 -13.833863 0.01179492 0.011474103 0.01226285 0.011647806 -13.833863 0 5400 -13.833863 -13.833863 -0.00056914266 -0.001834458 -0.0026106861 0.0027377161 -13.833863 0 5500 -13.833863 -13.833863 -0.0020528022 -0.0012138049 -0.001547467 -0.0033971347 -13.833863 0 5600 -13.833863 -13.833863 0.00046252563 0.00092319317 0.0012306661 -0.00076628241 -13.833863 0 5700 -13.833863 -13.833863 0.00083897318 0.0011943588 -0.0014257208 0.0027482816 -13.833863 0 5800 -13.833863 -13.833863 0.00052563989 0.0023856713 -0.0011616833 0.00035293166 -13.833863 0 5900 -13.833863 -13.833863 -0.001760627 -0.00348385 -0.0022445921 0.00044656099 -13.833863 0 5974 -13.833863 -13.833863 -1.7796341e-07 9.8052281e-07 -8.5824542e-07 -6.5616763e-07 -13.833863 0 Loop time of 50.227 on 1 procs for 3163 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5708980726 -13.8338630652 -13.8338630652 Force two-norm initial, final = 3.98577 3.76775e-07 Force max component initial, final = 3.78179 8.6322e-08 Final line search alpha, max atom move = 0.5 4.3161e-08 Iterations, force evaluations = 3163 6315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.877 | 47.877 | 47.877 | 0.0 | 95.32 Neigh | 1.3375 | 1.3375 | 1.3375 | 0.0 | 2.66 Comm | 0.33432 | 0.33432 | 0.33432 | 0.0 | 0.67 Output | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6771 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137926 ave 137926 max 137926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137926 Ave neighs/atom = 1189.02 Neighbor list builds = 724 Dangerous builds = 442 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5974 -13.802346 -13.802346 48.3992 -58.491241 77.189325 126.49952 -13.802346 0 6000 -13.808916 -13.808916 3.65403 -0.41862337 12.531034 -1.1503208 -13.808916 0 6100 -13.809605 -13.809605 0.061073993 -0.045445987 0.13463954 0.094028426 -13.809605 0 6200 -13.809619 -13.809619 0.077878547 -0.0067106799 0.055104621 0.1852417 -13.809619 0 6300 -13.809619 -13.809619 0.0020742968 0.00025632767 -0.0015116909 0.0074782535 -13.809619 0 6400 -13.809619 -13.809619 -9.870614e-06 -0.00010279552 -1.4430154e-05 8.7613831e-05 -13.809619 0 6500 -13.809619 -13.809619 1.9700221e-05 2.4146164e-05 3.0680888e-05 4.2736114e-06 -13.809619 0 6600 -13.809619 -13.809619 -3.3161197e-06 -6.082323e-06 -1.130481e-05 7.4387742e-06 -13.809619 0 6680 -13.809619 -13.809619 9.6990703e-10 3.8896713e-10 2.6400989e-09 -1.1934497e-10 -13.809619 0 Loop time of 10.9498 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8023463358 -13.8096191147 -13.8096191147 Force two-norm initial, final = 0.522159 4.84316e-10 Force max component initial, final = 0.408555 9.05991e-11 Final line search alpha, max atom move = 0.5 4.52995e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.622 | 10.622 | 10.622 | 0.0 | 97.00 Neigh | 0.11304 | 0.11304 | 0.11304 | 0.0 | 1.03 Comm | 0.064241 | 0.064241 | 0.064241 | 0.0 | 0.59 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.01 Other | | 0.1501 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6680 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6680 -13.809607 -13.809607 0.019462651 -0.012174176 0.020915064 0.049647065 -13.809607 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: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 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 : 6680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6680 -13.809607 -13.809607 0.019462651 -0.012174176 0.020915064 0.049647065 -13.809607 0 6700 -13.809607 -13.809607 -0.0013068817 -0.00026089479 -0.00068096454 -0.0029787856 -13.809607 0 6800 -13.809607 -13.809607 -0.00028710089 -0.00061222827 -0.00011082385 -0.00013825054 -13.809607 0 6900 -13.809607 -13.809607 -1.9654172e-05 -3.4703696e-06 -6.9404743e-05 1.3912596e-05 -13.809607 0 7000 -13.809607 -13.809607 -8.5397044e-08 -4.7241573e-08 -4.4260605e-08 -1.6468895e-07 -13.809607 0 7038 -13.809607 -13.809607 1.9523798e-10 -5.7257877e-10 -1.0698992e-09 2.2281919e-09 -13.809607 0 Loop time of 5.50882 on 1 procs for 358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8096072298 -13.8096072313 -13.8096072313 Force two-norm initial, final = 0.000181946 6.86891e-11 Force max component initial, final = 0.000160531 1.45387e-11 Final line search alpha, max atom move = 0.5 7.26937e-12 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4034 | 5.4034 | 5.4034 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029268 | 0.029268 | 0.029268 | 0.0 | 0.53 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.00 Modify | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.01 Other | | 0.07569 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7038 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7038 -13.809604 -13.809604 0.0063753589 -0.0032431937 0.007408929 0.014960341 -13.809604 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: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 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 : 7038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7038 -13.809604 -13.809604 0.0063753589 -0.0032431937 0.007408929 0.014960341 -13.809604 0 7056 -13.809604 -13.809604 3.1887787e-06 3.2124189e-06 -7.9685364e-06 1.4322454e-05 -13.809604 0 Loop time of 0.283098 on 1 procs for 18 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8096035584 -13.8096035585 -13.8096035585 Force two-norm initial, final = 5.61369e-05 9.83727e-07 Force max component initial, final = 4.83735e-05 3.40386e-07 Final line search alpha, max atom move = 0.5 1.70193e-07 Iterations, force evaluations = 18 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2778 | 0.2778 | 0.2778 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014989 | 0.0014989 | 0.0014989 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Other | | 0.003781 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7056 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7056 -13.809608 -13.809608 -0.0067086045 0.0056884729 -0.0061026228 -0.019711664 -13.809608 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: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 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 : 7056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7056 -13.809608 -13.809608 -0.0067086045 0.0056884729 -0.0061026228 -0.019711664 -13.809608 0 7100 -13.809608 -13.809608 -0.00068288931 -0.00087300918 -0.00086494292 -0.00031071582 -13.809608 0 7200 -13.809608 -13.809608 0.00039664448 0.0003781128 0.00037164028 0.00044018035 -13.809608 0 7300 -13.809608 -13.809608 -0.00011137778 -5.7389644e-05 -7.1954489e-05 -0.00020478921 -13.809608 0 7400 -13.809608 -13.809608 1.5219249e-05 -4.8355017e-06 1.8233523e-06 4.8669896e-05 -13.809608 0 7500 -13.809608 -13.809608 -9.6215688e-06 -1.4251468e-05 -8.9721602e-06 -5.6410778e-06 -13.809608 0 7600 -13.809608 -13.809608 4.0140853e-08 -6.6463246e-08 1.4799969e-07 3.8886114e-08 -13.809608 0 7688 -13.809608 -13.809608 -4.6663895e-10 -7.7625881e-10 -2.2308931e-10 -4.0056871e-10 -13.809608 0 Loop time of 9.69056 on 1 procs for 632 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8096080969 -13.8096080971 -13.8096080971 Force two-norm initial, final = 7.03031e-05 3.43696e-12 Force max component initial, final = 6.37366e-05 2.50999e-12 Final line search alpha, max atom move = 1 2.50999e-12 Iterations, force evaluations = 632 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5047 | 9.5047 | 9.5047 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051714 | 0.051714 | 0.051714 | 0.0 | 0.53 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.00 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.01 Other | | 0.1334 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7688 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7688 -13.809605 -13.809605 0.0049920545 -0.0039589272 0.0047356135 0.014199477 -13.809605 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: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 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 : 7688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7688 -13.809605 -13.809605 0.0049920545 -0.0039589272 0.0047356135 0.014199477 -13.809605 0 7700 -13.809605 -13.809605 -0.0020162941 -0.0023789949 -0.0017488282 -0.0019210593 -13.809605 0 7800 -13.809605 -13.809605 9.9523239e-05 0.0001209681 4.0902135e-05 0.00013669948 -13.809605 0 7900 -13.809605 -13.809605 1.715784e-07 -3.2419359e-07 -1.5234573e-07 9.9127451e-07 -13.809605 0 8000 -13.809605 -13.809605 -1.6036936e-08 -3.6747291e-08 -5.3467441e-08 4.2103924e-08 -13.809605 0 8036 -13.809605 -13.809605 3.3838507e-10 -1.2569248e-09 1.3504514e-09 9.2162856e-10 -13.809605 0 Loop time of 5.34086 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 = -13.8096048013 -13.8096048014 -13.8096048014 Force two-norm initial, final = 5.08765e-05 9.21407e-12 Force max component initial, final = 4.59133e-05 4.36661e-12 Final line search alpha, max atom move = 1 4.36661e-12 Iterations, force evaluations = 348 695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2386 | 5.2386 | 5.2386 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028605 | 0.028605 | 0.028605 | 0.0 | 0.54 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.00 Modify | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.01 Other | | 0.07317 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8036 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8036 -13.809604 -13.809604 0.0017201716 -0.0017266963 0.0013595344 0.0055276767 -13.809604 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: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 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 : 8036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8036 -13.809604 -13.809604 0.0017201716 -0.0017266963 0.0013595344 0.0055276767 -13.809604 0 8100 -13.809604 -13.809604 0.00039712987 0.00039232337 0.00013053653 0.00066852971 -13.809604 0 8200 -13.809604 -13.809604 -5.7349017e-06 1.5895551e-06 -1.5270304e-05 -3.5239559e-06 -13.809604 0 8300 -13.809604 -13.809604 5.6344794e-06 1.9572114e-05 -9.8050482e-06 7.1363723e-06 -13.809604 0 8349 -13.809604 -13.809604 -1.3815755e-07 -8.8722445e-07 -3.0164264e-06 3.4891782e-06 -13.809604 0 Loop time of 4.8011 on 1 procs for 313 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8096035585 -13.8096035585 -13.8096035585 Force two-norm initial, final = 1.94961e-05 1.70843e-08 Force max component initial, final = 1.78735e-05 1.12821e-08 Final line search alpha, max atom move = 1 1.12821e-08 Iterations, force evaluations = 313 625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7092 | 4.7092 | 4.7092 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025566 | 0.025566 | 0.025566 | 0.0 | 0.53 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Other | | 0.06594 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8349 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8349 -13.809604 -13.809604 -0.0015518232 0.00050453189 -0.0020193719 -0.0031406297 -13.809604 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: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 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 : 8349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8349 -13.809604 -13.809604 -0.0015518232 0.00050453189 -0.0020193719 -0.0031406297 -13.809604 0 8360 -13.809604 -13.809604 -1.2946686e-06 -3.2468765e-06 -4.3482902e-06 3.7111609e-06 -13.809604 0 Loop time of 0.17594 on 1 procs for 11 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8096043685 -13.8096043685 -13.8096043685 Force two-norm initial, final = 1.24807e-05 3.28319e-07 Force max component initial, final = 1.01551e-05 1.13445e-07 Final line search alpha, max atom move = 0.5 5.67227e-08 Iterations, force evaluations = 11 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17268 | 0.17268 | 0.17268 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.01 Other | | 0.002289 | | | 1.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8360 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8360 -13.809604 -13.809604 0.0011835387 -0.00053498027 0.0014258293 0.0026597671 -13.809604 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: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 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 : 8360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8360 -13.809604 -13.809604 0.0011835387 -0.00053498027 0.0014258293 0.0026597671 -13.809604 0 8400 -13.809604 -13.809604 3.7997448e-09 8.1415838e-06 -9.2492074e-06 1.1190229e-06 -13.809604 0 8500 -13.809604 -13.809604 6.1739258e-06 -5.9580951e-07 1.426616e-05 4.8514263e-06 -13.809604 0 8600 -13.809604 -13.809604 -1.9655269e-06 -7.2668469e-06 2.2321733e-06 -8.6190706e-07 -13.809604 0 8700 -13.809604 -13.809604 -5.0229816e-08 2.5329065e-06 -1.9289507e-06 -7.5464518e-07 -13.809604 0 8719 -13.809604 -13.809604 8.2226912e-09 5.5947239e-08 -3.8927978e-08 7.6488124e-09 -13.809604 0 Loop time of 5.51092 on 1 procs for 359 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8096037069 -13.8096037069 -13.8096037069 Force two-norm initial, final = 1.01284e-05 3.66673e-09 Force max component initial, final = 8.60022e-06 8.81893e-10 Final line search alpha, max atom move = 0.5 4.40946e-10 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4055 | 5.4055 | 5.4055 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029352 | 0.029352 | 0.029352 | 0.0 | 0.53 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.01 Other | | 0.07561 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8719 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8719 -13.809604 -13.809604 0.0003668789 2.6357341e-05 0.00058616309 0.00048811627 -13.809604 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: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 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 : 8719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8719 -13.809604 -13.809604 0.0003668789 2.6357341e-05 0.00058616309 0.00048811627 -13.809604 0 8800 -13.809604 -13.809604 3.6330525e-08 2.1024252e-06 1.874254e-06 -3.8676876e-06 -13.809604 0 8900 -13.809604 -13.809604 5.3019627e-08 7.5705147e-08 2.1080315e-08 6.2273419e-08 -13.809604 0 8959 -13.809604 -13.809604 1.058182e-11 1.0089196e-11 -4.702588e-12 2.635885e-11 -13.809604 0 Loop time of 3.67985 on 1 procs for 240 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8096035585 -13.8096035585 -13.8096035585 Force two-norm initial, final = 2.54623e-06 1.66276e-12 Force max component initial, final = 1.89533e-06 3.43598e-13 Final line search alpha, max atom move = 0.5 1.71799e-13 Iterations, force evaluations = 240 479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6092 | 3.6092 | 3.6092 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019653 | 0.019653 | 0.019653 | 0.0 | 0.53 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Other | | 0.05073 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8959 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8959 -13.809604 -13.809604 -0.00045109452 0.00058432476 -0.00025776839 -0.0016798399 -13.809604 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: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 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 : 8959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8959 -13.809604 -13.809604 -0.00045109452 0.00058432476 -0.00025776839 -0.0016798399 -13.809604 0 9000 -13.809604 -13.809604 -4.4225148e-06 -7.6020654e-06 -3.9738647e-06 -1.6916143e-06 -13.809604 0 9022 -13.809604 -13.809604 -2.2820278e-06 1.8947737e-06 -9.1139686e-06 3.7311167e-07 -13.809604 0 Loop time of 0.950538 on 1 procs for 63 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8096039233 -13.8096039233 -13.8096039233 Force two-norm initial, final = 5.87435e-06 3.66927e-08 Force max component initial, final = 5.43167e-06 2.94695e-08 Final line search alpha, max atom move = 0.5 1.47348e-08 Iterations, force evaluations = 63 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93237 | 0.93237 | 0.93237 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051544 | 0.0051544 | 0.0051544 | 0.0 | 0.54 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Other | | 0.01292 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9022 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9022 -13.809604 -13.809604 0.00032551239 -0.00036002194 0.00022526815 0.001111291 -13.809604 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: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 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 : 9022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9022 -13.809604 -13.809604 0.00032551239 -0.00036002194 0.00022526815 0.001111291 -13.809604 0 9055 -13.809604 -13.809604 -2.88721e-07 2.7726138e-07 1.227284e-06 -2.3707083e-06 -13.809604 0 Loop time of 0.506533 on 1 procs for 33 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8096036768 -13.8096036768 -13.8096036768 Force two-norm initial, final = 3.8946e-06 3.93384e-08 Force max component initial, final = 3.5933e-06 1.04874e-08 Final line search alpha, max atom move = 0.5 5.24372e-09 Iterations, force evaluations = 33 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49695 | 0.49695 | 0.49695 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026884 | 0.0026884 | 0.0026884 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.01 Other | | 0.006859 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9055 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9055 -13.809604 -13.809604 0.0001230137 -0.00022213318 2.4615747e-05 0.00056655853 -13.809604 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: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 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 : 9055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9055 -13.809604 -13.809604 0.0001230137 -0.00022213318 2.4615747e-05 0.00056655853 -13.809604 0 9060 -13.809604 -13.809604 -6.1259106e-07 -5.9330647e-07 -2.6325791e-07 -9.8120881e-07 -13.809604 0 Loop time of 0.0843179 on 1 procs for 5 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8096035585 -13.8096035585 -13.8096035585 Force two-norm initial, final = 1.98602e-06 1.16843e-07 Force max component initial, final = 1.83194e-06 3.89628e-08 Final line search alpha, max atom move = 0.5 1.94814e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082825 | 0.082825 | 0.082825 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 3.8147e-06 | 3.8147e-06 | 0.0 | 0.00 Other | | 0.001037 | | | 1.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9060 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9060 -13.809604 -13.809604 -8.1802049e-05 -8.3497569e-05 -0.00018786765 2.5959076e-05 -13.809604 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: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 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 : 9060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9060 -13.809604 -13.809604 -8.1802049e-05 -8.3497569e-05 -0.00018786765 2.5959076e-05 -13.809604 0 9075 -13.809604 -13.809604 8.2919202e-06 -8.1482802e-06 1.5689794e-05 1.7334247e-05 -13.809604 0 Loop time of 0.229395 on 1 procs for 15 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8096035685 -13.8096035685 -13.8096035685 Force two-norm initial, final = 7.06498e-07 9.22954e-08 Force max component initial, final = 6.0746e-07 5.60494e-08 Final line search alpha, max atom move = 0.5 2.80247e-08 Iterations, force evaluations = 15 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22514 | 0.22514 | 0.22514 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012181 | 0.0012181 | 0.0012181 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.01 Other | | 0.003027 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9075 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9075 -13.809604 -13.809604 7.4448113e-05 1.5865518e-05 0.00013586605 7.1612776e-05 -13.809604 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: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 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 : 9075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9075 -13.809604 -13.809604 7.4448113e-05 1.5865518e-05 0.00013586605 7.1612776e-05 -13.809604 0 9100 -13.809604 -13.809604 -2.1373429e-06 -3.285529e-06 -3.6837843e-07 -2.7581213e-06 -13.809604 0 Loop time of 0.384527 on 1 procs for 25 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8096035475 -13.8096035475 -13.8096035475 Force two-norm initial, final = 5.12506e-07 3.84642e-08 Force max component initial, final = 4.39316e-07 1.06236e-08 Final line search alpha, max atom move = 0.5 5.31179e-09 Iterations, force evaluations = 25 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37728 | 0.37728 | 0.37728 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020473 | 0.0020473 | 0.0020473 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Other | | 0.005178 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9100 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9100 -13.809604 -13.809604 1.2895923e-05 5.5604842e-05 6.7059682e-05 -8.3976755e-05 -13.809604 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: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 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 : 9100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9100 -13.809604 -13.809604 1.2895923e-05 5.5604842e-05 6.7059682e-05 -8.3976755e-05 -13.809604 0 9110 -13.809604 -13.809604 2.7749692e-08 -3.6658367e-06 3.4222869e-06 3.2679881e-07 -13.809604 0 Loop time of 0.153063 on 1 procs for 10 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8096035585 -13.8096035585 -13.8096035585 Force two-norm initial, final = 3.94714e-07 3.53751e-08 Force max component initial, final = 2.71534e-07 1.18533e-08 Final line search alpha, max atom move = 0.5 5.92665e-09 Iterations, force evaluations = 10 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15026 | 0.15026 | 0.15026 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.01 Other | | 0.001971 | | | 1.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9110 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9110 -13.809604 -13.809604 -1.0985175e-06 -3.7470593e-05 -2.3698227e-05 5.7873268e-05 -13.809604 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: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 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 : 9110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9110 -13.809604 -13.809604 -1.0985175e-06 -3.7470593e-05 -2.3698227e-05 5.7873268e-05 -13.809604 0 9116 -13.809604 -13.809604 -4.1778151e-08 -1.6471207e-07 1.0230617e-07 -6.2928556e-08 -13.809604 0 Loop time of 0.0920169 on 1 procs for 6 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.809603549 -13.809603549 -13.809603549 Force two-norm initial, final = 2.3724e-07 1.76342e-08 Force max component initial, final = 1.8713e-07 3.19963e-09 Final line search alpha, max atom move = 0.5 1.59982e-09 Iterations, force evaluations = 6 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090388 | 0.090388 | 0.090388 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-06 | 4.0531e-06 | 4.0531e-06 | 0.0 | 0.00 Other | | 0.001141 | | | 1.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9116 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9116 -13.809604 -13.809604 -1.3948776e-05 -2.5250333e-05 -4.0205242e-05 2.3609248e-05 -13.809604 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: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 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 : 9116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9116 -13.809604 -13.809604 -1.3948776e-05 -2.5250333e-05 -4.0205242e-05 2.3609248e-05 -13.809604 0 9200 -13.809604 -13.809604 5.0200813e-08 1.7431288e-07 2.5366182e-07 -2.7737226e-07 -13.809604 0 9270 -13.809604 -13.809604 2.1170303e-08 1.1136525e-08 1.6160625e-08 3.6213757e-08 -13.809604 0 Loop time of 2.3662 on 1 procs for 154 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8096035475 -13.8096035475 -13.8096035475 Force two-norm initial, final = 1.75265e-07 2.4507e-10 Force max component initial, final = 1.30002e-07 1.17095e-10 Final line search alpha, max atom move = 1 1.17095e-10 Iterations, force evaluations = 154 306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3209 | 2.3209 | 2.3209 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012702 | 0.012702 | 0.012702 | 0.0 | 0.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Other | | 0.03241 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14182 ave 14182 max 14182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137383 Ave neighs/atom = 1184.34 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:02:25 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.62977 5.62977 5.62977 Created orthogonal box = (0 0 0) to (6.89504 3.98085 188.52) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.19338 7.9617 9.75105 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 = 23.3 ghost atom cutoff = 23.3 binsize = 11.65, bins = 1 1 17 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) = 5.024 | 5.024 | 5.024 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -13.572697 -13.572697 372.79393 -29.936694 -29.936694 1178.2552 -13.572697 0 100 -13.779017 -13.779017 -1.1691907 -9.6678321 9.6514147 -3.4911546 -13.779017 0 200 -13.78048 -13.78048 1.4821268 5.0430709 -0.52276332 -0.073927147 -13.78048 0 300 -13.780792 -13.780792 6.9235646 6.1924252 12.160322 2.4179463 -13.780792 0 400 -13.780951 -13.780951 -0.26028505 -0.29888081 -0.23769008 -0.24428427 -13.780951 0 500 -13.780966 -13.780966 1.9543312 1.7223654 2.8521692 1.288459 -13.780966 0 600 -13.78097 -13.78097 -0.047636621 0.035042885 0.0040424829 -0.18199523 -13.78097 0 700 -13.783453 -13.783453 -5.2413423 -11.475776 -2.7095811 -1.5386703 -13.783453 0 800 -13.812672 -13.812672 -12.370706 -7.349504 -22.305852 -7.4567611 -13.812672 0 900 -13.822386 -13.822386 2.1103277 -0.65870602 5.76523 1.2244593 -13.822386 0 1000 -13.826557 -13.826557 1.8677841 4.1791637 -1.5208811 2.9450697 -13.826557 0 1100 -13.827259 -13.827259 -0.39182181 -0.56161815 0.70722737 -1.3210746 -13.827259 0 1200 -13.829878 -13.829878 -1.4505342 -10.305905 4.0727135 1.8815893 -13.829878 0 1300 -13.830364 -13.830364 0.14624986 -1.4877424 2.4814026 -0.55491055 -13.830364 0 1400 -13.830531 -13.830531 -0.076380365 -0.23376227 -0.13802455 0.14264572 -13.830531 0 1500 -13.830637 -13.830637 0.34771475 1.5142674 -0.42800219 -0.04312092 -13.830637 0 1600 -13.830717 -13.830717 0.16383533 -0.20531182 2.2736361 -1.5768182 -13.830717 0 1700 -13.830775 -13.830775 0.17524637 0.19080885 0.014119997 0.32081028 -13.830775 0 1800 -13.830798 -13.830798 -0.14165989 0.88860769 -0.86773277 -0.4458546 -13.830798 0 1900 -13.8308 -13.8308 0.051587849 0.023728201 0.020313045 0.1107223 -13.8308 0 2000 -13.830801 -13.830801 0.049569018 -0.031731269 0.156973 0.023465327 -13.830801 0 2100 -13.830801 -13.830801 0.10055703 0.17094558 -0.065985911 0.19671141 -13.830801 0 2200 -13.830804 -13.830804 0.014300063 0.16179588 0.33484648 -0.45374217 -13.830804 0 2300 -13.830804 -13.830804 0.014591874 -0.031486298 -0.034492439 0.10975436 -13.830804 0 2400 -13.830804 -13.830804 -0.0046425506 0.0013880253 0.011032834 -0.026348511 -13.830804 0 2500 -13.830805 -13.830805 -0.0097037236 -0.070224533 -0.027916385 0.069029747 -13.830805 0 2600 -13.830805 -13.830805 0.0026418102 -0.0064500128 0.0026929172 0.011682526 -13.830805 0 2700 -13.830805 -13.830805 0.0067354278 0.0089380811 0.011346554 -7.8352247e-05 -13.830805 0 2800 -13.830805 -13.830805 -8.858811e-05 0.00031636294 -9.1706142e-05 -0.00049042113 -13.830805 0 2811 -13.830805 -13.830805 5.1574148e-06 -7.2007806e-06 5.6363385e-05 -3.369036e-05 -13.830805 0 Loop time of 44.3282 on 1 procs for 2811 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.572697439 -13.8308045482 -13.8308045482 Force two-norm initial, final = 3.98374 3.33825e-07 Force max component initial, final = 3.8054 1.81651e-07 Final line search alpha, max atom move = 0.5 9.08257e-08 Iterations, force evaluations = 2811 5609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.086 | 42.086 | 42.086 | 0.0 | 94.94 Neigh | 1.3354 | 1.3354 | 1.3354 | 0.0 | 3.01 Comm | 0.30509 | 0.30509 | 0.30509 | 0.0 | 0.69 Output | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6003 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14136 ave 14136 max 14136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137526 ave 137526 max 137526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137526 Ave neighs/atom = 1185.57 Neighbor list builds = 731 Dangerous builds = 467 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2811 -13.570898 -13.570898 371.48026 77.59935 -133.95103 1170.7924 -13.570898 0 2900 -13.774307 -13.774307 -9.8853827 1.8049345 -22.267377 -9.1937059 -13.774307 0 3000 -13.776191 -13.776191 -0.074698335 -0.61319826 -0.31416497 0.70326823 -13.776191 0 3100 -13.77668 -13.77668 -0.16675121 0.21279085 -0.36438266 -0.34866183 -13.77668 0 3200 -13.777038 -13.777038 -6.7310299 -12.350919 1.472212 -9.3143825 -13.777038 0 3300 -13.80957 -13.80957 142.27245 98.79618 192.93832 135.08285 -13.80957 0 3400 -13.823343 -13.823343 -1.1684892 -1.78909 -1.2943685 -0.42200915 -13.823343 0 3500 -13.82858 -13.82858 -7.2725016 -7.5041318 1.2515993 -15.564972 -13.82858 0 3600 -13.830576 -13.830576 -2.9981309 -2.9406929 -5.926691 -0.12700883 -13.830576 0 3700 -13.83201 -13.83201 -0.69610161 -0.50365124 -0.46415411 -1.1204995 -13.83201 0 3800 -13.832564 -13.832564 2.1359242 4.5932861 1.1597265 0.65475983 -13.832564 0 3900 -13.832888 -13.832888 1.5790641 -2.5060315 1.632973 5.6102506 -13.832888 0 4000 -13.833591 -13.833591 -2.8726108 -6.0309365 -1.6005215 -0.98637428 -13.833591 0 4100 -13.833732 -13.833732 0.18361295 0.036480746 0.75606478 -0.24170669 -13.833732 0 4200 -13.833766 -13.833766 0.16771228 0.38489832 0.96809144 -0.84985291 -13.833766 0 4300 -13.833835 -13.833835 0.034684868 0.10032636 0.067175242 -0.063447001 -13.833835 0 4400 -13.833858 -13.833858 -0.1219925 -0.12034366 -0.17630472 -0.069329142 -13.833858 0 4500 -13.833859 -13.833859 -0.23627044 -0.12724018 -0.21907528 -0.36249587 -13.833859 0 4600 -13.833861 -13.833861 -0.0025385561 -0.01553485 -0.00068319362 0.0086023758 -13.833861 0 4700 -13.833861 -13.833861 0.004264059 -0.01975443 -0.094516261 0.12706287 -13.833861 0 4800 -13.833862 -13.833862 -0.081461416 -0.083390244 -0.0040631912 -0.15693081 -13.833862 0 4900 -13.833862 -13.833862 -0.013169552 0.0070684176 -0.043893606 -0.0026834683 -13.833862 0 5000 -13.833863 -13.833863 -0.018321408 0.17865215 -0.054237702 -0.17937867 -13.833863 0 5100 -13.833863 -13.833863 0.096743713 0.26802403 0.04376639 -0.02155928 -13.833863 0 5200 -13.833863 -13.833863 -0.0047674781 -0.0069833504 -0.0018528639 -0.0054662199 -13.833863 0 5300 -13.833863 -13.833863 0.01179492 0.011474103 0.01226285 0.011647806 -13.833863 0 5400 -13.833863 -13.833863 -0.00056914266 -0.001834458 -0.0026106861 0.0027377161 -13.833863 0 5500 -13.833863 -13.833863 -0.0020528022 -0.0012138049 -0.001547467 -0.0033971347 -13.833863 0 5600 -13.833863 -13.833863 0.00046252563 0.00092319317 0.0012306661 -0.00076628241 -13.833863 0 5700 -13.833863 -13.833863 0.00083897318 0.0011943588 -0.0014257208 0.0027482816 -13.833863 0 5800 -13.833863 -13.833863 0.00052563989 0.0023856713 -0.0011616833 0.00035293166 -13.833863 0 5900 -13.833863 -13.833863 -0.001760627 -0.00348385 -0.0022445921 0.00044656099 -13.833863 0 5974 -13.833863 -13.833863 -1.7796341e-07 9.8052281e-07 -8.5824542e-07 -6.5616763e-07 -13.833863 0 Loop time of 49.6064 on 1 procs for 3163 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5708980726 -13.8338630652 -13.8338630652 Force two-norm initial, final = 3.98577 3.76775e-07 Force max component initial, final = 3.78179 8.6322e-08 Final line search alpha, max atom move = 0.5 4.3161e-08 Iterations, force evaluations = 3163 6315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.293 | 47.293 | 47.293 | 0.0 | 95.34 Neigh | 1.3068 | 1.3068 | 1.3068 | 0.0 | 2.63 Comm | 0.33285 | 0.33285 | 0.33285 | 0.0 | 0.67 Output | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6725 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137926 ave 137926 max 137926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137926 Ave neighs/atom = 1189.02 Neighbor list builds = 724 Dangerous builds = 442 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5974 -13.83394 -13.83394 0.12709859 0.26353365 0.26452253 -0.14676041 -13.83394 0 6000 -13.83394 -13.83394 0.0010349874 0.0039758344 -0.0026552592 0.001784387 -13.83394 0 6100 -13.83394 -13.83394 0.00048915785 0.0010009691 -0.00062124243 0.0010877469 -13.83394 0 6200 -13.83394 -13.83394 8.3218302e-05 -0.00033388034 -1.9585294e-05 0.00060312053 -13.83394 0 6300 -13.83394 -13.83394 1.2337514e-05 -5.3368881e-05 9.3650547e-05 -3.269123e-06 -13.83394 0 6400 -13.83394 -13.83394 4.4084907e-07 1.4000546e-06 1.1391005e-06 -1.2166079e-06 -13.83394 0 6500 -13.83394 -13.83394 -2.4746002e-08 -1.0468048e-07 -6.7895499e-08 9.8337971e-08 -13.83394 0 6513 -13.83394 -13.83394 -1.3864501e-09 -9.6887673e-10 -9.5362214e-10 -2.2368514e-09 -13.83394 0 Loop time of 8.23193 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 = -13.8339400713 -13.8339400947 -13.8339400947 Force two-norm initial, final = 0.00129872 1.2156e-11 Force max component initial, final = 0.000854327 7.2244e-12 Final line search alpha, max atom move = 1 7.2244e-12 Iterations, force evaluations = 539 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0749 | 8.0749 | 8.0749 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043594 | 0.043594 | 0.043594 | 0.0 | 0.53 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.01 Other | | 0.1128 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14172 ave 14172 max 14172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137493 ave 137493 max 137493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137493 Ave neighs/atom = 1185.28 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6513 -13.802374 -13.802374 48.414029 -58.670805 77.207811 126.70508 -13.802374 0 6600 -13.809553 -13.809553 -7.4580941 -2.8742918 -1.9528024 -17.547188 -13.809553 0 6700 -13.80966 -13.80966 -0.083872434 -0.10991342 -0.0081659908 -0.13353789 -13.80966 0 6800 -13.809661 -13.809661 -0.042504428 -0.060417948 -0.00073715964 -0.066358177 -13.809661 0 6900 -13.809661 -13.809661 0.012117292 0.011566029 0.01733043 0.0074554173 -13.809661 0 7000 -13.809661 -13.809661 0.0014916659 -0.0025234884 0.0015938507 0.0054046355 -13.809661 0 7063 -13.809661 -13.809661 0.00064448754 0.00094278439 0.00063203097 0.00035864726 -13.809661 0 Loop time of 8.52629 on 1 procs for 550 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8023740532 -13.8096610826 -13.8096610826 Force two-norm initial, final = 0.522929 3.9065e-06 Force max component initial, final = 0.40922 3.05173e-06 Final line search alpha, max atom move = 1 3.05173e-06 Iterations, force evaluations = 550 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.214 | 8.214 | 8.214 | 0.0 | 96.34 Neigh | 0.14238 | 0.14238 | 0.14238 | 0.0 | 1.67 Comm | 0.052705 | 0.052705 | 0.052705 | 0.0 | 0.62 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.01 Other | | 0.1166 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 Neighbor list builds = 77 Dangerous builds = 46 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7063 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7063 -13.809649 -13.809649 0.02024316 -0.012406277 0.020854297 0.05228146 -13.809649 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: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 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 : 7063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7063 -13.809649 -13.809649 0.02024316 -0.012406277 0.020854297 0.05228146 -13.809649 0 7100 -13.809649 -13.809649 0.0070360468 0.0038571732 0.0042364988 0.013014468 -13.809649 0 7200 -13.809649 -13.809649 0.00036581099 2.8001576e-05 0.00035932165 0.00071010975 -13.809649 0 7300 -13.809649 -13.809649 2.0561875e-05 -2.3184909e-05 7.7811859e-05 7.0586757e-06 -13.809649 0 7400 -13.809649 -13.809649 2.1534913e-06 5.1712464e-06 5.812049e-06 -4.5228215e-06 -13.809649 0 7418 -13.809649 -13.809649 -7.7023904e-09 -4.822911e-09 -1.0644476e-08 -7.6397846e-09 -13.809649 0 Loop time of 5.40167 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8096487946 -13.8096487962 -13.8096487962 Force two-norm initial, final = 0.000189729 2.211e-09 Force max component initial, final = 0.00016905 3.8387e-10 Final line search alpha, max atom move = 0.5 1.91935e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2979 | 5.2979 | 5.2979 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028933 | 0.028933 | 0.028933 | 0.0 | 0.54 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.00 Modify | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.01 Other | | 0.07445 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7418 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7418 -13.809645 -13.809645 0.0065129723 -0.004419941 0.0067182065 0.017240651 -13.809645 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: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 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 : 7418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7418 -13.809645 -13.809645 0.0065129723 -0.004419941 0.0067182065 0.017240651 -13.809645 0 7500 -13.809645 -13.809645 -0.00098078601 -0.0020041027 -0.00085387566 -8.4379695e-05 -13.809645 0 7600 -13.809645 -13.809645 -0.00013363906 -0.00022640105 -0.00016004944 -1.4466696e-05 -13.809645 0 7700 -13.809645 -13.809645 -2.2368591e-05 -2.7174351e-05 -3.1042964e-05 -8.8884571e-06 -13.809645 0 7789 -13.809645 -13.809645 5.6292109e-07 -3.088229e-07 -1.3473176e-07 2.1323179e-06 -13.809645 0 Loop time of 5.73192 on 1 procs for 371 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8096447192 -13.8096447193 -13.8096447193 Force two-norm initial, final = 6.26231e-05 8.6997e-09 Force max component initial, final = 5.57469e-05 6.89476e-09 Final line search alpha, max atom move = 0.5 3.44738e-09 Iterations, force evaluations = 371 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6237 | 5.6237 | 5.6237 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030145 | 0.030145 | 0.030145 | 0.0 | 0.53 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.01 Other | | 0.07771 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7789 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7789 -13.809649 -13.809649 -0.0065717788 0.0045064691 -0.0067830951 -0.01743871 -13.809649 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 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 : 7789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7789 -13.809649 -13.809649 -0.0065717788 0.0045064691 -0.0067830951 -0.01743871 -13.809649 0 7800 -13.809649 -13.809649 -3.4829335e-05 0.00044190452 0.00037149888 -0.0009178914 -13.809649 0 7900 -13.809649 -13.809649 -1.6551632e-05 -1.4620342e-05 -1.8590569e-05 -1.6443987e-05 -13.809649 0 8000 -13.809649 -13.809649 -1.503467e-06 -1.1125494e-06 -1.6825321e-06 -1.7153195e-06 -13.809649 0 8100 -13.809649 -13.809649 -2.8777047e-07 -2.3978766e-07 -2.4661203e-07 -3.7691173e-07 -13.809649 0 8144 -13.809649 -13.809649 -5.6306294e-10 -2.0203012e-09 2.7917568e-11 3.0319481e-10 -13.809649 0 Loop time of 5.39004 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8096488527 -13.8096488529 -13.8096488529 Force two-norm initial, final = 6.33425e-05 7.73758e-10 Force max component initial, final = 5.63874e-05 1.62723e-10 Final line search alpha, max atom move = 0.5 8.13614e-11 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2867 | 5.2867 | 5.2867 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028617 | 0.028617 | 0.028617 | 0.0 | 0.53 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.00 Modify | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.01 Other | | 0.07431 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8144 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8144 -13.809646 -13.809646 0.0049220822 -0.0033694563 0.0050794589 0.013056244 -13.809646 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 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 : 8144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8144 -13.809646 -13.809646 0.0049220822 -0.0033694563 0.0050794589 0.013056244 -13.809646 0 8166 -13.809646 -13.809646 6.7377017e-06 6.4562232e-05 1.4185791e-05 -5.8534918e-05 -13.809646 0 Loop time of 0.344117 on 1 procs for 22 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8096457597 -13.8096457598 -13.8096457598 Force two-norm initial, final = 4.7422e-05 7.73892e-07 Force max component initial, final = 4.22168e-05 2.51248e-07 Final line search alpha, max atom move = 0.5 1.25624e-07 Iterations, force evaluations = 22 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33773 | 0.33773 | 0.33773 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017893 | 0.0017893 | 0.0017893 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Other | | 0.004574 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8166 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8166 -13.809645 -13.809645 0.0016574218 -0.0010730931 0.001718192 0.0043271664 -13.809645 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: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 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 : 8166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8166 -13.809645 -13.809645 0.0016574218 -0.0010730931 0.001718192 0.0043271664 -13.809645 0 8181 -13.809645 -13.809645 -1.8858616e-05 0.00025635744 -0.00032705033 1.4117046e-05 -13.809645 0 Loop time of 0.235251 on 1 procs for 15 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8096447193 -13.8096447193 -13.8096447193 Force two-norm initial, final = 1.57554e-05 1.63099e-06 Force max component initial, final = 1.39917e-05 1.0575e-06 Final line search alpha, max atom move = 0.5 5.28752e-07 Iterations, force evaluations = 15 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23083 | 0.23083 | 0.23083 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012443 | 0.0012443 | 0.0012443 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.01 Other | | 0.003163 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8181 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8181 -13.809646 -13.809646 -0.0016395716 0.0013503661 -0.0019983418 -0.0042707391 -13.809646 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: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 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 : 8181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8181 -13.809646 -13.809646 -0.0016395716 0.0013503661 -0.0019983418 -0.0042707391 -13.809646 0 8196 -13.809646 -13.809646 -5.359105e-06 -9.3103781e-05 9.149678e-05 -1.4470314e-05 -13.809646 0 Loop time of 0.237188 on 1 procs for 15 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8096457315 -13.8096457315 -13.8096457315 Force two-norm initial, final = 1.61502e-05 5.62565e-07 Force max component initial, final = 1.38093e-05 3.01047e-07 Final line search alpha, max atom move = 0.5 1.50524e-07 Iterations, force evaluations = 15 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23279 | 0.23279 | 0.23279 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012789 | 0.0012789 | 0.0012789 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.01 Other | | 0.00311 | | | 1.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8196 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8196 -13.809645 -13.809645 0.001213935 -0.00091907827 0.0013490723 0.003211811 -13.809645 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: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 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 : 8196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8196 -13.809645 -13.809645 0.001213935 -0.00091907827 0.0013490723 0.003211811 -13.809645 0 8200 -13.809645 -13.809645 -4.87602e-05 -4.3301339e-05 -4.4707705e-05 -5.8271557e-05 -13.809645 0 8239 -13.809645 -13.809645 0.0002886647 0.00027964842 0.00031727905 0.00026906664 -13.809645 0 Loop time of 0.655603 on 1 procs for 43 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8096449688 -13.8096449688 -13.8096449688 Force two-norm initial, final = 1.18524e-05 1.65263e-06 Force max component initial, final = 1.03853e-05 1.02591e-06 Final line search alpha, max atom move = 1 1.02591e-06 Iterations, force evaluations = 43 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6431 | 0.6431 | 0.6431 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034957 | 0.0034957 | 0.0034957 | 0.0 | 0.53 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.00 Other | | 0.008954 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8239 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8239 -13.809645 -13.809645 0.00069010587 1.1596782e-05 0.00073102117 0.0013276997 -13.809645 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: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 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 : 8239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8239 -13.809645 -13.809645 0.00069010587 1.1596782e-05 0.00073102117 0.0013276997 -13.809645 0 8255 -13.809645 -13.809645 2.8659714e-06 9.7234126e-07 1.1926613e-06 6.4329115e-06 -13.809645 0 Loop time of 0.244788 on 1 procs for 16 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8096447193 -13.8096447193 -13.8096447193 Force two-norm initial, final = 4.96928e-06 4.86427e-08 Force max component initial, final = 4.29306e-06 2.08006e-08 Final line search alpha, max atom move = 0.5 1.04003e-08 Iterations, force evaluations = 16 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24029 | 0.24029 | 0.24029 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012879 | 0.0012879 | 0.0012879 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.01 Other | | 0.003198 | | | 1.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8255 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8255 -13.809645 -13.809645 -0.00041354279 0.00029083302 -0.00042888564 -0.0011025757 -13.809645 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: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 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 : 8255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8255 -13.809645 -13.809645 -0.00041354279 0.00029083302 -0.00042888564 -0.0011025757 -13.809645 0 8266 -13.809645 -13.809645 -4.3540114e-06 -5.203251e-06 -4.1611457e-06 -3.6976374e-06 -13.809645 0 Loop time of 0.174535 on 1 procs for 11 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.809644983 -13.809644983 -13.809644983 Force two-norm initial, final = 4.01279e-06 1.36304e-07 Force max component initial, final = 3.56513e-06 4.66703e-08 Final line search alpha, max atom move = 0.5 2.33351e-08 Iterations, force evaluations = 11 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17131 | 0.17131 | 0.17131 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-06 | 8.3447e-06 | 8.3447e-06 | 0.0 | 0.00 Other | | 0.002287 | | | 1.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8266 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8266 -13.809645 -13.809645 0.00030608249 -0.00021987349 0.00031635673 0.00082176424 -13.809645 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: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 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 : 8266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8266 -13.809645 -13.809645 0.00030608249 -0.00021987349 0.00031635673 0.00082176424 -13.809645 0 8298 -13.809645 -13.809645 1.4259816e-06 2.4325968e-06 2.5234842e-06 -6.7813609e-07 -13.809645 0 Loop time of 0.49099 on 1 procs for 32 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.809644787 -13.809644787 -13.809644787 Force two-norm initial, final = 2.99069e-06 1.631e-08 Force max component initial, final = 2.65714e-06 8.15958e-09 Final line search alpha, max atom move = 0.5 4.07979e-09 Iterations, force evaluations = 32 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48175 | 0.48175 | 0.48175 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026031 | 0.0026031 | 0.0026031 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.01 Other | | 0.006613 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8298 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8298 -13.809645 -13.809645 0.0001073998 -7.2759128e-05 0.0001120857 0.00028287282 -13.809645 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 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 : 8298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8298 -13.809645 -13.809645 0.0001073998 -7.2759128e-05 0.0001120857 0.00028287282 -13.809645 0 8300 -13.809645 -13.809645 1.3142318e-05 3.1190253e-05 2.2364436e-05 -1.4127734e-05 -13.809645 0 8400 -13.809645 -13.809645 2.1464439e-06 1.643159e-06 1.7230485e-06 3.073124e-06 -13.809645 0 8500 -13.809645 -13.809645 9.9733269e-07 9.9625823e-07 1.1422444e-06 8.5349545e-07 -13.809645 0 8600 -13.809645 -13.809645 8.7083102e-07 1.2981606e-06 1.0110484e-06 3.0328414e-07 -13.809645 0 8651 -13.809645 -13.809645 -3.2744419e-09 1.5504623e-09 4.2076103e-09 -1.5581398e-08 -13.809645 0 Loop time of 5.36279 on 1 procs for 353 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8096447193 -13.8096447193 -13.8096447193 Force two-norm initial, final = 1.03115e-06 1.91238e-10 Force max component initial, final = 9.14658e-07 5.03818e-11 Final line search alpha, max atom move = 0.5 2.51909e-11 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2599 | 5.2599 | 5.2599 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028645 | 0.028645 | 0.028645 | 0.0 | 0.53 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.01 Other | | 0.07381 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8651 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8651 -13.809645 -13.809645 -9.8492269e-05 6.4287902e-05 -0.00010138877 -0.00025837594 -13.809645 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: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 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 : 8651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8651 -13.809645 -13.809645 -9.8492269e-05 6.4287902e-05 -0.00010138877 -0.00025837594 -13.809645 0 8656 -13.809645 -13.809645 -3.1072568e-07 -1.9420147e-07 -4.1782074e-07 -3.2015483e-07 -13.809645 0 Loop time of 0.0840888 on 1 procs for 5 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8096447799 -13.8096447799 -13.8096447799 Force two-norm initial, final = 9.41699e-07 6.77999e-08 Force max component initial, final = 8.35448e-07 2.26288e-08 Final line search alpha, max atom move = 0.5 1.13144e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082601 | 0.082601 | 0.082601 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-06 | 2.861e-06 | 2.861e-06 | 0.0 | 0.00 Other | | 0.001044 | | | 1.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8656 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8656 -13.809645 -13.809645 7.4491657e-05 -4.9772173e-05 7.6648114e-05 0.00019659903 -13.809645 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: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 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 : 8656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8656 -13.809645 -13.809645 7.4491657e-05 -4.9772173e-05 7.6648114e-05 0.00019659903 -13.809645 0 8668 -13.809645 -13.809645 8.1493997e-10 3.6164052e-07 -4.0833831e-07 4.914261e-08 -13.809645 0 Loop time of 0.182071 on 1 procs for 12 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8096447336 -13.8096447336 -13.8096447336 Force two-norm initial, final = 7.18618e-07 6.13447e-09 Force max component initial, final = 6.35695e-07 1.5005e-09 Final line search alpha, max atom move = 0.5 7.5025e-10 Iterations, force evaluations = 12 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17871 | 0.17871 | 0.17871 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.01 Other | | 0.0024 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8668 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8668 -13.809645 -13.809645 2.36875e-05 -1.4346809e-05 2.3918782e-05 6.1490527e-05 -13.809645 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: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 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 : 8668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8668 -13.809645 -13.809645 2.36875e-05 -1.4346809e-05 2.3918782e-05 6.1490527e-05 -13.809645 0 8700 -13.809645 -13.809645 -2.7397855e-06 -2.7691997e-06 -2.7849595e-06 -2.6651975e-06 -13.809645 0 8800 -13.809645 -13.809645 -1.6394409e-08 -1.530555e-08 -2.790019e-08 -5.977488e-09 -13.809645 0 8830 -13.809645 -13.809645 -2.9104596e-09 -2.7005853e-09 -5.8534376e-10 -5.4454497e-09 -13.809645 0 Loop time of 2.47785 on 1 procs for 162 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8096447193 -13.8096447193 -13.8096447193 Force two-norm initial, final = 2.26017e-07 2.17642e-11 Force max component initial, final = 1.98827e-07 1.76076e-11 Final line search alpha, max atom move = 1 1.76076e-11 Iterations, force evaluations = 162 322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4307 | 2.4307 | 2.4307 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013092 | 0.013092 | 0.013092 | 0.0 | 0.53 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Other | | 0.03384 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8830 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8830 -13.809645 -13.809645 -2.7431937e-05 2.0158365e-05 -2.8412257e-05 -7.404192e-05 -13.809645 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 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 : 8830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8830 -13.809645 -13.809645 -2.7431937e-05 2.0158365e-05 -2.8412257e-05 -7.404192e-05 -13.809645 0 8900 -13.809645 -13.809645 -2.7213416e-08 2.2171473e-08 -1.7812865e-08 -8.5998856e-08 -13.809645 0 8994 -13.809645 -13.809645 -1.2699409e-09 -2.3182884e-09 -1.7363744e-09 2.4484007e-10 -13.809645 0 Loop time of 2.4945 on 1 procs for 164 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8096447371 -13.8096447371 -13.8096447371 Force two-norm initial, final = 2.7166e-07 1.73302e-11 Force max component initial, final = 2.39412e-07 7.49609e-12 Final line search alpha, max atom move = 0.5 3.74805e-12 Iterations, force evaluations = 164 327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4465 | 2.4465 | 2.4465 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013341 | 0.013341 | 0.013341 | 0.0 | 0.53 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Other | | 0.03444 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8994 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8994 -13.809645 -13.809645 2.0102712e-05 -1.4441546e-05 2.0796453e-05 5.3953229e-05 -13.809645 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: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 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 : 8994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8994 -13.809645 -13.809645 2.0102712e-05 -1.4441546e-05 2.0796453e-05 5.3953229e-05 -13.809645 0 9000 -13.809645 -13.809645 -2.9421673e-06 -2.9594208e-06 -2.9366232e-06 -2.930458e-06 -13.809645 0 9100 -13.809645 -13.809645 3.2054667e-08 1.9144184e-08 2.1009288e-08 5.6010529e-08 -13.809645 0 9200 -13.809645 -13.809645 6.7582495e-09 1.6078595e-09 2.6906499e-09 1.5976239e-08 -13.809645 0 9300 -13.809645 -13.809645 1.6190259e-09 4.5923592e-10 8.3829082e-10 3.5595509e-09 -13.809645 0 9321 -13.809645 -13.809645 6.7059178e-11 3.929005e-10 3.9450117e-10 -5.8622414e-10 -13.809645 0 Loop time of 5.01348 on 1 procs for 327 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13.8096447242 -13.8096447242 -13.8096447242 Force two-norm initial, final = 1.96897e-07 2.63386e-12 Force max component initial, final = 1.74456e-07 1.89553e-12 Final line search alpha, max atom move = 1 1.89553e-12 Iterations, force evaluations = 327 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9182 | 4.9182 | 4.9182 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026436 | 0.026436 | 0.026436 | 0.0 | 0.53 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.01 Other | | 0.06847 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9321 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9321 -13.809645 -13.809645 7.3251201e-06 -5.7214525e-06 7.6138848e-06 2.0082928e-05 -13.809645 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: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 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 : 9321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9321 -13.809645 -13.809645 7.3251201e-06 -5.7214525e-06 7.6138848e-06 2.0082928e-05 -13.809645 0 9339 -13.809645 -13.809645 -4.2526575e-09 -8.0487524e-09 -1.2161718e-09 -3.4930484e-09 -13.809645 0 Loop time of 0.274053 on 1 procs for 18 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.8096447193 -13.8096447193 -13.8096447193 Force two-norm initial, final = 7.54564e-08 1.32375e-09 Force max component initial, final = 6.49373e-08 3.77971e-10 Final line search alpha, max atom move = 0.5 1.88986e-10 Iterations, force evaluations = 18 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26888 | 0.26888 | 0.26888 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014801 | 0.0014801 | 0.0014801 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.00 Other | | 0.003684 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14169 ave 14169 max 14169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137457 ave 137457 max 137457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137457 Ave neighs/atom = 1184.97 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:02:25 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 ***********************************************************